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Curriculum Vitae (excluding IP, innovation & commercialisation matters)

Niall J. English

Current Position (with brief synopses of core research, teaching and contribution)

Professor, School of Chemical & Bioprocess Engineering, UCD

Since 1st January 2007

(Appointed permanent lecturer 1 Jan 2007; tenured Dec 2009; senior lecturer 1 Jan 2014; professor

since 1 Feb 2017)

Research: My interests focus on molecular and electronic-level modelling of: (i) the effects of

electromagnetic and electric fields on (nano)materials and biological systems; (ii) solar-energy materials

design; (iii) water, ice and clathrate hydrate simulation; (iv) general applications of molecular

simulation towards energy; and (v) computational nanoscience. In so doing, my group and I employ and

develop both classical and quantum molecular simulation techniques and codes. Recently, we have also

been developing an experimental programme on hydrates, solar cells and CO2 pressure-swing absorption.

Teaching: I coordinate and teach five courses: chemical-engineering design, advanced experimental

design, thermodynamics and process control (3rd/4th/5th year B.E. & M.E. in Chemical & Mechanical

Engineering). I also teach a course on classical molecular simulation (via traditional and

videoconference delivery to UCD, TCD, QUB and UCC in Ireland, aimed at postgraduates but freely

open to all interested). I also tailor course material for international undergraduate students for home

university requirements. During 2007-2009, I also taught ‘Process Engineering for Scientists’, for 3rd

year B.Sc. (Chemistry). I coordinate the UCD MEngSc programmes on Chemical Engineering and the

‘Interfacial Engineering of Advanced Materials’. I coordinate various School seminar series.

Contribution: I manage high-performance (HPC) computing platforms at UCD for Engineering. I

referee around a dozen grant applications per year, as well as 1-2 research articles weekly. I am a senior

member of AIChE, Fellow of the IChemE and a member of the ACS, a member of the ICHEC Science

Council, and I have run various CECAM workshops. I am an active member of CECAM and PRACE. I

coordinate timetabling in Engineering (the entire Faculty) – a very onerous and demanding task.

Previous Experience (with brief summaries)

Computational scientist, Chemical Computing Group, Cambridge (Great Britain)

Apr. 2005 – Jan. 2007

Responsible for (parallel) code development, maintenance and support of MOE software package for

life science modelling. I developed and implemented large-scale simulation protocols for drug and

protein design and development, used chiefly by pharmaceutical R&D groups and biotech companies. I

also provided support, consultancy and training for clients. At this time, I had various collaborations

with industrial bio-molecular simulation R&D personnel and international academic partners.

Research associate at both U.S. D.O.E. National Energy Technology Laboratory (NETL),

Pittsburgh, and the Dept. of Chemical Engineering, University of Pittsburgh

Mar. 2004 – Mar. 2005

Member of interdisciplinary research groups with chemical engineers, experimental and theoretical

chemists, physicists and materials scientists. I performed fundamental and applied molecular simulation

on water, gas hydrate dissociation and of metal oxides in electromagnetic fields, and I was involved

heavily in collaborations with Profs. Karl Johnson and Dan Sorescu (Univ. of Pittsburgh/DOE). I

performed simulation studies of hydrate thermal conductivity with DOE experimentalists.

Education

Graduate Certificate (University Teaching and Learning), Univ. College Dublin 2010

Ph.D., Dept. of Chemical Engineering, Univ. College Dublin (awarded 20 Apr 2004) 2000 – 2003

(Molecular Simulation of Gas Hydrate Crystallisation in Electromagnetic Fields)

B.E. (Chemical Engineering), 1st Class (Top of class all 4 years), Univ. College Dublin 1996 – 2000

Languages

Irish, English and fluent French - written and spoken

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Professional Activities & Administration

Fellow of the IChemE and reviewer of its endorsed training materials (since April 2020)

External examinership for Ph.D. viva voce examinations internationally (Jan 2017 to date)

UCD representative on European CESAER network’s Research-Infrastructure panel (Oct 2016 to date)

School of Chemical & Bioprocess Engineering Energy-theme research leader (Jan 2016 to date)

COST-action referee (review-panel member) (April 2015 to date)

Host for COST STSM (Oct 214 to date) and ICUF-scholarship (Feb 2016 to date) research visits

Chem.-eng. representative on mathematics (since 2009) and cognate-discipline (Mar. 2016) groups

Irish delegate on management committee for EU Commission COST Action ES1405: ‘Marine Gas

Hydrates: An Indigenous Resource of Natural Gas for Europe (MIGRATE)’ – Dec 2014 to March 2019

Reviewer of European peta-scale computing (PRACE) proposals (Dec 2010 to date)

Membership of and chairing doctoral-study panels for Ph.D. students at UCD (May 2011 to date)

Extensive service of both internal examinership for, and chairing of, Ph.D. viva voce examinations

at UCD (since Sep 2010)

Committee member of the Nanoscale Simulators in Ireland (NSI), member of the Atlantic Centre

for Atomistic Simulation (ACAM)/CECAM-ie, and chair of the User’s Council of Irish Centre for

High End Computing (ICHEC)

Co-organiser of curriculum and development of the NSI molecular simulation training initiative

Member of B.E. mathematics curriculum review group and UCD Engineering international

engagement group (since Spring 2010)

International postgraduate student recruitment (participant on Chinese university visits – Mar. 2010)

Experience in workshop/symposium organisation (NSI symposia 2007-2008 and CECAM –

ACAM – SimBioMa Workshops on Clathrate Hydrate Molecular Simulation, May 2010 at UCD

and Molecular Simulation in External Electric and Electromagnetic Fields, May 2011 at UCD)

Co-organised CECAM/Marie-Curie workshop - Simulation for Chemical Technologies, UCD, June 2018

Organised 8-lecture seminar series in energy at UCD Chemical Engineering (Spring 2016),

featuring invited prominent international researchers

Organised Irish Atomistic Simulators 2016 meeting at UCD Engineering (Jan 2016)

Organised MIGHTY workshop in April 2015 and conference in December 2016, at UCD

Co-organiser for MIGHTY 2017 and 2018 conferences (on gas hydrates) at Queen’s University Belfast

Organising committee of the Universitas 21 Graduate Research Conference at UCD (June 2013)

Manager of SFI-funded HPC cluster: grant, specification, procurement, installation, administration

Chairing sessions at international conferences (Physics and Chemistry of Ice, Sapporo, Sep.2010)

Assigning final-year students in School to research project mentors, and their attendance at seminars

Outreach activities: on School committee. I prepared an article for Spin Magazine and do school visits.

Chartered Member of Institution of Chemical Engineers (IChemE), senior member of American

Institute of Chemical Engineers (AIChE) and member of American Chemical Society (ACS)

Reviewer (typically 6-10 per month) for, inter alia, Nature, Nature Chem., Phys. Rev. Lett., Nature

Comm., J. Am. Chem. Soc., J. Phys. Chem., J. Chem. Phys., Phys. Chem. Chem. Phys., Mol. Phys.

Reviewer for European Research Council, ACS Petroleum Division funding applications, for

Czech Academy of Sciences and Italian Research Council

Reviewer for UCD Seed Funding applications (since March 2010)

School contact point with UCD Library (since Oct. 2013)

Member of the Research IT (since Spring 2012) and HPC steering (since Jan. 2016) committees

Represented UCD on the HEA review of HPC activities in Ireland (Jan 2011)

Mentoring for incoming first-year engineering students (since Aug. 2010)

Mentoring for engineering Ad Astra Academy students (since Nov. 2012)

Timetabling representative for chemical engineering (Mar. 2013) and chair of Engineering

timetabling committee (since Dec. 2013)

Member of ICHEC Science Council (since June 2013)

SCBE Head of Research and Innovation (Sep 2019 – Aug 2022), including Research Integrity

Editorial activity: special-issue editor on hydrogen hydrates for Applied Science (since July 2019)

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Awards Received

Ireland Canada University Foundation, visiting-professorship bursary for Prof. John Tse (Jan 2020)

UCD spin-out of the year for BioSimulytics Ltd. (winner of Venture-Launch scheme), Nov. 2019

“Distinguished Conference Co-organiser”, IEEE HPCS-conference committee (HPCS, Dublin), July 2019

Editor’s Pick for J. Chem. Phys. article: Molecular-dynamics study of propane-hydrate dissociation:

Fluctuation-dissipation and non-equilibrium analysis (March 2018)

UCD seed funding – conference travel (Telluride workshop on Hydrate Fundamentals, Jul 2015)

Travel bursary for Ph.D. student in my group to PRACE School (EPCC, Edinburgh) – Mar. 2011

‘Grand challenge’ usage - 1.2 M core-hours on JADE cluster (CINES, Montpellier) – Mar. 2010

Usage of high-memory Blue Gene/P HPC facility (IBM Rochester, Minnesota) – Oct. 2009

250,000 core-hours on prototype PRACE petascale supercomputing clusters for ab initio molecular

dynamics code benchmarking (one of three internationally) (Jul.-Nov. 2009)

UCD seed funding: conferences (ACS & WCCE, Aug ’09; PCI, Sep ’10; Telluride hydrates, Jul ’15)

200,000 core-hours on British HECToR HPC service for molecular simulation (Apr. 2009)

Royal Irish Academy incoming research visit bursary (for Prof. John Tse, May 2008)

Award for one-month Canadian research visit and lecture tour, Ireland Canada University

Foundation: “Computational Modelling of Hydrogen Storage in Hydrates” (Jul.-Aug. 2007).

Scholarship award, International Society of Pharmaceutical Engineers, Irish Branch (Nov. 2000)

Gold Medal from UCD Engineering Graduates Association: Final Year Research Project (Jun. 2000)

Ferdinand de Lesseps Gold Medal, HEA Engineering French Certificate (Jun. 2000)

First Place Award in Chemical Engineering B.E., UCD (1997, 1998, 1999, 2000)

Current supervision of research personnel

HaoLun Wu (PhD student; since Sep. 2019; molecular simulation of proteins)

Mozdhe Shiranirad (Research-Masters student; since Sep. 2019; simulation of water/metal-oxide interfaces)

Stephanie Jardim (PhD student; since Feb. 2019; simulation of water/metal-oxide interfaces)

Joan Margineda (Research-Masters student; since Sep. 2018; simulation of water/metal-oxide interfaces)

Daire O’Carroll (PhD student; since June 2018; simulation of water/metal-oxide interfaces)

Yogeshwaran Krishnan (PhD student; since May 2018; simulation of energy processes at interfaces)

Leila Keishvarz (Postdoc; since March 2020, CO2 removal from gas)

Ahmad Mashal (Postdoc; since Feb 2020, wastewater treatment and CO2 removal from gas)

Feng Xue (Postdoc; since Oct 2019, hydrates and wastewater treatment)

Pralok Samanta (Postdoc; since Mar 2018; simulation of molecular crystals)

Mohammad Reza Ghaani (Postdoc; since Oct 2016; experiment and simulation of hydrogen hydrates)

Past mentoring of postgraduate students, postdoctoral researchers and research personnel

Christian Burnham (Postdoc; Sep 2015 – May 2017; Jan 2018 - Mar 2020; simulation of molecular crystals)

Dolores Melgar Freire (Postdoc; Jan 2017-Mar 2019; molecular simulation of petro-geological systems)

Qiang Guo (Taught Masters, May –Sep 2018; Pressurised ice and magnetic fields on clathrate hydrates)

Colm O’Riada (experimental gas-hydrates crystallisation kinetics and ice-water molecular simulation)

Mario Bernardi (Visiting Masters-by-Research Student from La Sapienza Univ., Mar.-May 2018

and Aug.-Nov 2018; Electric and e/m field effects on proteins)

Prithwish Nandi (Postdoc; Dec 2015 – May 2017; biomolecule-water interactions; hydrate-

formation experiments)

José Angel Martinez Gonzalez (Postdoc; Sep 2015 – June 2018; MD of water in heterogeneous

environments)

Zdenek Futera (Postdoc; Sep 2015 - Dec 2016; molecular simulation of water-semiconductor

surfaces and hydrogen hydrates)

Peter Dobbyn (Equipment designer; Jan-Jun 2016, part-time; fabrication/design of experimental

apparatus)

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Aaron Byrne (PhD; Jan. 2014-Jun 2016; Ab initio molecular modelling of dye-sensitised solar

cells)

Erika Trapani (Visiting Masters-by-Research Student from La Sapienza Univ., Jan 2016-Mar

2016; Electric and e/m field effects on proteins)

Massimiliano Avena (Visiting Masters-by-Research Student from La Sapienza Univ., Nov 2014-

Mar 2015; Electric and e/m field effects on water and proteins)

Kevin McDonnell (PhD – secondary, partial supervision; Sep 2010 – Jun 2014; Fabrication and

Photovoltaics of Titania)

Nishikant Shirsat (PhD – secondary, partial supervision, Sep 2011 – Jun 2014; mathematical and

statistical modelling of biological processes)

Sateesh Bandaru (Postdoc, Jan-Oct 2019: simulation of metal-oxide interfaces for solar

applications, Feb 2012 – Apr 2014; Ab initio studies of hydrogen storage)

Marco Lauricalla (PhD – secondary, partial supervision, Sep 2011-Mar 2014; free-energy methods

applied to methane-hydrate nucleation)

Riccardo Reale (Visiting Masters-by-Research Student from La Sapienza Univ., Oct 2012-Feb

2013; Electric and e/m field effects on water and proteins)

Huayu Cao (Taught Masters, May –Sep 2012; Hydrogen transport in clathrate hydrates)

Nitin Wadnerkar (Postdoc, Apr 2012 - Apr 2013; Ab initio studies of metal oxide photovoltaics)

Pratibha Dev (Postdoc, July 2010-July 2012; Ab initio studies of excited-state processes)

Run Long (Postdoc, Oct 2008-June 2012; Ab initio studies of photovoltaics)

Morad El-Hendawy (PhD, May 2009-May 2012; Computational Analysis of the Active Site of

Rubisco and Carbon Dioxide Fixation in Cryptates)

Paul Gorman (Masters, Jan. 2011-Jan. 2012; Molecular Dynamics Modelling of Hydrogen

Clathrate Hydrates)

Saurabh Agrawal (PhD, Sep. 2008 – Nov. 2011; Theoretical Investigation of the Excited-State

Properties of Dyes and Nano-Structured Dye-TiO2 Complexes)

Ritwik Kavethakar (PhD, Sep. 2008 – Oct. 2011; Atomistic Simulation of the Titanium Dioxide-

Water Interface using Classical Molecular Dynamics and Density Functional Theory)

José-Antonio Garate (PhD, Jan. 2008 - Dec. 2010; The influence of electric and electromagnetic

fields on nanoscale and biological systems: a molecular dynamics study)

Gleb Solomentsev (PhD – secondary supervision, Sep. 2006 – Feb. 2011; Effects of

Electromagnetic Fields on the Structure and Dynamics of Proteins)

Sanket Deshmukh (Postdoc, Jul. 2009 - Jan. 2010; Acceleration of MD algorithms/codes)

Technical, Computing & Numerical Skills

Experience of administration/procurement of HPC computer architectures, Unix/Linux, FPGAs, GPUs

Extensive experience of commercial parallel scientific programming (MPI/OpenMP): Fortran-95, C/C++

Much experience in vector-based programming languages (e.g., SVL) and good knowledge MATLAB

Extensive knowledge and experience of videoconference systems and remote teaching technology

Continuing Professional Development (CPD)

Communications training at SFI Offices (April 2016)

Module (literature review) in UCD Certificate/Diploma in University Teaching (Spring 2010)

IChemE chartered membership (Nov. 2009); joined IChemE process control group (Sep. 2009)

Active in attending UCD CPD, teaching and library skills workshops (2007-10)

Course on computational nanoscience (NSTI Nanotech 2007, 20th May 2007, Santa Clara)

Course on computational modelling of microwave heating (AIChE 2004, 7th Nov. 2004, Austin)

Journal Publications

206. Z. Futera, J.S. Tse and N.J. English, Possibility of Realising Superionic Ice-VII in External Electric

Fields of Planetary Relevance, Science Advances, 6(14), eaaz2915 (22nd May 2020); DOI:

10.1126/sciadv.aaz2915

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205. M.R. Ghaani, P.G. Kusalik and N.J. English, Massive Generation of Metastable Bulk Nano-

bubbles in Water by External Electric Fields, Science Advances, 6(14), eaaz0094 (3rd April 2020);

DOI: 10.1126/sciadv.aaz0094

204. P.K. Samanta and N.J. English, Triplet Harvesting Using Two-Photon Absorption in Substituted

Naphthalimides for Their Application as Heavy-Atom-Free Photosensitizers, J. Phys. Chem. C, in

press, DOI: 10.1021/acs.jpcc.0c01290

203. M. Prasad, N.J. English, and S.N. Chakraborty, Relaxation dynamics and power spectra of liquid

water: a molecular dynamics simulation study, Molec. Phys., in press, DOI:

10.1080/00268976.2020.1733117

202. N.J. English, Dynamical Properties of Organo Lead-Halide Perovskites and their Interfaces to

Titania: Insights from Density Functional Theory, Heliyon, e03427 (March 2020); DOI:

10.1016/j.heliyon.2020.e03427

201. Y. Krishnan, A. Byrne and N.J. English, Vibrational Spectra of an N719-chromophore/titania

interface from empirical-potential MD simulation, solvated by a room-temperature ionic liquid, J.

Visual. Expt. (in press)

200. S. Bandaru and N.J. English, First-principles studies on a-Fe2O3 surface slabs and mechanistic

elucidation of g-C3N4/a-Fe2O3 heterojunction, Catalysis Science & Technology, 2020, 10, 1376 -

1384

199. S. Bandaru and N.J. English, First-principles study of the structural, electronic, magnetic properties

of orthorhombic PrCuO3 perovskites, Chem. Phys. Lett., 743, 137166 (16 Mar 2020); DOI:

10.1016/j.cplett.2020.137166

198. J. Margineda and N.J. English, Dynamical and structural properties of adsorbed water molecules at

the TiO2 anatase-(101) surface: Importance of interfacial hydrogen-bond rearrangements, Chem.

Phys. Lett., 743, 137164 (Feb 2020)

197. J. Margineda and N.J. English, Dynamical and structural properties of adsorbed water molecules at

the TiO2 rutile-(110) surface: interfacial hydrogen bonding probed by ab-initio molecular dynamics,

Molec. Phys., in press, 2020, DOI: 10.1080/00268976.2020.1725166

196. P.K. Samanta and N.J. English, Stability-Ranking of Crystalline Ice Polymorphs Using Density-

Functional Theory, Crystals, 10, 40 (Jan 2020)

195. C.J. Burnham and N.J. English, A New Relatively Simple Approach to Multipole Interactions in

Either Spherical Harmonics or Cartesians, Suitable for Implementation into Ewald Sums, Inter. J.

Molec. Sci., 21, 277 (1 Jan 2020)

194. M.R. Ghaani, C.C.R. Allen, J.M. Young, P.K. Nandi, S.U. Dandare, T. Skovrtsov and N.J. English,

Microbial Stabilization and Kinetic Enhancement of Marine Methane Hydrates, Geomicrobiol. J.,

37, 279-286 (15 Mar 2020)

193. R. Sereika, C. Park, C. Kenney-Benson, S. Bandaru, N.J. English, Q.W. Yin, H.C. Lei, N. Chen, C.J.

Sun, S.M. Heald, J.C. Ren, J. Chang, Y. Ding, and H.K. Mao, Novel Superstructure-Phase Two-

Dimensional Material 1T-VSe2 at High Pressure, J. Phys. Chem. Lett., 11(2), 380-386 (16 Jan 2020)

192. Y. Krishnan, M.R. Ghaani and N.J. English, Electric-Field Control of Neon Uptake and Release to

and From Clathrate Hydrates, J. Phys. Chem. C, 123, 27554-27560 (14 Nov 2019)

191. D. Melgar, M.R. Ghaani, M. Lauricella, G.S. O'Brien and N.J. English, Acoustic-Propagation

Properties of Methane Clathrate Hydrates from Non-Equilibrium Molecular Dynamics, J. Chem.

Phys. 151, 144505 (19 Oct 2019)

190. M. Gnanaprakasam, G. Saranya, S. Bandaru, N.J. English and K. Senthilkumar, Atmospheric

Oxidation Mechanism and Kinetics of 2-Bromo-4, 6-dinitroaniline by OH radical – A Theoretical

Study, Phys. Chem. Chem. Phys. 21, 21109-21127 (7Oct 2019)

189. M. Bernardi, M.R. Ghaani and N.J. English, Ionic conductivity along transmembrane-electropores in

human aquaporin 4: calcium effects from non-equilibrium molecular dynamics, Molec. Phys. (2019

– invited to Peter-Cummings special issue); DOI: 10.1080/00268976.2019.1665725

188. X. Yong, C.J. Burnham, N.J. English and J.S. Tse, Classical and path-integral molecular-dynamics

study on liquid water and ice melting using non-empirical TTM2.1-F model, Molec. Phys. (2019,

invited to Alan-Soper special issue); DOI: 10.1080/00268976.2019.1652774

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187. P.K. Samanta and N.J. English, Opto-electronic properties of stable blue photosensitisers on a

TiO2 anatase-101 surface for efficient dye-sensitised solar cells, Chem. Phys. Lett., 731, 136624 (16

Sep 2019); DOI: 10.1016/j.cplett.2019.136624

186. C.J. Burnham and N.J. English, Crystal Structure Prediction via Basin-Hopping Global Optimization

Employing Tiny Periodic Simulation Cells, with Application to Water–Ice, J. Chem. Theory

Comput., 15(6), 3889-3900 (14 May 2019); DOI: 10.1021/acs.jctc.9b00073

185. D. O’Connor and N.J. English, Systematic Design-of-Experiments, Factorial-Design Approaches for

Tuning Simple Empirical Water Models, Molec. Sim (in press); invited to DL-POLY 25th-

anniversary special issue

184. N.J. English and M.R. Ghaani, Hybrid versus Global Thermosttating in Molecular-Dynamics

Simulation of Methane-Hydrate Crystallisation, Chin J. Chem. Eng. (in press); invited to special

issue on clathrate hydrates

183. J.A. Garate, A. Bernardin, Y. Escalona, C. Yanez, N.J. English and T. Perez-Acle, Orientational and

Folding Thermodynamics via Electric Dipole Moment Restraining, J. Phys. Chem. B, web-

published, 5 Mar 2019; DOI: 10.1021/acs.jpcb.8b09374

182. A. Byrne, E.M. Bringa, M.G. Del Pópolo, J.J. Kohanoff, V. Galassi and N.J. English, Mechanisms

of Iodide–Triiodide Exchange Reactions in Ionic Liquids: A Reactive Molecular-Dynamics

Exploration, Int. J. Mol. Sci., 20(5), 1123 (5 Mar 2019) (invited to special issue on ‘Chemical

Kinetics 2019’); DOI: 10.3390/ijms20051123

181. D. Melgar, M. Lauricella, G.S. O’Brien and N.J. English, Amplitude effects on seismic velocities:

How low can we go?, J. Chem. Phys. 150(8), 084101 (28 Feb 2019); DOI: 10.1063/1.5079972

180. N.J. English, and C.C.R Allen, Magnetic-field effects on methane-hydrate kinetics and potential

geophysical implications: Insights from non-equilibrium molecular dynamics, Sci. Tot. Environ. 661,

664-669 (Mar. 2019); DOI: 10.1016/j.scitotenv.2019.01.041

179. M.R. Ghaani and N.J. English, Hydrogen-/propane-hydrate decomposition: thermodynamic and

kinetic analysis, Molec. Phys. (web-published 24 Jan 2019); DOI: 10.1080/00268976.2019.1567845

178. M. Bernardi, P. Marracino, M. Liberti, J.A. Gárate, C.J. Burnham, F. Apollonio, and N.J. English,

Controlling ionic conductivity through transprotein electropores in human aquaporin 4: a non-

equilibrium molecular- dynamics study, Phys. Chem. Chem. Phys. 21(6), 3339-3346 (Jan 2019);

DOI: 10.1039/c8cp06643d

177. M. Bernardi, P. Marracino, M.R. Ghaani, M. Liberti, F. Del Signore, J.A. Gárate, C.J. Burnham, F.

Apollonio, and N.J. English, Human aquaporin 4 gating dynamics under axially oriented electric-

field impulses: A non-equilibrium molecular-dynamics study, J. Chem. Phys. 149(24), 245102 (31

Dec. 2018); DOI: 10.1063/1.5044665

176. K.Wm. Hall, Z.C. Zhang, C.J. Burnham, G.J. Guo, S. Carpendale, N.J. English and P.G. Kusalik,

Does Local Structure Bias How a Crystal Nucleus Evolves?, J. Phys. Chem. Lett. 9(24), 6991-6998

(20 Dec. 2018); DOI: 10.1021/acs.jpclett.8b03115

175. A. Byrne, Y. Krishnan and N.J. English, Ab-Initio Molecular-Dynamics Studies of the Effect of

Solvation by Room-Temperature Ionic Liquids on the Vibrational Properties of a N719-

Chromophore/Titania Interface, J. Phys. Chem. C 122(46), 26464-26471 (Nov 2018); DOI:

10.1021/acs.jpcc.8b08248

174. P. Marracino, M. Bernardi, M. Liberti, F. Del Signore, E. Trapani, J.A. Gárate, C.J. Burnham, F.

Apollonio, and N.J. English, Transprotein-Electropore Characterization: A Molecular Dynamics

Investigation on Human AQP4, ACS Omega 3(11), 15361-15369 (Nov 2018); DOI:

10.1021/acsomega.8b02230

173. S.N. Chakraborty and N.J. English, Vibrational, energetic-dynamical and dissociation properties of

water clusters in static electric fields: Non-equilibrium molecular-dynamics insights, Chem. Phys.

Lett. 710, 207-214 (16 Oct 2018); DOI: 10.1016/J.CPLETT.2018.08.061

172. Y. Krishnan, A. Byrne and N.J. English, Vibrational Study of Iodide-Based Room-Temperature

Ionic-Liquid Effects on Candidate N719-Chromophore/Titania Interfaces for Dye-Sensitised Solar-

Cell Applications from Ab-Initio Based Molecular-Dynamics Simulation, Energies 11, 2570 (26 Sep

2018); DOI: 10.3390/en11102570 – Invited to tenth-anniversary special issue; selected for cover

image

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171. M.R. Ghaani, N.J. English, Non-equilibrium molecular-dynamics study of electromagnetic-field-

induced propane-hydrate dissociation, J. Chem. Phys. 149(12), 124702 (25 Sep 2018); DOI:

10.1063/1.5029457

170. Q. Guo, M.R. Ghaani, P.K. Nandi and N.J. English, N.J. English, Pressure-Induced Densification of

Ice Ih under Triaxial Mechanical Compression: Dissociation versus Retention of Crystallinity for

Intermediate States in Atomistic and Coarse-Grained Water Models, J. Phys. Chem. Lett. 9, 5267-

5274 (26 Aug 2018); DOI: 10.1021/acs.jpclett.8b02270

169. S. Bandaru, G. Saranya, N.J. English, C. Yam and M. Chen, Tweaking the Electronic and Optical

Properties of α-MoO3 by Sulphur and Selenium Doping – a Density Functional Theory Study,

Scientific Reports 8, 10144 (4 July 2018); DOI:10.1038/s41598-018-28522-7

168. J.M Lopez Marti, N.J. English and M.G. Del Popolo, Elucidating Mysteries of Phase-Segregated

Membranes: Mobile-Lipid Recruitment Facilitates Pores’ Passage to the Fluid Phase, Phys. Chem.

Chem. Phys. 20(28), 19234-19239 (28 July 2018); DOI: 10.1039/C8CP00958A

167. Z. Futera and N.J. English, Pressure dependence of structural properties of ice VII: an ab-initio

molecular-dynamics study, J. Chem. Phys. 148, 204505 (22 May 2018)

166. J.S. Tse, N.J. English, K. Yin, T. Iitaka, Thermal Conductivity of Solids from First-Principles

Molecular Dynamics Calculations, J. Phys. Chem. C 122(20), 10682–10690 (2 May 2018)

165. M.R. Ghaani, N.J. English, Molecular Dynamics Study of Propane Hydrate Dissociation:

Nonequilibrium Analysis in Externally Applied Electric Fields, J. Phys. Chem. C 122(13), 7504–

7515 (19 Mar 2018)

164. M.R. Ghaani, N.J. English, Molecular-dynamics study of propane-hydrate dissociation: Fluctuation-

dissipation and non-equilibrium analysis, J. Chem. Phys. 148, 114504 (16 Mar 2018) – Editors’ Pick

163. P.K. Nandi, C.J. Burnham and N.J. English, Electro-nucleation of water nano-droplets in No Man’s

Land to fault-free ice Ic, Phys.Chem.Chem.Phys. 20, 8042-8053 (7 Mar 2018)

162. C.J. Burnham, Z.Futera and N.J. English, Study of hydrogen-molecule guests in type II clathrate

hydrates using a force-matched potential model parameterised from ab-initio molecular dynamics, J.

Chem. Phys. 148, 102323 (1 Jan 2018; invited to special issue on Nuclear Quantum Effects); DOI:

10.1063/1.4999909

161. C.J. Waldron and N.J. English, System-Density Fluctuations and Electro-Dissociation of Methane

Clathrate Hydrates in Externally-Applied Static Electric Fields, J. Chem. Thermo. 117, 68-80 (Feb

2018) – invited to special issue on Gas Hydrates; DOI: 10.1016/j.jct.2017.08.016

160. D. Melgar, M. Lauricella, G.S. O’Brien, N.J. English, Elastic Characterization of S- and P-Wave

Velocities in Marinelike Silica: The Role of Nonequilibrium Molecular Dynamics, J. Phys. Chem. C

122(5), 3006-3013 (16 Jan 2018)

159. P.K. Nandi, C.J. Burnham, N.J. English, Electro-suppression of water nano-droplets’ solidification

in no man’s land: Electromagnetic fields’ entropic trapping of supercooled water, J. Chem. Phys.

148, 044503 (24 Jan 2018)

158. C. Lyons, P. Dev, P. Maji, N. Rathi, P.K. Surolia,O. Byrne, X. Xiao, N.J. English, E. Magner, J.M.D.

MacElroy, K.R Thampi, Silicon-bridged triphenylamine-based organic dyes for efficient dye-

sensitised solar cells, Solar Energy 160, 64-75 (15 Jan 2018); DOI: 10.1016/j.solener.2017.11.070

157. A Byrne and N.J. English, A Systematic Study via ab-initio MD of the effect solvation by Room-

Temperature Ionic Liquid has on the structure of a Chromophore-Titania Interface, Comput. Mater.

Sci. 141, 193-206 (2018)

156. L. del Rosso, M. Celli, D. Colognesi, S. Rudic, N.J. English, C.J. Burnham and L.Ulivi, Dynamics of

hydrogen guests in ice XVII nanopores, Phys. Rev. Mater. 1, 065602 (27 Nov 2017); DOI:

10.1103/PhysRevMaterials.1.065602

155. J.A. Martinez-Gonzalez, N.J. English and A.A. Gowen, Understanding the interface between silicon-

based materials and water: molecular-dynamics exploration of infrared spectra, AIP Advances 7,

115105; DOI: 10.1063/1.4999086

154. M. Lauricella, G. Ciccotti, N.J. English, B. Peters and S. Meloni, Mechanisms and Nucleation Rate of

Methane-Hydrate by Dynamical Nonequilibrium Molecular Dynamics, J. Phys. Chem. C 121(43),

24223–24234 (6 Oct 2017); DOI: 10.1021/acs.jpcc.7b05754

153. C.J. Burnham and N.J. English, Electro-pumping of Water through Human Aquaporin 4 by

Circularly-Polarised Electric Fields: Dramatic Enhancement and Control Revealed by Non-

8

Equilibrium Molecular Dynamics, J. Phys. Chem. Lett. 8, 4646-4651 (14 Sep 2017); doi:

10.1021/acs.jpclett.7b02323

152. Z. Futera and N.J. English, Communication: Influence of external static and alternating electric fields

on water from long-time non-equilibrium ab-initio molecular dynamics, J. Chem. Phys., 147(3),

031102 (21 July 2017); DOI: 10.1063/1.4994694

151. C.J. Waldron and N.J. English, Global-Density Fluctuations in Methane Clathrate Hydrates in

Externally-Applied Electromagnetic Fields, J. Chem. Phys. 147(2), 024506 (14 July 2017); DOI:

10.1063/1.4990029

150. X. Yong, J.S. Tse and N.J. English, optPBE-vdW Density Functional Theory Study of Liquid Water

and Pressure-Induced Structural Evolution in Ice Ih, Can. J. Chem. 95(11), 1205-1211 (July 2017);

DOI: https://doi.org/10.1139/cjc-2017-0201 - invited to special issue in honour of Prof. T.K. Sham

149. J. Grossi, J.J. Kohanoff, N.J. English, E.M. Bringa and M.G. Del Pópolo, On the Mechanism of the

Iodide–Triiodide Exchange Reaction in a Solid-State Ionic Liquid, J. Phys. Chem. B, 121(26), 6436–

6441 (21 Jun 2017); DOI: 10.1021/acs.jpcb.7b01034

148. P.K. Nandi, C.J. Burnham, Z. Futera and N.J. English, Ice-Amorphization of Supercooled Water

Nanodroplets in No Man’s Land, ACS Earth Space Chem., 1(4), 187–196 (23 May 2017); DOI:

10.1021/acsearthspacechem.7b00011

147. S. Bandaru, N.J. English, A.D. Phillips and J.M.D. MacElroy, Exploring Promising Catalysts for

Chemical Hydrogen Storage in Ammonia Borane: A Density Functional Theory Study, Catalysts

2017, 7594869 (4 May 2017) - invited to special issue on ruthenium catalysts; DOI:

10.3390/catal7050140

146. C. Lyons, N. Rathi, P. Dev, O. Byrne, P.K. Surolia, P. Maji, J.M.D. MacElroy, A. Yella, M. Grätzel,

N.J. English, E. Magner and K.R. Thampi, Organic Dyes Containing Coplanar Dihexyl-Substituted

Dithienosilole Groups for Efficient Dye-Sensitised Solar Cells, Int. J. Photo-Energy 2017, 7594869

(4 May 2017) - invited to special issue on nano-structured solar cells; DOI: 10.1155/2017/7594869

145. Z. Futera and N.J. English, Exploring Rutile (110) and Anatase (101) TiO2 Water Interfaces by

Reactive Force-Field Simulations, J. Phys. Chem. C, 121(12), 6701–6711 (16 Mar 2017);

DOI: 10.1021/acs.jpcc.6b12803

144. Z. Futera, M. Celli, L. del Rosso, C.J. Burnham, L. Ulivi and N.J. English, Vibrational modes of

hydrogen hydrates: an ab-initio molecular-dynamics and Raman-spectra study, J. Phys. Chem. C,

121(7), 3690-3696 (8 Feb2017); DOI: 10.1021/acs.jpcc.6b11029

143. Z. Futera, X. Yong, Y. Pan, J.S. Tse and N.J. English, Formation and Properties of Water from

Quartz and Hydrogen at High Pressure and Temperature, Earth Planet. Sci. Lett. 461, 54-60 (1 Mar

2017); DOI: 10.1016/j.epsl.2016.12.031

142. C.J. Burnham, Z. Futera and N.J. English, Quantum and classical inter-cage hopping of hydrogen

molecules in clathrate hydrate: temperature and cage-occupation effects, Phys. Chem. Chem. Phys.,

19, 717-728 (Jan 2017); DOI: 10.1039/C6CP06531G

141. P.K. Nandi, N.J. English, Z. Futera and A. Benedetto, Hydrogen-bond dynamics at the bio-water

interface in hydrated proteins: a molecular-dynamics study, Phys. Chem. Chem. Phys., 19, 318-329

(Jan 2017); DOI: 10.1039/C6CP05601F

140. N.J. English and J.S. Tse, Equilibrium Born-Oppenheimer molecular-dynamics exploration of

the lattice thermal conductivity of silicon clathrates, Comput. Mater. Sci., 126(1-6) (Jan 2017);

DOI: 10.1016/j.commatsci.2016.09.008

139. Z. Futera and N.J. English, Oscillating electric-field effects on adsorbed-water at rutile- and anatase-

TiO2 surfaces, J. Chem. Phys. 145, 204706 (29 Nov 2016); DOI: 10.1063/1.4967520

138. P.K. Nandi, Z. Futera and N.J. English, Perturbation of hydration layer in solvated proteins by

external electric and electromagnetic fields: Insights from non-equilibrium molecular dynamics, J.

Chem. Phys. 145, 205101 (22 Nov 2016); DOI: 10.1063/1.4967774

137. P.K. Nandi and N.J. English, Rôle of hydration layer in dynamical crossover in proteins: insights from

translational self-diffusivity, J. Phys. Chem. B 120(47), 12031, (22 Nov 2016); DOI:

10.1021/acs.jpcb.6b06683

136. N.J. English and J.-A. Garate, Near-Microsecond Human Aquaporin 4 Gating Dynamics in Static

and Alternating External Electric Fields: Non-Equilibrium Molecular Dynamics, J. Chem. Phys.

145(8), 085102 (25 Aug 2016); DOI: 10.1063/1.4961072

9

135. Z. Futera and N.J. English, Electric-Field Effects on Adsorbed-Water Structural and Dynamical

Properties at Rutile- and Anatase- TiO2 Surfaces, J. Phys. Chem. C 120(35), 19603-19612 (25 Aug

2016); DOI: 10.1021/acs.jpcc.6b01907

134. N. Shirsat, A. Mohd, N.J. English, B. Glennon and M. Al-Rubeai, Verhulst and stochastic models for

comparing mechanisms of Mab productivity in six CHO cell lines, Cytotechnology, 68(4), 1499-

1511 (Aug 2016), DOI: 10.1007/s10616-015-9910-9

133. C.J. Burnham and N.J. English, Free-energy calculations of the inter-cage hopping barriers of

hydrogen molecules in clathrate hydrates, J. Phys. Chem. C 120, 16561-16567 (18 July 2016); DOI:

10.1021/acs.jpcc.6b06524

132. P. Marracino, M. Liberti, E. Trapani, C.J. Burnham, M. Avena, J.-A. Garate, F. Apollonio and N.J.

English, Human Aquaporin 4 Gating Dynamics Under Perpendicularly-Oriented Electric-Field

Impulses: A Molecular Dynamics Study, Inter. J. Molec. Science, 17, 1133 (14 Jul 2016, invited to

special issue on aquaporins); DOI: 10.3390/ijms17071133

131. C.J. Burnham and N.J. English, Study of clathrate hydrates via equilibrium molecular-dynamics

simulation employing polarisable and non-polarisable, rigid and flexible water models, J. Chem.

Phys. 144(16), 164503 (26 Apr 2016), DOI: 10.1063/1.4947039

130. C.J. Waldron and N.J. English, Time-dependent density fluctuations in liquid water, Chem. Phys.

Lett. 649, 119-122 (Apr. 2016), DOI: 10.1016/j.cplett.2016.02.038

129. N. Todorova, A. Bentvelzen, N.J. English and I. Yarovsky, Electromagnetic-field effects on

structure and dynamics of amyloidogenic peptides, J. Chem. Phys. 144, 085101 (23 Feb 2016),

DOI: 10.1063/1.4941108

128. C.J. Waldron, M. Lauricella and N.J. English, Structural and Dynamical Properties of Methane

Clathrate Hydrates from Molecular Dynamics: Comparison of Atomistic and More Coarse-Grained

Potential Models, Fluid Phase Equib., 413, 235-241 (Mar 2016, invited to special issue on clathrates

& semi-clathrates); DOI: 10.1016/j.fluid.2015.12.030

127. C.J. Burnham and N.J. English, Librational dynamics in water, sI and sII clathrate hydrates and ice

Ih: molecular-dynamics insights, J. Chem. Phys., 144(5), 051101 (2 Feb 2016)

126. A. Byrne, N.J. English, U. Schwingenschlögl and D.F. Coker, Dispersion and solvation effects on

the structure and dynamics of N719 dye adsorbed to anatase-titania-101 surfaces in room-

temperature ionic liquids: an ab initio molecular simulation study, J. Phys. Chem. C, 120(1), 21-30

(Jan 2016), DOI: 10.1021/acs.jpcc.5b08964

125. G. Rahman, J.M. Morbec, R. Ferradás, V.M. García-Suárez and N.J. English, Distortion-induced

magnetic phase transition in cubic BaFeO3, J. Magnet. & Mag. Materials 401, 1097-1105 (Mar

2016); DOI: 10.1016/j.jmmm.2015.11.002

124. N.J. English, Diffusivity and mobility of adsorbed water layers at TiO2 rutile and anatase interfaces,

Crystals, 6, 1 (Jan 2016) (invited to special issue on ‘Hydrogen Bonding in Crystals’)

123. M. Caffrey, D. Li, P.J. Stansfeld, M.S.P. Sansom, A. Keogh, L. Vogeley, N. Howe, P. Fromme, R.

Fromme, S. Basu, I. Grotjohann, C. Kupitz, K. Rendek, U. Weierstall, N.A. Zatsepin, V. Cherezov,

W. Liu, S. Bandaru, N.J. English, C. Gati, A. Barty, O. Yefanov, H. Chapman, K. Diederichs, M.

Messerschmidt, S. Boutet, G.J. Williams ant M.M. Seibert, Ternary structure reveals mechanism of a

membrane diacylglycerol kinase, Nature Comm., 6, 10140 (17 Dec 2015); DOI:

10.1038/ncomms10140

122. S.N. Chakraborty and N.J. English, Hydrogen-bond vibrational and energetic dynamical properties in

sI and sII clathrate hydrates and in ice Ih: molecular-dynamics insights, J. Chem. Phys., 143(15),

154504 (19 Oct 2015); DOI: 10.1063/1.4932681

121. N.J. English and J.S. Tse, Massively-parallel molecular dynamics simulation of ice-crystallite pre-

cursors in supercooled water: incipient-nucleation behaviour and rôle of system size, Phys. Rev. E,

92(3), 032132 (21 Sep 2015); DOI: 10.1103/PhysRevE.92.032132

120. N.J. English, Structural Properties of Liquid Water and Ice Ih from Ab Initio Molecular Dynamics

with a Non-local Correlation Functional, Energies, 8(9), 9383-9391 (31 Aug 2015)

119. M. Lauricella, S. Meloni, S. Liang, N.J. English, P.G. Kusalik and G. Ciccotti, Clathrate structure-

type recognition: application to hydrate nucleation and crystallisation, J. Chem. Phys., 142(24),

244503 (24 Jun 2015); DOI: 10.1063/1.4922696

10

118. N.J. English, and C.J. Waldron, Perspectives on External Electric Fields in Molecular

Simulation: Progress, Prospects and Challenges, PhysChemChemPhys 17, 12407-12440 (6 May

2015); DOI: 10.1039/C5CP00629E

117. N. Shirsat, A. Mohd, J. Whelan, N.J. English, B. Glennon and M. Al-Rubeai, Revisiting Verhulst

and Monod models: Analysis of batch and fed-batch cultures, Cytotechnology, 67(3), 515-530 (May

2015), DOI: 10.1007/s10616-014-9712-5

116. N.J. English, Electric-field-controlled semiconductor nanorod assembly in solution: mechanistic

insights from non-equilibrium molecular dynamics, Canad. J. Chem., 93(8), 888-890 (Aug 2015)

(invited to John Ripmeester special issue)

115. M. Avena, P. Marracino, M. Liberti, F. Apollonio and N.J. English, Influence of nanosecond-pulsed

electric fields on water and its subsequent relaxation: dipolar effects and debunking memory, J.

Chem. Phys. 142(14), 141101 (8 Apr 2015); DOI: 10.1063/1.4917024

114. M.M. El-Hendawy, T.A. Fayed, M.K. Awad, N.J. English, S.E.H. Etaiw and A.B. Zaki, Photophysics,

Photochemistry and Thermal Stability of Diarylethene-Containing Benzothiazolium Species, J.

Photochem. Photobiol. A: Chem., 301, 20-31 (15 Mar 2015), DOI: 10.1016/j.jphotochem.2014.12

113. D. O’Loughlin and N.J. English, Prediction of Henry’s Law Constants via Group-Specific Quantitative

Structure Property Relationships, Chemosphere 127, 1-9 (May 2015), 10.1016/j.chemosphere.2014.11.065

112. N.J. English and J.M.D. MacElroy, Perspectives on Molecular Simulation of Clathrate Hydrates:

Progress, Prospects and Challenges, Chem. Eng. Sci. 121, 133-156 (6 Jan 2015; invited to Danckwerts

special issue on molecular modelling in chemical engineering)

111. N.J. English, Massively-parallel molecular dynamics simulation of ice growth and decomposition:

the rôles of system size, ensemble and electrostatics, J. Chem. Phys. 141, 234501 (15 Dec 2014);

doi: 10.1063/1.4903786

110. N.J. English and J.S. Tse, Thermal conductivity of supercooled water: an equilibrium molecular-

dynamics exploration, J. Phys. Chem. Lett., 5(21), 3819-3824 (20 Oct 2014); DOI:

10.1021/jz5016179

109. M. Lauricella, S. Meloni, N.J. English, B. Peters and G. Ciccotti, Methane clathrate hydrate

nucleation mechanism by advanced molecular simulations, J Phys Chem C, 118, 22847-22857 (11

Sep 2014), DOI: 10.1021/jp5052479

108. R. Long, N.J. English, O.V. Prezhdo, Minimizing Electron-Hole Recombination on TiO2 Sensitized

with PbSe Quantum Dots: Time-Domain Ab Initio Analysis, J. Phys. Chem. Lett. 5, 2941-2946 (14

Aug 2014); DOI: 10.1021/jz5013627

107. N.J. English and J.S. Tse, Reversible Pressure-Induced Crystal-Amorphous Structural Transformation

in Ice Ih, Chem. Phys. Lett. 609, 54-58 (5 Aug 2014); DOI: 10.1016/j.cplett.2014.06.026

106. S. Bandaru, N.J. English and J.M.D. MacElroy, Theoretical studies on separation of cis–trans isomers

using dinuclear metal (Cu+2 and Zn+2) cryptates, J. Molec. Model. 20, 2328 (27 June 2014)

105. S. Bandaru, N.J. English and J.M.D. MacElroy, Density functional theory calculations of catalytic

mechanistic pathways for the formation of O2 involving Triazolylidene Iridium Complexes, New J.

Chem., 38(9), 4060-4070 (11 Aug 2014), DOI: 10.1039/C4NJ00321G

104. K.A. McDonnell, V.J. Law, N.J. English, P. Dobbyn, D.P. Dowling, Process Control of Particle

Deposition Systems Using an Acoustic and Electrical Control method, Advanced Powder Technol.,

25, 1560-1570 (Sep 2014), DOI: 10.1016/j.apt.2014.05.006

103. N.J. English, M. Lauricella and S. Meloni, Massively-parallel molecular dynamics simulation of

clathrate hydrate precursors at planar water-methane interfaces: insights into heterogeneous

nucleation, J. Chem. Phys. 140(20), 204714 (30 May 2014); DOI: 10.1063/1.4879777

102. N.J. English, M.M. El-Hendawy, D.A. Mooney and J.M.D. MacElroy, Perspectives on Atmospheric

CO2 Fixation in Inorganic and Biomimetic Structures, Coord. Chem. Rev., 269, 85-95 (6 Apr 2014;

invited)

101. N.J. English, M. Rahman, N. Wadnerkar, and J.M.D. MacElroy, Photo-active and Dynamical

Properties of Hematite (Fe2O3)-Water Interfaces: An Experimental and Theoretical Study, Phys

Chem Chem Phys, 16(28), 14445-14454 (Jan 2014, invited); DOI: 10.1039/C3CP54700K

100. S. Bandaru, N.J. English, A.D. Phillips and J.M.D. MacElroy, Towards the design of novel boron-

and nitrogen-substituted ammonia-borane and bifunctional arene ruthenium catalysts for hydrogen

storage, J. Comput. Chem. 35(12), 891-903 (5 May 2014; inside-cover page)

11

99. S. Bandaru, N.J. English and J.M.D. MacElroy, Implicit and explicit solvent models for

modelling a bifunctional arene ruthenium hydrogen-storage catalyst: a classical and ab initio

molecular simulation study, J. Comput. Chem., 35(9), 683-691 (5 Apr 2014; cover page)

98. M. Rahman, N. Wadnerkar, N.J. English, and J.M.D. MacElroy, The influence of Ti and Si doping

on the structure, morphology and photo-response properties of α-Fe2O3 for efficient water splitting:

experiment and first-principle calculations, Chem. Phys. Lett. 592, 242-246 (Jan 2014);

10.1016/j.cplett.2013.12.021

97. R. Reale, N.J. English, P. Marracino, M. Liberti and F. Apollonio, Dipolar Response and Hydrogen-

Bond Kinetics in Liquid Water in Square-Wave Time-Varying Electric Fields, Molec. Phys. 112(14),

1870-1878 (July 2014); DOI: 10.1080/00268976.2013.867081

96. R. Long, N.J. English, O.V. Prezhdo, Defects are Needed for Fast Photo-Induced Electron Transfer

from a Nanocrystal to a Molecule: Time-Domain Ab Initio Analysis, J. Amer. Chem. Soc. 135,

18892-18900; dx.doi.org/10.1021/ja408936j (26 Nov 2013)

95. R. Reale, N.J. English, J.-A. Garate, P. Marracino, M. Liberti and F. Apollonio, Human Aquaporin 4

Gating Dynamics Under and After Nanosecond-Scale Static and Alternating Electric-Field Impulses:

A Molecular Dynamics Study of Field Effects and Relaxation, J. Chem. Phys. 139(20), 205101 (22

Nov 2013); DOI: 10.1063/1.4832383

94. N.J. English and E.T. Clarke, Molecular Dynamics Study of CO2 Hydrate Dissociation: Fluctuation-

Dissipation and Non-Equilibrium Analysis, J. Chem. Phys., 139(9), 094701 (3 Sep 2013)

93. N.J. English, P.G. Kusalik and J.S. Tse, Density Equalisation in Supercooled High- and Low-

Density Water Mixtures, J. Chem. Phys., 139(8), 084508 (29 Aug 2013); DOI: 10.1063/1.4818876

92. N.J. English, Dynamical properties of physically adsorbed water molecules at the TiO2 rutile-(110)

surface, Chem Phys Lett 583, 125-130 (17 Sep 2013)

(http://dx.doi.org/10.1016/j.cplett.2013.07.078)

91. R. Reale, N.J. English, P. Marracino, M. Liberti and F. Apollonio, Translational and Rotational

Diffusive Motion in Liquid Water in Square-Wave Time-Varying Electric Fields, Chem. Phys. Lett.

582, 60-65 (24 Aug 2013) (http://dx.doi.org/10.1016/j.cplett.2013.07.030)

90. N. Shirsat, A. Mohd, N.J. English, B. Glennon and M. Al-Rubeai, Application of statistical

techniques for elucidating cytometric data of batch and fed-batch cultures, Biotechnology and

Applied Biochemistry, 60(5), 536-545 (10 Oct 2013)

89. N.J. English, Massively-Parallel Molecular Dynamics Simulation of Clathrate Hydrates on Blue

Gene Platforms, Energies, 6, 3072-3081; DOI 10.3390/en6063072 – invited to special issue in

hydrates 2013 (20 Jun 2013)

88. M.M. El-Hendawy, S. Bandaru, N.J. English and D.A. Mooney, Effect of Space Linker in Dinuclear

Cryptates on the Efficiency of Uptake of Atmospheric CO2: DFT Study, Catal. Sci. Tehnol. 3, 2234-

2243 (31 May 2013) DOI: 10.1039/C3CY20608D

87. K.A. McDonnell, N. Wadnerkar, N.J. English, M. Rahman and D.P. Dowling, Photo-active and

Optical Properties of Bismuth Ferrite (BiFeO3): An Experimental and Theoretical Study, Chem.

Phys. Lett., 572, 78-84 (6 May 2013; DOI: 10.1016/j.cplett.2013.04.024)

86. M.K. Awad, T.A. Fayed, S.H. Etaiw , M.M. El-Hendawy and N.J. English, Aromatic Ring Size

Effect on the Photophysics and Photochemistry of Styrylbenzothiazoles, Photochemical &

Photobiological Sciences, 12(7), 1220-1231 (2013) - 8 May 2013; DOI: 10.1039/C3PP25367H

85. N. Wadnerkar and N.J. English, Density functional theory investigations of bismuth vanadate: effect

of hybrid functionals, Comput. Mat. Sci, 74, 33-39 (9 Apr 2013);

http://dx.doi.org/10.1016/j.commatsci.2013.03.015

84. H. Cao, N.J. English and J.M.D. MacElroy, Diffusive hydrogen inter-cage migration in hydrogen

and hydrogen-tetrahydrofuran clathrate hydrates, J. Chem. Phys., 138(9), 094507 (7 Mar 2013)

83. P. Dev, S. Agrawal and N.J. English, Functional assessment for predicting charge-transfer

excitations of dyes in complexed state: a study of triphenylamine-donor dyes on titania for dye-

sensitized solar cells, J. Phys. Chem. A, 117, 2114-2124 (Mar 2013); DOI: 10.1021/jp306153e

82. M.M. El-Hendawy, N.J. English and D.A. Mooney, Comparative Studies for Evaluation of CO2

Fixation in the Cavity of the Rubisco Enzyme using QM, QM/MM and Linear-Scaling DFT

methods, J. Molec. Model., 19(6), 2329-2334 DOI 10.1007/s00894-013-1773-4 (8 Feb 2013)

12

81. K.A. McDonnell, N.J. English, C.P. Stallard, M. Rahman, D.P. Dowling, Fabrication of Nano-

Structured Photo-Catalytic TiO2 Coatings using a Microblast Deposition Technique, Applied Surface

Science, 275, 316-323 (15 Jun 2013); DOI: 10.1016/j.apsusc.2012.12.070 (invited)

80. A.J. Singh, N.J. English, and K.M. Ryan, Highly Ordered Nanorod Assemblies extending over

device scale areas and in controlled multilayers by Electrophoretic Deposition, J. Phys. Chem. B,

117(6), 1608-1615 (2013) (invited paper in thematic issue on Electrophoretic Deposition, online

publication 26 Oct 2012; highlighted in Editor’s Choice in the Chemistry Section of Science, vol

338, 7 Dec 2012); DOI: 10.1021/jp305184n

79. S. Ghosh and N.J. English, Ab initio Study on Optoelectronic Properties of Interstitially versus

Substitutionally Doped Titania, Phys. Rev. B, 86(23), 235203 (10 Dec 2012)

78.R. Kavathekar, N.J. English and J.M.D. MacElroy, Spatial distribution of water monolayers at the

TiO2 rutile- and anatase-titania interfaces, Chem. Phys. Lett., 554, 102-106 (12 Nov 2012)

77. M.M. El-Hendawy, J.A. Garate, N.J. English, S. O’Reilly and D.A. Mooney, Diffusion and

Interactions of Carbon Dioxide and Oxygen in the Active Site Vicinity of Rubisco: Molecular

Dynamics and Quantum Chemical Studies, J. Chem. Phys., 137, 145103 (9 Oct 2012)

76. P. Garcia-Fernandez, S. Ghosh, N.J. English and J.A. Aramburu, A Benchmark study for the

application of Density Functional theory to the prediction of octahedral tilting in perovskites, Phys.

Rev. B, 86(14), 144107 (5 Oct 2012)

75. N.J. English and J.S. Tse, Pressure-induced amorphisation of methane hydrate, Phys. Rev. B, 86(10),

104109 (18 Sep 2012)

74. N. Varini, N.J. English and C. Trott, Molecular Dynamics Simulations of Clathrate Hydrates on

Specialised Hardware Platforms, Energies, 5, 3526 (12 Sep 2012)

73. K.A. McDonnell, N.J. English, M. Rahman and D. Dowling, The Influence of Doping on the

Photo-active Properties of Magnetron-Sputtered Titania Coatings: An Experimental and

Theoretical Study, Phys. Rev. B, 86, 115306 (5 Sep 2012)

72. S. Agrawal, N.J. English, K.R. Thampi and J. M. D. MacElroy, Perspectives on quantum-based

molecular simulation of excited-state properties of organic dye molecules in dye-sensitised solar

cells, Phys Chem Chem Phys, 14 (35), 12044 – 12056 (20 Aug 2012)

71. R. Long, N.J. English and O.V. Prezhdo, Photo-induced charge separation across the graphene-

TiO2 Interface is faster than energy losses: a time-domain ab initio analysis, J. Am. Chem. Soc.,

134, 14238-14248 (10 Aug 2012, featured as ‘JACS Spotlights’)

70. P. Dev, S. Agrawal and N.J. English, Determination of the appropriate exchange-correlation

functional for TD-DFT studies of charge-transfer excitations in organic dyes, J. Chem. Phys., 136,

224301 (8 June 2012; amongst Top 10 downloaded articles in June 2012)

69.R. Long and N.J. English, Band gap engineering of (N,Si)-codoped TiO2 from hybrid density

functional theory calculations, New J. Physics, 14, 053007 (8 May 2012)

68. M.M. El-Hendawy, N.J. English and D.A. Mooney, On the Mechanism of Atmospheric CO2

Fixation into the Dinuclear Cryptate Cavity, Inorganic Chemistry, 51(9), 5282-5288 (7 May 2012)

67. N.J. English, R. Kavathekar and J.M.D. MacElroy, Hydrogen bond dynamical properties of

adsorbed liquid monolayers with various TiO2 interfaces, Molec Phys., 110(23), 2919-2925 (Dec

2012); DOI: 10.1080 /00268976. 2012.683888, online: 8 May 2012 – cover article

66. N.J. English, P.G. Kusalik and S. Woods, Coupling of Translational and Rotational Motion in Chiral

Liquids in External Electromagnetic and Circularly Polarised Electric Fields, J. Chem. Phys., 136,

094508 (5 Mar 2012)

65. G.Y. Solomentsev, N.J. English and D.A. Mooney, Effects of external electromagnetic fields on the

conformational sampling of a short alanine peptide, J. Comp. Chem., 33(9), 917-923 (5 Apr 2012)

64. P.D. Gorman, N.J. English and J.M.D. MacElroy, Dynamical Cage Behaviour and Hydrogen

Migration in Hydrogen and Hydrogen-Tetrahydrofuran Clathrate Hydrates, J. Chem. Phys. 136,

044506 (24 Jan 2012)

63. N.J. English, P.D. Gorman and J.M.D. MacElroy, Thermal Conductivity of Hydrogen Hydrate, J.

Chem. Phys. 136, 044501 (24 Jan 2012)

13

62. A.J. Singh, R.D. Gunning, S. Ahmed, C.A. Barrett, N.J. English, J.A. Garate and K.M. Ryan

Controlled Semiconductor Nanorod Assembly from Solution: Influence of Concentration, Charge

and Solvent Nature, J. Mater. Chem. 22, 1562-1569 (Jan 2012)

61. S. Agrawal, P. Dev, N.J. English, K.R. Thampi and J.M.D. MacElroy, A TD-DFT study of the

effects of structural variation on the photo-chemistry of polyene dyes, Chem. Science 3(2), 416-424

(Jan 2012)

60.R. Kavathekar, N.J. English and J.M.D. MacElroy, Study of translational, librational and intra-

molecular motion of adsorbed liquid water monolayers at various TiO2 interfaces, Molec Phys.,

109(22), 2645-2654 (10 Nov 2011)

59. P.D. Gorman, N.J. English and J.M.D. MacElroy, Dynamical and Energetic Properties of Hydrogen

and Hydrogen-Tetrahydrofuran Clathrate Hydrates, Phys. Chem. Chem. Phys. 13, 19780-19787 (3

Oct 2011 – invited article in issue on water and ice)

58. J.-A. Garate, N.J. English, A.J. Singh, K. Ryan, J.M.D. MacElroy and D.A. Mooney, Electrophoretic

deposition of poly(3-decylthiophene) onto gold-mounted cadmium selenide nanorods, Langmuir

27(22), 13506-13513 (21 Sep 2011)

57.R. Long and N.J. English, Electronic properties of anatase-TiO2 codoped by cation-pairs from hybrid

density functional theory calculations, Chem. Phys. Lett., 513(4-6), 218-223 (15 Sep 2011)

56.R. Long and N.J. English, Band Gap Engineering of double-cation-impurity-doped anatase-titania

for visible-light photocatalysts: a hybrid density functional theory approach, Phys. Chem. Chem.

Phys. 13 (30), 13698 – 13703 (July 2011)

55. R. Long and N.J. English, New insights into band gap narrowing of (N, P)-codoped TiO2 from

hybrid density functional theory calculation, ChemPhysChem, 12(14), 2604-2608 (4 Oct 2011)

54. M. Nolan, R. Long, N.J. English and D.A. Mooney, Hybrid Density Functional Theory Description

of N- and C-Doping of NiO, J. Chem. Phys., 134(22), 224703 (14 Jun 2011)

53. S. Agrawal, P. Dev, N.J. English, K.R. Thampi and J.M.D. MacElroy, First-principles study of

excited-state properties of coumarin-derived dyes in dye-sensitized solar cells, J. Mater. Chem. 21

(30), 11101 - 11108; (July 2011; back cover)

52.R. Kavathekar, P. Dev, N.J. English and J.M.D. MacElroy, Molecular dynamics study of water in

contact with TiO2 rutile-110, 100, 101, 001 and anatase-101, 001 surfaces, Molec. Phys. 109(13),

1649-1656 (Sep 2011; cover article; also in the ‘Top 20 Most Downloaded Articles’ - Sep 2012)

51. N.J. English and J.S. Tse, Thermal conduction and phonon propagation in pressure-amorphized ices,

Phys. Rev. B, 83(18), 184114 (24 May 2011)

50.R. Long and N.J. English, Electronic Structures of cation-codoped TiO2 for visible-light

photocatalyst applications from hybrid density theory functional calculations, Appl. Phys. Lett., 98,

142103 (4 Apr 2011).

49.R. Long and N.J. English, Tailoring electronic structure of TiO2 by cation doping from hybrid

density functional theory calculations, Phys. Rev. B, 83(15), 155209 (20 Apr 2011)

48. N.J. English and J.S. Tse, Dynamical Properties of Hydrogen Sulphide Motion in its Clathrate

Hydrate from Ab Initio and Classical Molecular Dynamics, J. Phys. Chem. A, 115(23), 6226-6232

(16 Jun 2011) – invited article in Victoria Buch memorial issue.

47.M.M. El-Hendawy, N.J. English and D.A. Mooney, A Theoretical Thermodynamic Investigation of

Cascade Processes in Dinuclear Octa-azcryptates involving Carbon Dioxide, J. Molec. Model.,

17(12), 3151-3162 (Dec 2011, online publication 1 Mar 2011; DOI: 10.1007/s00894-011-0965-z)

46. N.J. English, D.A. Mooney and S.W. O’Brien, Ionic Liquids in external electric and electromagnetic

fields: a molecular dynamics study, Molec. Phys. 109(4), 625 (16 Feb 2011).

45. J.-A. Garate, N.J. English and J.M.D. MacElroy, Human aquaporin 4 gating dynamics in dc and ac

electric fields: a molecular dynamics study, J. Chem. Phys. 136, 055110 (7 Feb 2011).

44. N.J. English and J.S. Tse, Density Fluctuations in Liquid Water, Phys. Rev. Lett. 106, 037801 (18

Jan 2011).

43. G.Y. Solomentsev, N.J. English and D.A. Mooney, Hydrogen bond perturbation in hen egg white

lysozyme by external electromagnetic fields: a non-equilibrium molecular dynamics study, J. Chem.

Phys., 133(23), 235102 (21 Dec 2010).

14

42. N.J. English and J.S. Tse, Perspectives on Hydrate Thermal Conductivity, Energies, 3, 1934-

1942 (10 Dec 2010) - invited article.

41. N.J. English, D.A. Mooney and S.W. O’Brien, Electrical conductivity and dipolar relaxation of

binary dimethylimidazolium chloride-water solutions: a molecular dynamics study, J. Molec.

Liquids, 157(2-3), 163-167 (30 Nov 2010).

40. R. Long and N.J. English, Electronic Properties of F/Zr Co-doped anatase TiO2 photocatalysts from

GGA+U calculations, Chem. Phys. Lett., 498, 338-344 (8 Oct 2010)

39. N.J. English and J.S. Tse, Guest and host contributions towards thermal conduction in various

polymorphs of methane hydrate, Comput. Mat. Sci., 49, S176-S180 (1 Oct 2010) – invited article.

38. N.J. English, J.S. Tse and R. Gallagher, Thermal conductivity in amorphous ices from molecular

dynamics, Phys. Rev. B, 82(9), 092201 (2 Sep 2010)

37. R. Long and N.J. English, Electronic structure and origin of visible-light activity of C-doped cubic

In2O3 from first-principles calculations, J. Phys. Chem. C, 114(32), 13942-13946 (19 Aug 2010)

36. R. Long and N.J. English, First-principles calculation of synergistic (N, P) codoping effects on the

visible-light photocatalytic activity of anatase TiO2, J. Phys. Chem. C, 114(27), 11984-11990 (15 Jul

2010)

35. R. Long and N.J. English, First-principles calculation of electronic structure of V-doped anatase

TiO2, Chem.Phys.Chem., 11(12), 2606-2611 (23 Aug 2010)

34. R. Long and N.J. English, Density Functional Theory Studies of Doping in Titania, Molec.

Simulation, 36(7&8), 618-632 (June 2010) – invited article.

33. R. Long and N.J. English, Synergistic effects on band gap-narrowing in titania by codoping from

first-principles calculations, Chem. Materials, 22(5), 1616-1623 (9 Mar 2010)

32. R. Long, N.J. English and D.A. Mooney, Electronic structures of N- and C-doped NiO from first-

principles calculations, Phys. Lett. A 374, 1184-1187 (15 Feb 2010).

31. R. Long and N.J. English, Density functional theory description of the mechanism of

ferromagnetism in nitrogen-doped SnO2, Phys. Lett. A 374, 319-322 (2009).

30. N.J. English, J.S. Tse and D. Carey, Mechanisms for thermal conduction in various polymorphs of

methane hydrate, Phys. Rev. B. 80(13), 134306 (2009).

29. J.-A. Garate, N.J. English and J.M.D. MacElroy, Static and alternating electric field and distance-

dependent effects on carbon nanotube-assisted water self-diffusion across lipid membranes, J. Chem.

Phys., 131(11), 114508 (2009).

28. R. Long and N.J. English, Magnetic properties of first-row element-doped ZnS semiconductors: a

density functional theory investigation, Phys. Rev. B, 80(11), 115212 (2009).

27. R. Long, N.J. English and Y. Dai, First-Principles Study of S Doping at the Rutile TiO2 (110)

Surface, J. Phys. Chem. C, 113(40), 17464-17470 (2009).

26. N.J. English and G.M. Phelan, Molecular dynamics study of thermal-driven methane hydrate

dissociation, J. Chem. Phys., 131(7), 074704 (2009).

25. R. Long and N.J. English, Band gap engineering of (N, Ta)-codoped TiO2: A first-principles

calculation, Chem. Phys. Lett., 478(4-6), 175-179 (2009).

24. N.J. English and D.A. Mooney, Electromagnetic field effects on binary dimethylimidazolium-based

ionic liquid/water solutions, Phys. Chem. Chem. Phys., 11(41), 9370-9374 (2009).

23. N.J. English, G.Y. Solomentsev and P. O’Brien, Non-equilibrium molecular dynamics study of

electric and low-frequency microwave fields on hen egg white lysozyme, J. Chem. Phys., 131(3),

035106 (2009).

22. N.J. English and D.A. Mooney, Very different responses to electromagnetic fields in binary ionic

liquid-water solutions, J. Phys. Chem. B, 113(30), 10128-10134 (2009).

21. N.J. English and W.F. Long, Estimation of zeta potentials of titania nanoparticles by molecular

simulation, Physica A, 388(19), 4091-4096 (2009).

20. R. Long and N.J. English, Energetic and electronic properties of P doping at the rutile TiO2 (110)

surface from first-principles, J. Phys. Chem C., 113(21), 9423-9430 (2009).

19. N.J. English and J.S. Tse, Mechanisms for thermal conduction in methane hydrate, Phys. Rev. Lett.,

103(1), 015901 (2009).

15

18. R. Long and N.J. English, Synergistic Effects of Bi/S Co-doping on Visible Light-Activated

Anatase TiO2 Photocatalysts from First-Principles, J. Phys. Chem. C, 113(19), 8373-8377 (2009).

17. R. Long and N.J. English, First-principles calculation of nitrogen-tungsten codoping effects on the

band structure of anatase-titania, Appl. Phys. Lett., 94(13), 132102 (2009).

16. J.-A. Garate, N.J. English and J.M.D. MacElroy, Carbon nanotube assisted water self-diffusion

across lipid membranes in the absence and presence of electric fields, Molec. Simulation, 35(1-2), 3-

12 (2009) – invited article.

15. N.J. English, Effect of electrostatics techniques on the estimation of thermal conductivity via

equilibrium molecular dynamics simulation: application to methane hydrate, Molec. Phys., 106, 1887

(2008).

14. E.J. Rosenbaum, N.J. English, J.K. Johnson, D.W. Shaw and R.P. Warzinski, Thermal conductivity of

methane hydrate from experiment and molecular simulation, J. Phys. Chem. B, 111 ,13194 (2007).

13. N.J. English, Calculation of binding affinities of HIV-1 RT and ß-secretase inhibitors using the

Linear Interaction Energy method with explicit and continuum solvation approaches, J. Molec.

Model., 13(10), 1081-1097 (2007).

12. N.J. English and D.A. Mooney, Denaturation of hen egg white lysozyme in electromagnetic fields: a

molecular dynamics study, J. Chem. Phys., 126(9), 091105 (2007).

11. C.E. Taylor, D.D. Link and N.J. English, Methane hydrate research at NETL: research to make

methane production from hydrates a reality, J. Petrol. Sci & Eng., 56(1-3), 186-191 (2007).

10. N.J. English, D.C. Sorescu and J.K. Johnson, Effects of an external electromagnetic field on rutile

TiO2: a molecular dynamics study, J. Phys. Chem. Solids, 67(7), 1399-1409 (2006).

9. N.J. English, Molecular dynamics simulations of microwave effects on water using different long-

range electrostatics methodologies, Molec. Phys., 104(2), 243-253 (2006).

8. N.J. English, J.K. Johnson and C.E. Taylor, Molecular dynamics simulations of methane hydrate

dissociation, J. Chem. Phys., 123(24), 244503 (2005).

7. N.J. English, Molecular dynamics simulations of liquid water using various long-range electrostatics

techniques, Molec. Phys., 103(14), 1945-1960 (2005).

6. N.J. English and J.M.D. MacElroy, Theoretical studies of the kinetics of methane hydrate

crystallization in external electromagnetic fields, J. Chem. Phys., 120(21), 10247-10256 (2004).

5. N.J. English and J.M.D. MacElroy, Hydrogen bonding and molecular mobility in liquid water in

external electromagnetic fields, J. Chem. Phys., 119(22), 11806-11813 (2003).

4. N.J. English and J.M.D. MacElroy, Structural and dynamical properties of methane clathrate

hydrates, J. Comput. Chem., 24(13), 1569-1581 (2003).

3. N.J. English and J.M.D. MacElroy, Molecular dynamics simulations of microwave heating of water,

J. Chem. Phys., 118(4), 1589-1592 (2003).

2. N.J. English and J.M.D. MacElroy, Atomistic simulations of liquid water using Lekner electrostatics,

Molec. Phys., 100(23), 3753-3769 (2002).

1. N.J. English and D.G. Carroll, Prediction of Henry’s Law constants by a Quantitative Structure

Property Relationship and neural networks, J. Chem. Inf. Comp. Sci., 41(5), 1150-1161 (2001).

Book Chapters

3. N.P. Shirsat, N.J. English, B. Glennon and M. Al-Rubeai, Modelling of Mammalian-Cell Cultures,

Animal Cell Culture, vol. 9 of Cell Engineering, Springer, pp 259-326, Ed. Mohamed Al-Rubeai

(2015).

2. M.M.El-Hendawy, N.J. English and A. El-Nahas, Design strategies for new organic molecular

rectifiers: chemical and molecular-simulation perspectives, Computational Chemistry: Theories,

Methods and Applications, Nova Publishers, Ed: Daria Bove (2014).

1. N.J. English, J.-A. Garate and J.M.D. MacElroy, Static and alternating electric field and distance-

dependent effects on carbon nanotube-assisted water self-diffusion across lipid membranes,

Carbon Nanotubes, Intech (2011).

16

Research Presentations – delivered either by myself or a collaborator/co-worker

Under the Influence: Non-Equilbrium Molecular Dynamics of Electric Fields Manipulating Ice

Crystallisation, Exotic-Ices Workshop, Oak Ridge National Laboratory, Tennessee (invited plenary,

13-14 October 2019)

DFT re-ranking of polymorph energies for a variety of compound crystals, MSSC ’19, Imperial

College London, 16-19 Sep 2019; poster)

Biologically-Accelerated Gas-Hydrate Crystallisation (MIGHTY Marine-Hydrates Conference,

Marine Institute, Galway, 29-30 July 2019)

Geological consequences of fluxing magnetic fields on gas-hydrate crystallisation (MIGHTY

Marine-Hydrates Conference, Marine Institute, Galway, 29-30 July 2019)

Molecular-Dynamics Simulations of Ice Nano-droplets on Ice Surfaces (MIGHTY Marine-Hydrates

Conference, Marine Institute, Galway, 29-30 July 2019)

Molecular-Dynamics Simulations of Neon Uptake and Release in Clathrate Hydrates (MIGHTY

Marine-Hydrates Conference, Marine Institute, Galway, 29-30 July 2019)

Biologically-Accelerated Gas-Hydrate Crystallisation (Nano-mechanics Research Group, NTNU,

Trondheim, 4-5 July 2019)

Enhanced gas-hydrate crystallisation by novel approaches, Hydrates Workshop (25-29 Jun 2019,

Telluride)

Acoustic propagation through geological materials via non-equilibrium molecular dynamics (Irish

Geological Research Meeting, UCD, 8-10 March 2019)

Geological consequences of fluxing magnetic fields on gas-hydrate crystallisation (Irish Geological

Research Meeting, UCD, 8-10 March 2019)

Molecular-Dynamics of Electrically-Driven Propane-Hydrate Dissociation (MIGHTY Marine-

Hydrates Conference, Queen’s University Belfast, 21-22 August 2018)

Crystal-Structure Prediction (MIGHTY Marine-Hydrates Conference, Queen’s University Belfast,

21-22 August 2018)

Non-equilibrium Molecular-Dynamics Simulations of Gas Hydrates in Magnetic Fields (MIGHTY

Marine-Hydrates Conference, Queen’s University Belfast, 21-22 August 2018)

Molecular-Dynamics Simulations for Geological Properties of Hydrates (MIGHTY Marine-

Hydrates Conference, Queen’s University Belfast, 21-22 August 2018)

Elastic Characterisation of Seismic Wave Velocities in Marine-like Silica by Means of Non-Equilibrium

Molecular Dynamics (Multiscale Simulation 2018 Conference, Manchester, 20-23 May 2018)

Electrocrystallisation of water/ice nano-droplets, Physics & Chemistry of Ice Conference (8–12th

Jan 2018, ETH Zurich; poster)

Born-Oppenheimer molecular-dynamics study of ice polymorphs, Physics & Chemistry of Ice

Conference (8–12th Jan 2018, ETH Zurich)

Infrared Spectra at the interface between water and protein: a molecular dynamics study, 5th

Annual CCP-BioSim Conference: Frontiers of Biomolecular Simulation (13–15th Sep 2017,

University of Southampton; poster)

Molecular-Dynamics Study of H2-C3H8-Hydrate Dissociation: Non-Equilibrium Analysis,

Hydrogen Conference, Prague (3-6 Sep 2017)

Mechanisms and Nucleation Rate of Methane-Hydrate by Dynamical Nonequilibrium Molecular

Dynamics, CECAM Workshop on “Addressing metastability in interfacial phenomena across

multiple time and length scales” (29th Aug-1st Sep 2017, CECAM-HQ-EPFL, Lausanne)

Experimental Studies of Electric-Field Effects on Clathrate-Hydrates Crystallisation (MIGHTY

Marine-Hydrates Conference, Queen’s University Belfast, 21-22 August 2017)

Molecular-Dynamics Simulations of Hydrogen-Hopping Free-Energy Barriers in Gas Hydrates

(MIGHTY Marine-Hydrates Conference, Queen’s University Belfast, 21-22 August 2017)

Non-equilibrium Molecular-Dynamics Simulations of Gas Hydrates in Electromagnetic Fields

(MIGHTY Marine-Hydrates Conference, Queen’s University Belfast, 21-22 August 2017)

Molecular-Dynamics Simulations for Geological Properties of Hydrates (MIGHTY Marine-

Hydrates Conference, Queen’s University Belfast, 21-22 August 2017)

17

Classical Non-Equilibrium Molecular Dynamics in SiO2 Systems (Goldschmidt Conference,

Paris, 13-18 August 2017)

Hydrogen-hydrate fee-energy and cage-hopping calculations: insights from quantal and classical

molecular-dynamics explorations, International Conference on Gas Hydrates (25-30 Jun 2017,

Denver; poster)

Methane-hydrate nucleation in marine environments: insights from molecular-dynamics strategies

exploring free-energy landscapes, International Conference on Gas Hydrates (25-30 Jun 2017,

Denver)

Hydrogen-hopping in gas hydrates and methane-hydrate nucleation in marine environments:

insights from biased molecular-dynamics, Telluride workshop on gas-hydrate fundamentals (20-25

Jun 2017, Telluride, Colorado; invited talk)

Understanding the interface between silicon-based materials and water: molecular-dynamics

exploration of infrared spectra (XXXVI Biennial Meeting of the Royal Spanish Society of

Chemistry, Sitges, Spain, June 25-29, 2017)

Thermal Conductivity of Thermoelectric Materials, International Conference on Materials for

Advanced Technologies (18-23 June 2017, Singapore; invited talk)

Probing methane-hydrate nucleation by metadynamics simulations, Water in Biophysics Conference,

Erice, Sicily (23-28 May 2017)

The Effects of Electromagnetic Radiation on the Structure and Dynamics of Amyloidogenic Peptides,

PIERS 2017 Conference, St. Petersburg (21-26 May, 2017)

Molecular Simulations of Solid-Liquid Interfaces, Computational Molecular Science (19-22 Mar

2017, Warwick Univ.; poster)

Formation and properties of water from quartz and hydrogen at high pressure and temperature,

Irish Geological Research Meeting (4-5 Mar 2017, Trinity College; poster)

Under the Influence: Electric- and Electromagnetic-Field Effects on Biomolecular Systems (11 Jan

2017, Biophysics, Univ. of Manchester – invited talk)

Methane-hydrate nucleation in marine environments: insights from molecular-dynamics strategies

exploring free-energy landscapes, MIGHTY conference (5-6 Dec 2016, UCD)

Molecular Dynamics calculations for water near and mid infrared spectrum at different

temperatures, Japan-Taiwan Medical Spectroscopy International Symposium/ 14th Annual Meeting

of the Japan Association of Medical Spectroscopy (Awaji Island, Japan, December 4-7, 2016)

Water infrared spectrum at the interface with silicon and hydrogen-terminated silicon surfaces using

molecular dynamics approach, Aquaphotomics Conference (Nov 26-29th, 2016, Kobe, Japan)

The Molecular Structure of the Interface between Water and Silicon Surfaces: a Molecular-

Dynamics Study, XIII Symposium of Young Researcher RSEQ-Sigma-Aldrich (Nov 8-11, 2016,

Logroño, Spain)

Methane-hydrate nucleation in marine environments: insights from molecular-dynamics strategies

exploring free-energy landscapes, American Institute of Chemical Engineers Annual Meeting (13-18

Nov 2016, San Francisco)

Under the Influence: Electric- and Electromagnetic-Field Effects on Molecular Systems (4 Nov

2016, Physics & Chemistry, UNCUYO, Mendoza, Argentina)

Under the Influence: Electric- and Electromagnetic-Field Effects on Molecular Systems (21 Oct

2016, Life Sciences Foundation, Santiago, Chile)

Melting point of ice-Ih from ice/water two phase simulation with TTM2-F, Canadian Symposium on

Theoretical and Computational Chemistry (10-15 July 2016, University of Regina, Saskatchewan –

poster)

Dispersion and Solvation Effects on the Structure and Dynamics of N719 Adsorbed to Anatase

Titania (101) Surfaces in Room-Temperature Ionic Liquids: An ab Initio Molecular Simulation

Study, Irish Atomistic Simulators’ Meeting, UCD (18-19 Jan 2016; poster)

Linear-scaling DFT simulation of thermal-conductivity estimation, ONETEP Masterclass/workshop

(15 Sep 2015, Dept. of Physics, Cambridge Univ.; invited presentation).

Defect physics in tin-based hybrid perovskites: a hybrid DFT study, PSI-K Conference 2015,

Donostia, San Sebastian (6-10 Sep. 2015; poster)

18

Dispersion and Solvation Effects on the Structure and Dynamics of N719 Adsorbed to Anatase

Titania (101) Surfaces in Room-Temperature Ionic Liquids: An ab Initio Molecular Simulation

Study, ACS Autumn Meeting, Boston (16-20 August 2015)

MD simulation of clathrate-hydrate crystallisation and hydrate equilibrium time-dependent

properties, Telluride workshop on clathrate-hydrate fundamentals, Telluride, Colorado, 6-10 July

2015 (invited)

MD simulation of clathrate-hydrate and ice crystallisation, CECAM ‘Industrial Challenges of

Crystallisation, Nucleation, and Solubility: Perspectives from Industry, Experiment and Simulation

Scientific and Industrial Conference’ (9-12 June 2015, UCD)

Massively-parallel molecular-simulation studies of ice and clathrate-hydrate nano-crystal and

precursor formation, PRACE Scientific and Industrial Conference 2015, Dublin (26-28 May 2015;

poster)

Overview of molecular simulation at UCD, Irish Atomistic Simulators Meeting, Queen’s University,

Belfast (26-27 May 2014)

Dispersion and Solvation Effects on the Structure and Dynamics of N719 Adsorbed to Anatase

Titania (101) Surfaces in Room-Temperature Ionic Liquids: An ab Initio Molecular Simulation

Study, Irish Atomistic Simulators Meeting, Queen’s University, Belfast (26-27 May 2014; poster)

Acceleration and scaling of molecular dynamics on specialist and massively-parallel hardware

platforms, Dell HPC meeting, 28 Nov 2013, Dunsink Observatory, Dublin

Hybrid DFT approach for prediction of band gaps in metal oxides, DFT 2013 (9-13 Sep 2013,

Durham Univ.; poster)

Linear-scaling DFT simulation of Rubisco, ONETEP Masterclass/workshop (27 Aug 2013, Dept. of

Physics, Cambridge Univ.; invited presentation).

Ruthenium -diketiminate complexes as catalysts for the rapid and efficient dehydrogenation of

ammonia borane, American Chemical Society Spring Meeting (7-11 Apr 2013, New Orleans)

Experiences with PRACE, Research IT Briefing (7 Mar 2013, Univ. College Dublin; invited)

Computer simulation methods and applications for energy research, Complex and Adaptive Systems

Laboratory Collaborative Talk Series (13 Dec 2012, Univ. College Dublin)

High Performance Computing, Dublin R Group, Dublin (5 Dec 2012; invited)

Bifunctional arene ruthenium catalysts for dehydrogenation of ammonia borane: a density functional

theory study, Current Trends in Computational Chemistry (9-10 Nov 2012, Jackson, Mississippi)

Preparation, Characterisation and Evaluation of Nano-structured Micro-blasted TiO2 Coatings,

Nanosmat Conference (18-21 Sep 2012, Prague)

Density Fluctuation in Water and Pressure-Induced Amorphization of Ice, Japan-Russia

International Workshop MSSMBS (9-12 Sep 2012, Dubna, Russia; invited keynote)

Perspectives on a Photo-electrochemical System for Water Splitting – Recent Studies in the Solar

Energy Conversion SRC, Electrochem 2012 (2-4 Sep2012, Trinity College Dublin; invited keynote)

Pressure-induced amorphisation of methane hydrate, Telluride Workshop on the Microscopic

Description of Gas Clathrates (9-14 Jul 2012, Telluride, Colorado; invited presentation)

Molecular Modelling of Hydrogen Storage, Solar Fuels Workshop: Potential, Opportunities and

Challenges (26 Apr 2012, Univ. College Dublin; invited presentation)

The Evaluation of a Microblasting Technique for the Deposition of TiO2 Coatings onto Metal, Glass

and Polymer Substrates, Smart Surfaces 2012 Conference (6-9 Mar 2012, Dublin)

Electrophoretic deposition of poly(3-decylthiophene) onto gold-mounted cadmium selenide

nanorods, Smart Surfaces 2012 Conference (6-9 Mar 2012, Dublin)

Assessing the fitness of various exchange-correlation functionals for TD-DFT studies of charge-

transfer excitations in organic dyes, Smart Surfaces 2012 Conference (6-9 Mar 2012, Dublin)

Effect of Aromatic Ring Size on the Photophysics and Photochemistry of Styrylbenzothiazole, Smart

Surfaces 2012 Conference (6-9 Mar 2012, Dublin)

Assessing the fitness of various exchange-correlation functionals for TD-DFT studies of charge-

transfer excitations in organic dyes, American Physical Society Spring Meeting (27 Feb - 2 Mar

2012, Boston)

19

Influence of pressure on methane hydrates, Nanoscale Simulators in Ireland Annual Meeting

(12-13 Jan 2012, Trinity College Dublin)

Comparative Studies for Evaluation of CO2 fixation in the cavity of the Rubisco Enzyme using QM,

QM/MM and Linear-Scaling DFT methods, Nanoscale Simulators in Ireland Annual Meeting (12-13

Jan 2012, Trinity College Dublin)

Band gap engineering on TiO2 from first-principle calculations, China Physics Annual Meeting (14-

19 Sep 2011, Hangzhou, China)

Influence of Heat Treatments and Doping on the Properties of Titanium used in Solar Hydrogen

Production, European Photovoltaic Solar Energy Conference (5-9 Sep 2011, Hamburg)

Molecular Dynamics Study of Clathrate Hydrate Dissociation, International Conference on Gas

Hydrates (17-21 Jul 2011, Edinburgh)

Molecular Simulation of Nanoscale Systems, Dept. of Physics, Univ. of Cantabria, Santander (14

July 2011; invited presentation).

Molecular Modelling of Rubisco, ONETEP Masterclass/workshop (5 July 2011, Dept. of Physics,

Cambridge Univ.; invited presentation).

Possible Mechanisms for Atmospheric CO2 Fixation in the Cavity of Dinuclear Zinc (II) Octa-

Azacryptates, International Conference on Carbon Dioxide Utilisation (27-30 Jun 2011, Dijon)

Denaturation of hen egg white lysozyme in electromagnetic fields: a molecular dynamics study,

ACAM-CECAM Workshop on Molecular Simulation in Electric and Electromagnetic Fields - poster

(19-21 May 2011, Univ. College Dublin; co-organiser).

Non-equilibrium MD study of electric and low-frequency microwave fields on hen egg white

lysozyme, ACAM-CECAM Workshop on Molecular Simulation in Electric and Electromagnetic

Fields - poster (19-21 May 2011, Univ. College Dublin; co-organiser).

Synergistic effects on band gap-narrowing in titania by doping from first-principles calculations:

density functional theory studies, MRS Spring Meeting (25-29 Apr 2011, San Francisco; invited

presentation)

Molecular Simulation of Nanoscale Systems, Dept. of Chemisty, Univ. of Rochester (7 Mar 2011;

invited presentation).

Influence of Chromium Doping on the Optical Properties of TiO2 Coatings, Materials Ireland

Conference (13-14 Dec 2010, Dublin Institute of Technology)

Density Functional Theory Approaches for Band Gap Engineering of Titania via Doping, Solar

Energy Conversion SRC Meeting on Hydrogen (9 Dec 2010, Univ. College Dublin; invited

presentation).

A Holistic View of Water and Amorphous Ices, Workshop on Modelling of Water (26 Nov 2010, to

Group of Prof. Jer-Lai Ker of Academic Scienica, Taiwan; invited presentation)

Propriétés Structurelles de l’Eau Obtenues au Moyen de la Dynamique Moléculaire Équilibrée,

CINES-GENCI Grand Défi Meeting (1 Oct 2010, Montpellier ; invited presentation)

Thermal Conductivity in Amorphous Ices from Molecular Dynamics, International Conference on

Physics and Chemistry of Ice – poster (5-10 Sep 2010, Sapporo, Japan)

Mechanisms of Thermal Conduction in Various Polymorphs of Methane Hydrates, International

Conference on Physics and Chemistry of Ice (5-10 Sep 2010, Sapporo, Japan; invited presentation)

Mechanisms of Thermal Conduction in Various Polymorphs of Methane Hydrates, Workshop on

Clathrate Hydrates (9-13 Jul. 2010, Telluride, Colorado; invited presentation)

Density Functional Theory Studies of N/C + TM co-doping in Anatase-Titania, International

Supercomputing Conference (30 May-3 Jun 2010, Hamburg).

Mechanisms of Thermal Conduction in Various Polymorphs of Methane Hydrates, ACAM-CECAM

Workshop on Molecular Simulation of Clathrate Hydrates (6-8 May 2010, Univ. College Dublin; co-

organiser).

Classical Molecular Simulation of the Titania-Water Interface, International Bunsen Discussion

Meeting on Light Harvesting and Solar Energy Conversion - poster (29-31 Mar. 2010, Stuttgart).

20

Titanocene and organic dye adsorption studies on the TiO2 surface using ab-initio and

molecular dynamics approaches, International Bunsen Discussion Meeting on Light Harvesting and

Solar Energy Conversion – poster (29-31 Mar. 2010, Stuttgart).

Molecular Simulation of Nanoscale Systems for Solar Energy, Dept. of Chemistry, Minzu

University, Beijing (19 Mar 2010; invited presentation)

Synergistic effects of metal-nonmetal codoping on visible light activated photocatalyst of anatase

titania: an ab initio calculation, International Conference on Powering a Greener Future:

Nanomaterials and Solar Energy Conversion (13-17 Feb. 2010, Cairo).

Simulations of Interfaces of Biological Systems, part of presentation of Autumn 2009 PRACE

benchmarking studies, Supercomputing 2009 - poster (14-20 Nov 2009, Portland, Oregon).

Mechanisms of Thermal Conduction in Methane Hydrates, American Institute of Chemical

Engineers Annual Meeting (8-13 Nov 2009, Nashville).

Density Functional Theory Studies of Doping in Both Bulk- and Surface-State Titania, American

Institute of Chemical Engineers Annual Meeting (8-13 Nov 2009, Nashville).

MD Study of Thermal-Driven Methane Hydrate Dissociation, Dept. of Chemistry, Univ. of New

Orleans (9 Nov 2009; invited presentation).

Static and alternating electric field and distance-dependent effects on carbon nanotube-assisted

water self-diffusion across lipid membranes, INSPIRE Nanobio Conference - poster (15-16 Oct

2009, Dublin)

MD Study of Thermal-Driven Methane Hydrate Dissociation, ACAM-CECAM Workshop on HPC

and Towards Microscale Simulation (14-16 Oct 2009, Univ. College Dublin).

Classical Simulation of the Titania-Water Interface, ACAM-CECAM Workshop on HPC and

Towards Microscale Simulation - poster (14-16 Oct 2009, Univ. College Dublin).

Carbon Nanotube Assisted Water Self-Diffusion Across Lipid Membranes in the Absence and

Presence of Electric and Electromagnetic Fields, ACAM-CECAM Workshop on HPC and Towards

Microscale Simulation (14-16 Oct 2009, Univ. College Dublin).

Magnetic properties of first-row element-doped ZnS semiconductors from first-principles

calculations, International Conference on Multi-Functional Materials and Structures (9-12 Oct 2009,

Qingdao, China)

Studies of Hydrogen Bond Lifetimes and Energetics in Proteins, Chemical Computing Group

European User Group Meeting (29-30 Sep 2009, Basel; invited presentation).

Titanocene Adsorption Studies on Rutile (110) Surface using Ab-initio and Molecular Dynamics

Approaches, ACAM-CECAM Workshop on Computer Simulation of Metal Oxides - poster (9-11

Sep 2009, Trinity College Dublin).

Classical Simulation of the Titania-Water Interface, ACAM-CECAM Workshop on Computer

Simulation of Metal Oxides - poster (9-11 Sep 2009, Trinity College Dublin).

Density Functional Theory Studies of Doping in Both Bulk- and Surface-State Titania, ACAM-

CECAM Workshop on Computer Simulation of Metal Oxides - poster (9-11 Sep 2009, Trinity

College Dublin).

Resonance Scattering of Phonon Glass-Like Thermal Conductivity in Crystalline Solids, Conference

of Asian Consortium on Computational Materials Science (7-11 Sep 2009, Hanoi).

Carbon Nanotube Assisted Water Self-Diffusion Across Lipid Membranes in the Absence and

Presence of Electric and Electromagnetic Fields - poster, CECAM Workshop on Simulation

Approaches to Problems in Molecular and Cell Biology (31 Aug - 5 Sep 2009, San Sebastian).

Molecular Simulation Studies of Materials for Solar Energy Applications, World Congress of

Chemical Engineering (23-27 Aug 2009, Montréal).

Non-Equilibrium MD Study of Electric and Low-Frequency Microwave Fields on Hen Egg White

Lysozyme, American Chemical Society Autumn Meeting (16-20 Aug 2009, Washington DC).

Density Functional Theory Studies of Doping in Both Bulk- and Surface-State Titania, American

Chemical Society Autumn Meeting (16-20 Aug 2009, Washington DC).

Density functional theory description of the mechanism of ferromagnetism in boron-doped SnO2,

International Conference on Magnetism 2009 (26-30 Jul 2009, Karlsruhe).

21

Lysozyme Stability in External Fields, European Symposium of the Protein Society - poster

(Zurich, 14-18 Jun 2009)

Energy, Electromagnetics and Electrostatics: Nearing the Nanoscale via Molecular Simulation,

Dept. of Physics, Victoria University, Wellington (12 Jun 2009; invited presentation)

Molecular Simulation Studies of E/m Field Effects on Ionic Liquid-Water Mixtures, ACAM-CECAM

Meeting on Molecular Simulation of Ionic Liquids (6-8 Apr 2009, Univ. College Dublin)

Molecular Simulation Studies of E/m Field Effects on Neat Ionic Liquids, ACAM-CECAM Meeting

on Molecular Simulation of Ionic Liquids (6-8 Apr 2009, Univ. College Dublin)

Energy, Electromagnetics and Electrostatics: Nearing the Nanoscale via Molecular Simulation,

Launch of ICHEC Stokes Service (26 Feb 2009, Royal Irish Academy; invited presentation)

Mechanisms of Thermal Conduction in Methane Hydrates, Nanoscale Simulators in Ireland Annual

Meeting (15-17 Dec 2008, Univ. College Dublin)

Carbon Nanotube Assisted Water Self-Diffusion Across Lipid Membranes in the Absence and

Presence of Electric and Electromagnetic Fields, Nanoscale Simulators in Ireland Annual Meeting

(15-17 Dec 2008, Univ. College Dublin)

Understanding Electromagnetic Field Effects on Proteins: a Molecular Dynamics Case Study of

Field and Charge Interactions in Hen Egg White Lysozyme, Nanoscale Simulators in Ireland Annual

Meeting – poster (15-17 Dec 2008, Univ. College Dublin)

Carbon Nanotube Assisted Water Self-Diffusion Across Lipid Membranes in the Absence and

Presence of Electric and Electromagnetic Fields, American Institute of Chemical Engineers Annual

Meeting (16-21 Nov 2008, Philadelphia)

Molecular Dynamics Study of Thermal Conduction in Methane Hydrates, Workshop on Clathrate

Hydrates (2-8 Aug 2008, Telluride, Colorado; invited presentation)

Thermal Properties of Methane Hydrate by Experiment and Modelling and Impacts Upon

Technology, International Conference on Gas Hydrates (6-10 Jul 2008, Vancouver)

Molecular Dynamics Study of Thermal Conduction in Methane Hydrates, International Conference

on Gas Hydrates (6-10 Jul 2008, Vancouver)

Under the Influence: Modelling the Behaviour of Materials under External Fields, Centre for

Molecular Simulation, Swinburne University, Melbourne (30 Jun 2008; invited presentation)

Carbon Nanotube Assisted Water Self-Diffusion Across Lipid Membranes in the Absence and

Presence of Electric Fields, UCD Nanobio Meeting (22 May 2008, Univ. College Dublin)

Estimation of Zeta Potentials for Titania Nanoparticles from Molecular Dynamics and Poisson-

Boltzmann Calculations, UCD Nanobio Meeting (28 Jan 2008, Univ. College Dublin)

Molecular Simulation Studies of E/m Field Effects on Ionic Liquid Systems, Nanoscale Simulators in

Ireland Annual Meeting (16-18 Dec 2007, Tyndall Institute)

Molecular Simulation Studies of E/m Field Effects on Ionic Liquid Systems, Irish Association for

High Performance Computing Annual Meeting (30 Nov 2007, Dublin Institute for Advanced

Studies)

Molecular Simulation Studies of E/m Field Effects on Ionic Liquid Systems, American Institute of

Chemical Engineers Annual Meeting (8-13 Nov 2007, Salt Lake City)

Denaturation of hen egg white lysozyme in electromagnetic fields: an MD study, Chemical

Computing Group European User Group Meeting (8-9 Oct 2007, Berlin; invited presentation)

Understanding Electromagnetic Field Effects on Proteins: a Molecular Dynamics Case Study of

Field and Charge Interactions in Hen Egg White Lysozyme, Workshop on Bringing Together

Biomolecular Simulation and Experimental Studies, Manchester Interdisciplinary Biocentre - poster

(10-11 Sep 2007).

Denaturation of hen egg white lysozyme in electromagnetic fields: an MD study, Conference on

Computational Physics - poster (5-8 Sep 2007, Brussels).

Molecular simulation of clathrate hydrates: progress, prospects and challenges, to Dept. of Physics

and Eng. Physics, Univ. of Calgary (17 Aug 2007; invited presentation).

Molecular simulation of clathrate hydrates: progress, prospects and challenges, Dept. of Physics

and Eng. Physics, Univ. of Saskatchewan (9 Aug 2007; invited presentation).

22

Denaturation of hen egg white lysozyme in electromagnetic fields: an MD study, Chemical

Computing Group (13 Jul 2007, Montréal; invited presentation).

Denaturation of hen egg white lysozyme in electromagnetic fields: an MD study, Molecular

Simulation, CECAM and Ireland: Progress and Prospects (30 May 2007, Univ. College Dublin; co-

organiser).

Using Electromagnetic Fields to Probe and Influence Protein Behaviour, Molecular Simulation,

CECAM and Ireland: Progress and Prospects - poster (30 May 2007, Univ. College Dublin; co-

organiser).

Denaturation of hen egg white lysozyme in electromagnetic fields: an MD study, NSTI Nanotech

Conference 2007 - poster (20-24 May 2007, Santa Clara).

Denaturation of hen egg white lysozyme in electromagnetic fields: an MD study, Dept. of Chemical

Engineering, Univ. of Pittsburgh (30 Mar 2007; invited presentation)

Denaturation of hen egg white lysozyme in electromagnetic fields: an MD study, American Chemical

Society Spring Meeting (25-29 Mar 2007, Chicago)

Application of the Linear Interaction Energy Method in Drug Design, Methods of Molecular

Simulation 2006, Heidelberg University (20-22 Sep 2006)

Application of the Linear Interaction Energy Method in Drug Design, Glaxo Smith Kline Structure-

Based Drug Design Group (7 Jul 2006, Stevenage; invited presentation)

Application of the Linear Interaction Energy Method in Drug Design, Chemical Computing Group

North American User Group Meeting (24-25 Jun 2006, Montréal)

Under the Influence: Modelling the Behaviour of Materials under External Fields, School of

Chemical & Bioprocess Engineering, Univ. College Dublin (19 Jun 2006; invited presentation)

Application of the Linear Interaction Energy Method in Drug Design, at the SMi Drug Design V

Conference (27-28 Feb 2006, London; invited presentation)

Application of the Linear Interaction Energy Method, Sanofi-Aventis Structure-Based Drug Design

Group (15 Dec 2005, Paris; invited presentation)

Molecular Dynamics Study of the Effects of Microwaves on TiO2 Mobility, Materials Science and

Technology Conference 2005 (25-28 Sep 2005, Pittsburgh)

Application of the Linear Interaction Energy Method, Chemical Computing Group European User

Group Meeting (19-20 Sep 2005, Cologne)

Molecular Dynamics Simulation of Methane Hydrates at NETL, American Chemical Society Spring

Meeting (13-17 Mar 2005, San Diego)

Molecular Simulation of Methane Hydrates and Microwave Effects on TiO2, Dept. of Chemistry,

University of Pittsburgh (8 Mar 2005; invited presentation)

Molecular Simulation of Methane Hydrates at NETL, Dept. of Chemical Engineering, Massachusetts

Institute of Technology (17 Nov 2004; invited presentation)

Molecular Dynamics Simulations of Clathrate Hydrate Dissociation, American Institute of Chemical

Engineers Annual Meeting (7-12 Nov 2004, Austin)

NETL’s Methane Hydrate Research, American Association of Petroleum Geologists Hedberg

Research Conference (12-16 Sep 2004, Vancouver)

Theoretical Studies of the Kinetics of Methane Hydrate Crystallisation in External Electromagnetic

Fields, American Institute of Chemical Engineers Annual Meeting (16-21 Nov 2003, San Francisco)

Theoretical Studies of the Kinetics of Methane Hydrate Crystallisation in External Electromagnetic

Fields, Conway Institute Festival of Research - poster (11 Sep 2003, Univ. College Dublin)

Atomistic Simulations of the Structural and Dynamical Properties of Liquid Water, Annual

Symposium of the Irish Society of Scientific and Engineering Computation (24-25 May 2002, Univ.

College Galway)

23

Refereed Education-Conference Papers on Teaching Activities

N.J. English. ‘Leveraging Simulation and Experiment in Process-Control Education and Training:

Case Study of Development of Educational Software Suites for either Stand-Alone Study or in

Conjunction with Laboratory Measurements’, American Institute of Chemical Engineers Annual

Meeting, San Francisco, 13-18th Nov 2016

N.J. English, ‘Revision of engineering mathematics curriculum at UCD’, SEFI meeting, Univ. of

Birmingham, 15-19th Sep. 2014

N.J. English, ‘Remote teaching of molecular simulation courses by videoconferencing and online

delivery’, American Chemical Society Autumn meeting, Washington DC, 16-20th Aug. 2009

N.J. English, ‘The role of audiovisual technology in remote engineering/science education: case

study of videoconferencing and online delivery’, SEFI meeting, Rotterdam, 1-3rd July 2009

N.J. English, ‘Research experiences and opportunities for undergraduates in classical computer

molecular simulation studies: case studies’ (session co-chair), ICEE, Budapest, 27-31st July 2008

N.J. English, ‘Research experiences and opportunities for undergraduates in classical computer

molecular simulation studies: case studies’, International Colloquium on Teaching and Learning,

Univ. College Dublin, 9-10 Jun 2008

Research & Commercialisation Funding (excl. smaller research-travel/market-scan grants)

Agency Scheme /

Duration

Title Role /

Date

Granted

Status Overall

Amount (€) /

% Time

EI Comm Fund Gas CO2 removal and hydrate-

based water treatment

PI, Oct

2019

Funded €380 k; 10%

EI Comm Fund Generation of Nano-bubbles Co-PI,

Sep 2019

Funded €270 k; 7%

CSC PhD Proteins in External Electric

Fields: NEMD simulations

PI, May

2019

Funded €130 k; 5%

ICHEC Class A

Computing (7

million core-hrs)

Ab-initio MD solar-driven water

splitting

PI; Oct

2018

Funded Notional

value: € 350 k;

3%

Science

Foundation

Ireland

SFI Academia-

to-Industry

scheme

Exploration of COValEnt

inhibitoRs vIa Tight-binding

molecular simulation (COVER

IT)

Academic

Host for

Postdoc

fellow;

Apr. 2018

Granted € 95 k; 4%

Enterprise

Ireland

Commercial

Fund

Polymorph prediction via

molecular simulation

PI; Nov.

2017

Granted € 280 k; 10%

Science

Foundation

Ireland

SFI-NFSC

scheme

Molecular-simulation-led

studies of water photolysis

PI in

Ireland;

Dec. 2017

Granted € 754 k; 25%

Irish

Research

Council

Enterprise

Postdoctoral

Scheme

Molecular-simulation

approaches towards petro-

geological characterisation

Host; Jan

2017

Granted € 95 k; 5%

Irish

Research

Council

Govt. of Ireland

Postdoctoral

Scheme

Hydrogen storage in gas

hydrates

Host; Oct

2016

Granted € 95 k; 5%

Enterprise

Ireland

CFF Feasibility

Study

Predicting pharmaceutical

crystal structures

PI; Apr

2016

Granted € 15 k; 2%

SFI Catalyst (H2020

Development)

Elucidation and Exploitation of

Marne Hydrates

PI; Dec

2015

Granted € 25,000; 2%

ICHEC Class B Classical and ab-initio MD of

ice and water

PI; Jan

2016

Funded Notional

value: € 50 k;

5%

SFI ERC- Electric-Field-Promoted PI; 1 June Granted € 489,333;

24

Support/Develo

pment grant

Photolysis and Energy Storage;

13/ERC/B3142

2015 40%

ICHEC Class B Molecular simulations of the

Lipoprotein Signal Peptidase: a

novel target in the combat

against antimicrobial resistance

Researche

r

Funded Notional

value: € 50 k;

5%

IRC Govt. of Ireland

PhD studentship

Non-equilibrium molecular

dynamics design strategies for

controlled release of in situ and

pipeline-condition clathrate

hydrates (GOIPG/2015/2372)

PI Funded,

but

student

did not

accept

€ 90 k; 5%

ICHEC Class A Comprehensive modelling of a

new family of dye-sensitised

solar cells (DSSCs): the titania-

chromophore/room-temperature

ionic liquid half cell

PI Granted Notional

value: € 200 k;

5%

EU

Commission

H2020-MSCA-

RISE-2014

ENACT; SEP-210163589 Co-PI Granted € 139.5 k; 5%

TOTAL:

~€670 k

Enterprise

Ireland

Support grant

for ERC

application

Electric Field-Promoted

Photolysis and Energy Storage

(ELECTRIFYING)

PI, Apr

2014

Granted 1,416; 1%

IRC Ph.D.

studentship

Non-equilibrium molecular

dynamics design strategies for

controlled release of in situ and

pipeline-condition clathrate

hydrates

PI Granted –

student

did not

accept

€ 90 k; 5%

ICHEC Class C Benchmarking of ab initio

modelling of proteins’ active

sites

PI Granted

(Jan

2014)

10,000

(Notional

Value); 1%

ICHEC Class A Highly-parallel ab initio

molecular simulation and

dynamics studies of metal

oxide-water interfaces

PI Granted

(Oct

2013)

300,000

(Notional

Value); 2%

PRACE DECI 11 Electric and electromagnetic

field effects on nanomaterial-

protein systems

PI Granted 100,000

(Notional

Value); 2%

Irish Centre

for High End

Computing

Class C

National

Service, 0.5 yr

Benchmarking of exact

exchange for DFT modelling of

titania

PI Granted 5,000

(Notional

Value); 1%

Enterprise

Ireland

Support grant

for ERC

application

Electric Field-Promoted

Photolysis and Energy Storage

(ELECTRIFYING)

PI, Nov

2012

Granted 10,000; 1%

Enterprise

Ireland

Support grant

for FP7-NMP

application

Oxide Photo-absorbers and

Heterogeneous Catalysts for

Hydrogen and Solar Fuels

(ORCHYDS)

PI, Oct

2012

Granted 5,500; 1%

Irish Centre

for High End

Computing

Class B (GPU)

National

Service, 1 yr

Electric and electromagnetic

field effects on nanomaterial-

protein systems

PI Granted 30,000

(Notional

Value); 3%

PRACE Class C – Code

Development

Increasing the performance of

LAMMPS on GPUs for large-

scale MD simulation of water

PI Granted 60,000

(Notional

Value); 3%

PRACE Class A Scaling

– 50k, Curie

Scalability testing of massively-

parallel density functional

theory

PI Granted 30,000

(Notional

Value); 3%

PRACE Tier-1 Molecular modelling of PI Granted 200,000

25

Production nanomaterials-biological

interfaces

(Notional

Value); 3%

PRACE Class B

Development –

250k, Jugene

Electromagnetic field effects in

massively parallel non-

equilibrium dynamics

PI Granted 50,000

(Notional

Value); 3%

PRACE Tier-0

Production

12 months (Jun

2012-May 2013)

Massively-parallel molecular

simulation studies of nano-scale

crystal formation

PI Granted 400,000

(Notional

Value); 3%

United States

DOE

INCITE

Discretionary

Access

Programme; 6

mths (Feb 2012-

Aug 2012)

Massively-parallel molecular

simulation studies of nano-scale

crystal formation

PI Granted 15,000

(Notional

Value); 1%

Irish Centre

for High End

Computing

Class B

National

Service, 2.5 yr

Interaction of titania with water

using ab initio molecular

dynamics and spectral

absorption studies using Many-

Body Perturbation Theory

(MBPT)

Co-

applicant

Granted 120,000

(Notional

Value); 3%

Irish Centre

for High End

Computing

Class B

National

Service, 2.5 yr

Ab initio studies of photo-

electronic excitation in dye-

sensitised solar cells

PI Granted 120,000

(Notional

Value); 3%

Irish Centre

for High End

Computing

Class B

National

Service, 2 yr

Ab initio studies of band gap

engineering in titania

Co-

applicant

Granted 60,000

(Notional

Value); 3%

Irish Centre

for High End

Computing

Class B

National

Service, 2.5 yr

Simulation of photo-electronic

excitation in dye-titania

complexes

PI Granted 120,000

(Notional

Value); 3%

Irish Centre

for High End

Computing

Class B

National

Service, 2.5 yr

High-level DFT-based rational

design of photovoltaic materials

with tailored optoelectronic

properties

PI Granted 120,000

(Notional

Value); 3%

Irish Centre

for High End

Computing

Class A

National

Service, 2.5 yr

Massively-parallel molecular

simulation studies of nano-scale

crystal formation

PI Granted 400,000

(Notional

Value); 3%

Irish Centre

for High End

Computing

Class B

National

Service, 2 yr

Simulation of electronic

structure of metal oxides

using hybrid functionals

PI Granted 120,000

(Notional

Value); 3%

SFI ACAM-

CECAM

Workshop Grant

Molecular simulation in external

electric and electromagnetic

fields

PI, Nov

2010

Granted 9,000; 1%

Irish Centre

for High End

Computing

Class B

National

Service, 2 yr

Simulation of photo-electronic

excitation in titania nanofilms

(use of Stokes, Stoney and other

ICHEC clusters)

PI, Sep

2010

Granted 140,000

(Notional

Value); 3%

IRCSET-

Marie Curie

INSPIRE

Postdoctoral

Researcher, 2.5 y PD/2010/INSP/1485

Mechanisms of photoelectronic

excitation in titania-dye

complexes: ab initio approach

PI, Aug.

2010

Granted 180,446; 5%

SFI RFP, 3 yr – 10/RFP/MTR2868

Doping of titania and metal

oxides for PV materials design

PI, Mar.

2010

Granted 149,808; 10%

IRCSET Embark

Postdoctoral

Researcher, 2 yr

Simulation of photo-electronic

excitation in titania nanofilms

and titania-dye complexes

PI, Mar.

2010

Granted 89,280; 3%

ESF - ACAM- Molecular simulation of PI, Jan Granted 3,000; 1%

26

SimBioMa CECAM

Workshop Grant

clathrate hydrates 2010

SFI ACAM-

CECAM

Workshop Grant

Molecular simulation of

clathrate hydrates

PI, Nov

2009

Granted 9,000; 1%

Irish Centre

for High End

Computing

Class B

National

Service, 2 yr

Molecular simulation studies for

solar energy materials design

(use of Stokes, Stoney and other

ICHEC clusters)

PI,

Oct 2009

Granted 100,000

(Notional

Value); 3%

Irish Centre

for High End

Computing

Class A

National

Service, 3 yr

Effects of Electromagnetic

Fields on Nanobio-systems (use

of Blue Gene and other ICHEC

clusters)

PI,

Mar 2009

Granted 180,000

(Notional

Value); 3%

Enterprise

Ireland

CORD – 15

months

Acceleration of molecular

dynamics algorithms on

commodity/specialised hardware

PI,

Dec 2008

Granted 78,000 (half-

funding); 3%

IRCSET Embark

Postdoctoral

Researcher, 2 yr

Quantum simulation of doping

in titania and of photo-excited

dyes on titania surfaces

PI,

May 2008

Granted 88,000; 3%

SFI National access

programme

(Tyndall Inst.)

Predicting band gaps of doped

metal oxides with first principles

simulations

PI,

Jan 2008

Granted 55,000

(Notional

Value); 3%

SFI Equipment grant High performance computer

(HPC) cluster

Co-PI,

Dec 2007

Granted 448,210; 3%

SFI Strategic

Research

Cluster – 3 yr

Advanced Biomimetic Materials

for Solar Energy Transformation

07/SRC/B1160

Funded

researcher

Dec 2007

Granted 3.37 M; 25%

UCD Ad Astra PhD

studentship, 3 yr

Modelling of nanoparticle-

protein interactions

PI,

Sep 2007

Granted 48,000, fees

paid; 4%

Irish Centre

for High End

Computing

Class B

National

Service, 2 yr

Effects of Electromagnetic

Fields on Proteins (150,000

CPU hours on ICHEC

computers)

PI,

Aug 2007

Granted 60,000

(Notional

Value); 3%

UCD Start-up grant HPC equipment for molecular

simulation

PI, Apr

2007

Granted €12,500

Hobbies and Interests

Orienteering and Rogaine (UCD Committee Member: April 1999 to Feb. 2004 as P.R.O., secretary

and captain; Ordinary Member: Sep. 1997 to April 1999); completed Wicklow Rogaine six times

(2001-2010). Experience of orienteering event planning and organisation (2002 to 2003)

Athletics (Member of UCD distance running team from January 2003 to February 2004 with cross-

country, track and mountain running; 3hr36 in the Dublin marathon, October 2010; various races

during 2009-2010)

Cycling (I completed the Camino from Madrid to Santiago de Compostela in June 2001)

Hiking (Wicklow Way, 2007-date; parts of the Camino, June 2010; Royal Canal Way, Aug 2010

& June/July 2013)

French language (conversation, radio, film, literature)

Debating: I represented Ireland at the European Youth Parliament in Milan (November 1995) and

Brussels (July 1998)

Socialising, Reading, Writing, Film, Music and Comedy