Are You suprised ?ion.chem.usu.edu/~scheiner/scheiner/scheiner_files/CV SS... · Web viewInvited to deliver Plenary Lecture at the World Association of Theoretical Organic Chemists

CURRICULUM VITAE OF STEVE SCHEINER

I. PersonalDate and Place of Birth

February 27, 1951, New York, New York

Present University DepartmentDepartment of Chemistry and Biochemistry(435) 797-7419 email: [email protected]

Present Home Address4770 Hollow Road, Logan, UT 84321(435) 245-0710

II. EducationB.S. (Chemistry) City College of New York May, 1972A.M. (Chemistry) Harvard University May, 1974Ph.D. (Chemical Physics) Harvard University November, 1976

III. Professional Experience

Weizmann Postdoctoral Fellow: September, 1976 - August, 1978The Ohio State University, Columbus, Ohio 43210

Assistant Professor of Chemistry & Biochemistry: 1978 - 1982Southern Illinois University, Carbondale, Illinois 62901

Associate Professor of Chemistry & Biochemistry: 1982 - 1986Southern Illinois University, Carbondale, Illinois 62901

Professor of Chemistry & Biochemistry: 1986 - 2000Southern Illinois University, Carbondale, Illinois 62901

Professor of Chemistry & Biochemistry: 2000 - presentUtah State University, Logan, Utah, 84322

IV. Teaching ExperienceTeaching Interests and Specialties

Physical Chemistry, Molecular Orbital Theory, Group Theory, Spectroscopy, Quantum Chemistry, General Chemistry, Chemistry for Nonscientists

Steve Scheiner, CV page 2

Student Completing Theses and Dissertations:

Neena L. Summers, PhD, July, 1984A Quantum Mechanically Based Energy Partitioning Method (QMEP) for Polypeptide Conformation Prediction

Larry D. Bigham, MA, March, 1985An ab initio Study of Proton Transfers in (S2H5)+ with Comparisons to (O2H5)+

Robert J. Brenstein, PhD, February, 1986Theoretical Investigation of Compounds Containing Silicon-Oxygen Bonds

Eric A. Hillenbrand, PhD, April, 1986A Study of Proton Transfers involving Hydroyxl, Amine, Imine, Carbonyl, and Carboxyl Groups

Paul C. Redfern, PhD, February, 1987Theoretical Studies of Proton Transfer Reactions: Effects of External Ions, Test of Marcus Theory, and Hydrogen Exchange in Proteins

Ingrid J. Kurnig, PhD, April, 1988Proton Transfer Potentials and Vibrational Spectra of H-Bonded Systems

Slawomir M. Cybulski, PhD, May, 1989Ab Initio Studies of Hydrogen Bonding and Proton Transfers involving Simple and Multiply Bonded Systems

Wa-On Yu, MS, August, 1990Effect of Proton Transfer on the Stability of an Adjacent Hydrogen Bond

Lan Wang, PhD, July, 1992Energetics and Kinetics of Proton Transfer between Doubly-Bonded Atoms, Amides, and Anions

Xiaofeng Duan, PhD, May, 1993Theoretical Studies of Proton Transfer along Inter- and Intramolecular Hydrogen Bonds

Martin Cuma, PhD, June, 1998Theoretical Study of Isotope Effects in Hydrogen Bonding, Excited State Intramolecular Proton Transfer and Stability of Small BC2N Clusters

Yanliang Gu, MS, July, 1999Fundamental Properties of the CH···O Interaction: Is It a True Hydrogen Bond?

Postdoctoral Fellows, Research Associates, and Visiting FacultyM. M. Szczesniak, University of Wroclaw, Poland (1981-1991)Z. Latajka, University of Wroclaw, Poland (1982-1986)R. Brenstein, Southern Illinois University (1986-1988)


M. Remko (International Fulbright Scholar), University of Bratislava, Czechoslovakia (1987)M. Bulski, University of Warsaw (1987-1988)Z. Latajka, University of Wroclaw, Poland (1988)R. Wang, Northeast Normal University, China (1988)G. Chalasinski, University of Warsaw (1988-1989)Z. Latajka, University of Wroclaw, Poland (1989-90)V. Marudarajan, University of Southern California, (1989-1991)G. Chalasinski, University of Warsaw (1990)S. Cybulski, Ottawa University (1990-91)K. Luth, Ohio State University (1991-1994)G. Chalasinski, University of Warsaw (1991, 1992, 1993)Z. Latajka, University of Wroclaw, Poland (1991, 1992)J. Florian, Charles University, Prague, Czechoslovakia (1992- 1994)R. Wang, Northeast Normal University, China (1992)T. Kar, Indian Institute of Technology, India (1993- )M. Vener, Moscow University, Russia (1993-4)C. Rovira, University of Barcelona, Spain (1994)C. Thomson, Northwest Missouri State University (1994)J. Badenhoop, University of Wisconsin (1994-96)M. Yi, University of Singapore (1994-96)G. Orlova, University of Rostov, Russia (1996-7)M. Forés, University of Girona, Spain (1998)A. Isaev, Institute of Organic Chemistry, Moscow, Russia (1999)M. Liao, University of Puerto Rico (2000-2004 )S. Galembeck, Sao Paulo University (2002)

Undergraduate Students SupervisedCarl Leidhold, University of MassachusettsSharon Yee, University of Maryland, Baltimore CountyFrederick Sahlen, University of StockholmKyle Burress, SIUCPam Stumphy, SIUCAndrew Phillips, SIUCJim Spivey, SIUCPatrick Wheeler, Northeast Missouri State UniversityDon Elmore, Grinnell CollegeJustin Ego, USU

High School Students SupervisedDevon Brooks, Carbondale High SchoolTina Walker, Herrin High SchoolJacob Layton, Clearfield High School (2001)

Member of Graduate Committee for:


Aleksey Kuznetzov, Anastassia Alexandrova, Yu Hui, Aleksandra Mikosz, Ben Elliott, Magdalena M. Makowska-Grzyska, Amy Fuller, Gajendra Ingle, Dmitri Zoubarev, Boris Averkiev, Alina Sergeeva

V. University Service

Department Head, Southern Illinois University (1992-95)Department Head, Utah State University (2000-09)

Department CommitteesPhysical Chemistry Course Review Committee (1978-1979)Chemistry Conference Committee (1979-1982))Graduate Admissions Committee (1979-1984)Consortium Committee (1979-1980)Chairman, Seminar Committee (1984-1990)Chairman, Graduate Admissions Committee (1990-1993, 1995-present)Seminar Committee (1990-1992)Search Committee for Department Chair (1990)Department Chairman (1992-95)Faculty Search Committee (1998-99)Renovation Committee (1993-98)Tenure & Promotion Committee (1992-2000)Instructional Evaluation and Improvement Committee (1998-99)Faculty Search Committee (1999-2000)Chair, Department Advising Committee (2002-present)Chair, Faculty Review Committee (2009)Chair, Faculty Search Committee (2010-11)Faculty Review Committee (2010)

College and University CommitteesPhi Beta Kappa Committee (1979-1981)Illinois Junior Science and Humanities Symposium Committee (1981-1984)University Academic Computing Advisory Committee (1984-1987)Search Committee, Associate Director of System Software, Computing Affairs (1985)College of Science "2% Return" Committee (1986-1987)Graduate Council (1986-1989)Research Committee - Graduate Council (1986-1989)Program Review Committee - Computer Science (1986-1987)Chair, Search Committee - Director of Office of Research Development & Administration and Associate Dean of Graduate School (1987-1988)College of Science Outstanding Researcher Selection Committee (1988-1990)University Outstanding Scholar Selection Committee (1988-1989)University Research Committee (1986-1989)


University Planning Committee for New Science Building (1989-1990)University Outstanding Scholar Selection Committee (1993-96)Graduate Council (1995-1998)Member of University Grievance Panel (1996)Member of University Grievance Panel (1997)Member, Research Committee of Graduate Council (1995-1998)Chair, Search Committee for University Chancellor (1997-8)College of Science Personnel Committee (1998 - 2000)Member, Research Advisory Group to Chancellor’s Planning & Budget Council (1999-

2000 )Chair, Search Committee - Director of Office of Research Development & Administration and Associate Dean of Graduate School 1999Consortium for Advanced Radiation Sources (CARS) Advisory Board (1999 - 2000)

VI. Professional ServiceMembership in Professional Associations

American Chemical SocietyAmerican Physical SocietyInternational Society of Quantum Biology

Offices Held and Honors Awarded in Professional AssociationsSecretary, Local ACS Section, 1986Secretary-Treasurer, International Society of Quantum Biology, 1988-1992Executive Committee, International Society of Quantum Biology, 1993-96Appointed to Advisory Board, International Workshop on the Hydrogen Bond (1999- )

ConsultantshipsServed on Special NIH Study Section, July, 1983Served on Special NIH Study Section, June, 1984Served on Special NIH Study Section, December, 1984Outside Reviewer of Proposal for NIH, September, 1985Ad Hoc Member of NIH Study Section (BBCA), October, 1987Served on Special NIH Study Section, April, 1988Ad Hoc Member of NIH Study Section (BBCA), June, 1988Served on Special NIH Study Section, August, 1988Member of NSF Advisory Panel for the Biophysics Program, 1988-1989Outside reviewer for Habilitation degree application of M. Ramek, University of Graz, Austria,

April, 1990Served on Special NIH Study Section, July, 1990Served on Special NIH Study Section, November, 1990Served on Special NIDA Study Section, August, 1991External Examiner for doctoral thesis of G.A. Yeo, University of Witwatersrand, South Africa,

August, 1991Served on Special NIH Study Section, October, 1991Ad Hoc Member of NIH Study Section (BBCA), November, 1991Member, National Institutes of Health Reviewers Reserve, 1991-95


Member of NIH Study Section (Shared Instrumentation Grants), October, 1993Member, Board of Examiners for doctoral thesis of P. K. Nandi, Indian Institute of Technology,

Kharagpur, India, 1994.Asked to Evaluate Tenure Credentials of Faculty Member of the University of Missouri, Kansas

City, 1994Ad Hoc Member of NIH Study Section (BBCA), June, 1998Asked to Evaluate Tenure Credentials of Faculty Member of St. Louis University, 1998Asked to Evaluate Promotion Dossier of Faculty Member of University of Natal, South Africa,

1998Member, Board of Examiners for doctoral thesis of S. B. Manna, Jadavpur University, Calcutta,

India, 2001.Member, Board that makes annual ACS Utah Award (2004 - 2006)Evaluator, Credentials of Professor, Universiteit Antwerpen, 2005Evaluator, Credentials of Professor, University of the West Indies, 2005Evaluator, Candidacy of Associate Professor for promotion, Kansas State University, 2007

Evaluation of Manuscripts for Journals and Book Publishers and of Grant Proposals for Agencies(approximately 110 reviews of journal articles each year)JournalsScience J. Amer. Chem. Soc.J. Chemical Physics J. Physical ChemistryAccounts of Chemical Research Chem. Phys.Chem. Phys. Letters BiochemistryProc. Nat. Acad. Sci., USA Radiochimica ActaMacromolecules J. Computational ChemistryJ. Theoretical Biology Z. Naturforsch.Molecular Pharmacology International J. Quantum Chem.J. Molecular Structure J. Molecular Structure (Theochem)Biopolymers Structural ChemistryArchives of Biochem. Biophys. Canadian Journal of ChemistryJournal of Crystal Growth J. Organic ChemistryTheoretica Chimica Acta Chemical ReviewsJ. Biological Chemistry Computers & ChemistryJ. Pharmaceutical Sciences Biophysical Chem.Biochim. Biophys. Acta Croat. Chem. ActaNew Journal of Chemistry J. Physical Organic ChemistryBiophysical Journal Comput. Sci. Eng.Photochemistry & Photobiology BiospectroscopyJ. Molecular Liquids Computers & ChemistryIranian Journal of Science & Technology J. Biological PhysicsJ. Molecular Biology Israel J. ChemistryOrganic Letters Theoretical Chem. AccountsJournal of Molecular Graphics & Modelling Angewandte ChemieNature Solid State IonicsProteins, Structure, Function and Genetics ChemPhysChemJ. Photochem. Photobiol. Inorganic Chemistry


J. Chemical Information & Computer Sciences Molecular PhysicsJ Biomolecular and Structural Dynamics Chemical BiologySpectroscopy Letters Radiation Physics and ChemistryPhysical Chemistry Chemical Physics Proteins: Structure, Function, and BioinformaticsJournal, Amer. Soc. for Mass Spectrometry OrganometallicsJournal of Chemical Information and Modeling Chemistry - A European JournalJ. Electron Spect. Related Phenomena Vibrational SpectroscopyJ. Molecular Modeling European J. Organic Chem.Polyhedron Acta Chimica SlovenicaMaterials Chem. Phys. J. Fluorine Chem.Comput. Materials Science Chemical PapersOrganic & Biomolecular Chem. Int. J. Chem KineticsInterdisc. Sci.: Computational Life Sciences Dalton TransactionsSpectrochimica Acta Bull Chem Soc JapanComputatational and Theoretical Chemistry

BooksOxford University PressWiley InterscienceAmerican Chemical Society BooksFreeman Press

ProposalsNational Institutes of HealthNational Institutes of Health, Fellowship ProgramNational Science Foundation, Chemistry DivisionNational Science Foundation, Biophysics DivisionNational Science Foundation, International ProgramsNational Research Council of CanadaPetroleum Research Fund (American Chemical Society)City University of New YorkU. S.- Israel Binational Science FoundationCornell Theory CenterNew York Academy of SciencesInternational Science FoundationNational Research Council - COBASE programCivilian Research & Development FoundationSouth African National Research FoundationAustrian Science Fund, 2005Grant Agency, Academy of Sciences of the Czech Republic, 2008Louisiana Board of Regents

Papers Presented at Professional MeetingsThird East Coast Protein Crystallography Workshop, Lenox, MA, October, 1975.Second International Congress of Quantum Chemistry, New Orleans, LA, April, 1976.Ohio Theoretical Chemistry Conference, Cincinnati, OH, September, 1977.


Eleventh Midwest Theoretical Chemistry Conference, Columbus, OH, May, 1978.American Conference on Theoretical Chemistry, Boulder, CO, June, 1978.American Chemical Society Great Lakes Region, Rockford College, Rockford, IL, June, 1979.NRCC/QCPE Workshop "Computational Methods for Molecular Structure Determination: Theory

and Technique", Indiana University, Bloomington, IN, August, 1979.Sanibel Symposia: International Symposium on Quantum Biology and Quantum Pharmacology,

Palm Coast, FL, March, 1980.Conference on Quantum Chemistry in Biomedical Sciences, New York, NY, June, 1980.Sanibel Symposia: International Symposium on Quantum Biology and Quantum Pharmacology,

Palm Coast, FL, March, 1981.American Conference on Theoretical Chemistry, Boulder, CO, June, 1981.Fourth International Congress on Quantum Chemistry, Uppsala, Sweden, June, 1982.Quantum Chemistry in Biology, Stockholm, Sweden, June, 1982.Sixth International Symposium on the Physics and Chemistry of Ice, Rolla, MO, August, 1982.Second International Conference on Water and Ions in Biological Systems, Bucharest, Romania,

September, 1982.Faraday Discussion No. 74: Electron and Proton Transfer, Southampton, England, September, 1982.Biophysical Society Meeting, San Diego, CA, February, 1983.Presented 5 papers at Midwest Theoretical Chemistry Conference, Evanston, IL, May, 1983.Organosilicon Symposium, Fargo, ND, June, 1983.Gordon Conference: Energy Coupling Mechanisms, Andover, NH, August, 1983.Invited Speaker to the US-Romanian Exchange Workshop on the Role of Water and Ions in

Biological Membrane Function, Bandera, TX, February, 1984.Biophysical Society Meeting, San Antonio, TX, February, 1984.Sanibel Symposium on Quantum Biology and Quantum Pharmacology, Palm Coast, FL, March,

1984.Presented 3 papers at National Meeting, American Chemical Society, St. Louis, MO, April, 1984.Organosilicon Symposium, Schenectady, NY, April, 1984.Presented 5 papers at 17th Midwest Theoretical Chemistry Conference, Carbondale, IL May, 1984.Invited Speaker at Conference on Molecular Basis of Cancer, Roswell Park Memorial Institute,

Buffalo, NY, May, 1984.Presented 4 papers at the American Conference on Theoretical Chemistry, Jackson, WY, June, 1984.Invited Discussant to the 1984 Gordon Conference on the Biochemical Aspects of Photosynthesis,

Meriden, NH, August, 1984.National Meeting of the American Chemical Society, Philadelphia, PA, August, 1984.Invited Speaker to the 1985 Gordon Conference on Protons and Membrane Reactions, Santa

Barbara, CA, January, 1985.Presented 5 papers at Midwest Theoretical Chemistry Conference, Milwaukee, WI, May, 1985.Invited Speaker, Lipscomb Symposium, Denver, CO, June, 1985.Invited Speaker at Quantum Chemistry of Biological Systems, New York, NY, August, 1985.Presented 3 papers at International Congress of Quantum Chemistry, Montreal, Quebec, August,

1985.Presented 2 Invited Talks at "Horizons in H-Bond Research", Marburg, West Germany, September,

1985.Biophysical Society Meeting, San Francisco, CA, February, 1986Invited Plenary Speaker at Sanibel Symposia, Marineland, FL, March, 1986.


Organosilicon Symposium, Tarrytown, NY, April, 1986.Presented 5 papers at Midwest Theoretical Chemistry Conference, Bloomington, IN, May, 1986.Gordon Conference on Computational Chemistry, New Hampshire, August, 1986.Symposium Leader and presented a paper at Sanibel Symposium, Marineland, FL, March, 1987.Eighth International Symposium on Organosilicon Chemistry, St. Louis, MO, June, 1987.Presented 3 papers at the American Conference on Theoretical Chemistry, Gull Lake, MN, July,

1987.Invited to deliver Plenary Lecture at the World Association of Theoretical Organic Chemists

Congress in Budapest, Hungary, August, 1987 (unable to attend).Invited Plenary Speaker at International Workshop on the Hydrogen Bond, Polanica, Poland,

September, 1987.Invited Speaker to the 1988 Gordon Conference on Protons and Membrane Reactions, Santa

Barbara, CA, February, 1988.Sanibel Symposium, Marineland, FL, March, 1988Presented 3 papers at Midwest Theoretical Chemistry Conference, Argonne, IL, May, 1988Special Invited Lecture, International Symposium on the Electronic Structure and Properties of

Molecules and Crystals, Dubrovnik, Yugoslavia, August, 1988Symposium on Quantum Chemistry, Tatranska Lomnica, Czechoslovakia, October, 1988.Sanibel Symposium, St. Augustine, FL March, 1989Presented 3 papers at Midwest Theoretical Chemistry Conference, Indianapolis, IN, May, 1989Invited Speaker, Symposium on Membrane Proteins as Transducers of Energy and Information,

University of Virginia, Charlottesville, VA, May, 1989Invited Speaker at CECAM Workshop on Proton Transfer Reactions in Solution, Paris, France, July,

1989.Invited Speaker at ACS Symposium, Miami, FL, September, 1989Invited Speaker at International Hydrogen Bond Conference, Utrecht, Netherlands, September, 1989

(unable to attend)Sanibel Symposium, St. Augustine, FL, March, 1990Invited Speaker at ACS Symposium, Boston, MA, April, 1990Invited Speaker to Lipscomb Symposium, Cambridge, MA, June, 1990Invited Speaker at Conference on Intermolecular Interactions in Chemistry and Biology: Theory and

Experiment, Podebrady, Czechoslovakia, September, 1990Paper presented at Conference on Structure and Conformational Dynamics of Biomacromolecules,

High Tatras, Czecho-Slovakia, September, 1990Invited Speaker to Conference on Photoinduced Proton Transfer Dynamics in Chemistry, Biology

and Physics, Tallahassee, FL, January, 1991Talk presented at The Chemistry and Physics of Clusters and Cluster Ions, Baltimore, MD, January,

1991.Vice Chair of the 1991 Gordon Conference on Protons and Membrane Reactions, Ventura, CA,

February, 1991.Sanibel Symposium, St. Augustine, FL, March, 1991.Invited Speaker at NATO Workshop on Proton Transfer in Hydrogen-Bonded Systems, Heraklion,

Crete, Greece, May, 1991.two presentations at Sanibel Symposium, St. Augustine, FL, March, 1992.Paper presented at 5th Meeting in Bioorganic Chemistry, Liblice Castle, Czecho-Slovakia, April,

1992.


presented 4 talks at XXV Midwest Theoretical Chemistry Conference, East Lansing, MI, June, 1992.Invited Speaker at Xth International Workshop in Hydrogen-Bond Research, Kiev, Ukraine,

September, 1992 [meeting cancelled].three presentations at Sanibel Symposium, St. Augustine, FL, March, 1993.Two presentations at XXVI Midwest Theoretical Chemistry Conference, Carbondale, IL, May,

1993.Invited speaker at Summer School on Isotope Effects, Karpacz, Poland, June, 1993.Congress of the International Society for Theoretical Chemical Physics, Girona, Spain, July, 1993Invited speaker at Computers in Chemistry Symposium on Modeling the Hydrogen Bond, ACS

National Meeting, Chicago, IL August, 1993Invited to speak at the Symposium on Quantum Tunneling, ACS National Meeting, Chicago, IL

August, 1993Current Trends in Computational Chemistry, Jackson State University, November, 1993.Chair of the 1994 Gordon Conference on Protons and Membrane Reactions, Ventura, CA, February,

1994.Three presentations at XXVII Midwest Theoretical Chemistry Conference, Columbia, MO, May,

1994.Invited Speaker at Current Trends in Computational Chemistry, Vicksburg, MS, November, 1994.Sanibel Symposium, St. Augustine, FL, February, 1995.Molecular Quantum Mechanics: Methods and Applications, Cambridge, England, September, 1995.American Conference on Theoretical Chemistry, Park City, UT, July, 1996.Invited Speaker at Structural and Mechanistic Organic Chemistry, Athens, GA, June, 1997.Invited Speaker at International Discussion Meeting on Hydrogen Transfer: Experiment and Theory,

Berlin, Germany, September, 1997.First Meeting of Researchers on Tunable Optical Polymers, Rochester, NY, May, 1999Nanotube 99, Lansing, MI, July, 1999World Congress of Theoretically Oriented Chemists, London, England, August, 1999Discussion Group on Tunable Optical Polymers, Adelphi, MD, July, 1999Invited Speaker at International Workshop on the Hydrogen Bond, Swieradow, Poland, September,

1999Invited Speaker to Symposium on Proton Transport at National ACS Meeting, August, 2000Presentation of research results at Annual Meeting in Tunable Optical Polymers, Natick, MA,

August, 2000Invited Speaker to 8th European Symposium on Organic Reactivity (ESOR VIII), Cavtat/Dubrovnik,

Croatia, September, 2001 (invitation declined)Session Chair and Invited Speaker, Horizons in Hydrogen Bond Research, Torino, Italy, September

2001Two presentations of research results at Annual Meeting in Tunable Optical Polymers, Cambridge,

MA, March, 2002Invited Speaker to Symposium on Chromogenic Phenomena in Polymers: Tunable Optical

Properties at National ACS Meeting, Orlando, FL, April, 2002International Conference on the Science and Application of Nanotubes, Boston, July, 2002Biophysical Society, Salt Lake City, Feb, 2006Diffusion, Solvation, and Transport of Protons in Complex and Biological Systems, Eilat, Israel,

January, 2008


Discussion Leader, Gordon Conference on Biomolecules in the Gas Phase and in Solution, Tilton, NH, 2009

Invited Plenary Speaker, 50th Annual Sanibel Symposia, Saint Simons Island, FL, March 2010

Invited Seminar SpeakerSouthern Illinois University, Edwardsville, October, 1978Indiana University-Purdue University at Indianapolis, November, 1979Merck, Sharp, and Dohme Research Laboratory, Rahway, NJ, January, 1981Argonne National Laboratory, Argonne, IL, August, 1981Indiana State University, Evansville, IN, October, 1981Hunter College of City University of New York, NY, June, 1982Villanova University, October, 1983Abbott Laboratories, March, 1984Eastern Illinois University, February, 1985Emory University, March, 1985University of Alabama, Birmingham, February, 1987Florida State University, January, 1988University of California, Los Angeles, February, 1988University of Mississippi, March, 1988University of Illinois, Urbana, September, 1988University of New Mexico, October, 1988Kansas University, December, 1988Miami University, March, 1989Comenius University, Bratislava, Czechoslovakia, September, 1990University of Colorado, October, 1990Carnegie-Mellon University, January, 1992University of Missouri, St. Louis, February, 1993Illinois State University, March, 1993Beckman Institute, Urbana, IL, April, 1994Indiana University-Purdue University at Indianapolis, September, 1994Texas Tech University, March, 1995University of Missouri, St. Louis, December, 1996University of Toledo, March, 1997Max-Planck-Institut for Festkorperforschung, Stuttgart, Germany, September, 1997St. Louis University, October, 1997University of Arizona, April, 1998Murray State University, October, 1999Utah State University, February, 2000Brigham Young University, March, 2002University of New Hampshire, October, 2002University of Maryland, Baltimore County, April, 2004Hunter College, New York, 2008

EDITORIAL BOARDSJournal of Molecular Structure, Theochem (1991- 2010)Computational and Structural Chemistry (1999-2004)


International Journal of Quantum Chemistry (2006-2015)

AWARDS and RECOGNITIONCollege of Science Outstanding Researcher Award, 1986Kaplan Research Award, 1989Outstanding Scholar Award, Southern Illinois University, 1993On national registry of chemistry researchers whose H-index exceeds 50, 2008D. Wynne Thorne Career Research Award, Utah State University, 2010

OTHEROrganized 17th Annual Midwest Theoretical Chemistry Conference, Carbondale, IL, May, 1984.Organized 26th Annual Midwest Theoretical Chemistry Conference, Carbondale, IL, May, 1993.Member of Scientific Committee: International Conference on Solid State Protonic Conductors,

Stuttgart, Germany, August, 1994Edited a Special Issue of the Journal of Molecular Structure on Molecular InteractionsTaught a course in the Winter School in Theoretical Chemistry, University of Helsinki, Finland,

December, 1999General Chair, Program Co-Chair, and Treasurer for ACS Joint Northwest/Rocky Mountain

Regional Meeting, June, 2004

VII. Community ServiceJudge at 1980, 1981, 1987. 1998 Science FairsJudge at 1984 High School Chemistry Bowl

VIII. Research Research Grants Applied for:

Research Corporation (1978)Petroleum Research Fund (1978)Petroleum Research Fund (1980)National Institutes of Health (1980)Southern Illinois University Research Projects (1980)National Science Foundation (1981)Dreyfus Teacher-Scholar Grant (1981)Sloan Research Fellowship (1981)NIH Research Career Development Award (1981)Southern Illinois University Research Projects (1982)NSF Chemical Instrumentation Program (1983)NSF Presidential Young Investigator Award (1983)Department of Defense-University Research Instrumentation Program (1983)National Institutes of Health (1983)NSF Chemical Instrumentation Program (1983)National Institutes of Health Supplement (1984)National Science Foundation (1984)Harris Corporation (1984)National Science Foundation (1985)


National Institutes of Health (1985)National Science Foundation (1986) [Supercomputer Usage Proposal]National Science Foundation (1986)National Institutes of Health (1986)San Diego Supercomputer Center (1987)National Center for Supercomputing Applications (1987)San Diego Supercomputer Center (1988)San Diego Supercomputer Center (1988)National Center for Supercomputing Applications (1988)National Institutes of Health (1988)IBM (1989)National Center for Supercomputing Applications (1989)National Institutes of Health (1989)National Science Foundation (1989)National Institutes of Health (1990)National Science Foundation (1991)National Science Foundation, US-Eastern Europe Cooperative Science Program (1992)National Science Foundation, Conference Support Grant (1993)National Institutes of Health, Conference Support Grant (1993)National Science Foundation, Academic Research Infrastructure (1993)National Research Council, CAST program (1993)International Science Foundation Travel Grant Program (1993)National Institutes of Health (1993)National Institutes of Health (1994)U.S. Department of Education, Graduate Assistance in Areas of National Need (1994)NSF, REU Program (1995)National Research Council, CAST program (1996)CRDF, (1996)National Science Foundation (1996)U.S. Department of Education, Graduate Assistance in Areas of National Need (1996)National Institutes of Health (1997)Southern Illinois University Research Projects (1997)Southern Illinois University Summer Research Fellowship (1997)National Science Foundation (1997)Petroleum Research Fund - American Chemical Society (1997)National Research Council, COBASE program (1998)Multidisciplinary University Research Initiative, Office of Naval Research (1998)U.S. Department of Education, Graduate Assistance in Areas of National Need (1999)Civilian Research and Development Foundation (1999)National Science Foundation (2000)Space Power Technology Division of NASA (2000)National Science Foundation (2002) [PI: Kar, Co-PI: Scheiner]Beckman Foundation Scholars Program (2002)National Institutes of Health (2002)Binational Science Foundation (2002) Proton transfer reactions in the solute-solvent interaction domain, $50,000 (Co-PI with M. Gutman)


National Science Foundation (2002) Porphyrin-Metal Interactions, $519,570National Institutes of Health (2003) Determination of hydrogen-bond energy in biomolecules, $1,100,000National Institutes of Health (2003) CH--O Hydrogen BondsNSF (2008) Spectroscopic Markers of CH--O H-bonds, $490,000NIH (2009) Reactions between Proteins and Free Radicals, $1,400,000NSF-ICC (2009) Pre-ApplicationNSF (2009) Toward a Comprehensive Understanding of Radical H-bonds, $519,000NSF-ICC (2010) International Collaboration in Chemistry: CH--O H-bonds as Structural Elements for Synthesis and Catalysis, $508,727NSF (2010) Molecular Interactions Involving Second and Third-Row Atoms, $510,673

Research Grants Received: ($4.2 M in external funds)Research Corporation ($5,400), March, 1979Southern Illinois University Research Projects, 1980-82National Institutes of Health, General Medical Sciences ($156,000 direct costs), 1981-84NIH Research Career Development Award ($173,000), 1982-87Southern Illinois University Research Projects, 1982-84National Institutes of Health, General Medical Sciences ($423,000 direct costs), 1984-89Harris Corporation ($64,640 direct costs), September, 1984National Institutes of Health Supplement, 1985 (award declined)National Science Foundation (1986) [Supercomputer Allocation: 25 hours]National Science Foundation (1987) [Supercomputer Allocation: 50 hours]National Institutes of Health, General Medical Sciences ($230,500 direct costs), 1987-90San Diego Supercomputer Center (1987) [Supercomputer Allocation: 30 hours]National Center for Supercomputer Applications (1988) [Allocation: 48 hours]San Diego Supercomputer Center (1988) [Allocation: 180 hours]National Center for Supercomputer Applications (1988) [Allocation: 100 hours]National Institutes of Health, General Medical Sciences ($529,000 direct costs), 1989-94IBM, 300 CPU hours on 3090-200VF, September, 1989National Institutes of Health, General Medical Sciences ($486,000 direct costs), 1990-95National Science Foundation (1990) [award declined]National Science Foundation ($121,000 total costs), 1992 - 1995National Research Council, CAST program ($11,100) 1993-4National Science Foundation, Conference Support Grant (1993), $3,000National Institutes of Health, Conference Support Grant (1993), $5,000International Science Foundation Travel Grant Program (1993), $900National Science Foundation, Academic Research Infrastructure (1993) $734,000National Research Council, CAST program (1996), $21,000Southern Illinois University Summer Research Fellowship (1997), one month summer salaryNational Institutes of Health, General Medical Sciences ($488,000 direct costs), 1998-2002National Research Council, COBASE program ($13,000 direct costs), 1999-2000Multidisciplinary University Research Initiative, Army Research Office ($238,000 direct costs)

1999-2004Binational Science Foundation, Proton transfer reactions in the solute-solvent interaction domain,

$50,000 (Co-PI with M. Gutman) 2003-2007


IUPAC, Categorizing hydrogen bonding and other intermolecular interactions ($14,000 direct costs) 2004-06

National Science Foundation, ICC Program, CH∙∙O H-Bonds as Structural Elements for Synthesis and Catalysis ($450,000 total), 2010-2013


A. Invited Chapters in Professional Books

1. S. Scheiner"Molecular Orbital Treatment of Hydrogen Bonded Systems" in "Aggregation Processes in Solution", Stud. Phys. Theor. Chem., 26, Eds. E. Wyn-Jones, J. Gormally, Elsevier Scientific Publishing Co., Amsterdam, 1983, pp. 462-508.

2. S. Scheiner"Quantum Chemical Approach to Study the Mechanisms of Proton Translocation across Membranes through Protein Molecules" in Structure and Properties of Cell Membranes, Vol. III, Ed. G. H. Benga, CRC Press, Boca Raton, FL, 1985, pp. 1-19.

3. S. Scheiner"Theoretical Calculation of Energetics of Proton Translocation through Membranes" in Methods in Enzymology, Vol. 127, Ed. L. Packer, Academic Press, New York, 1986, pp. 456-465.

4. S. Scheiner"Calculating the Properties of Hydrogen Bonds by Ab Initio Methods" in Reviews in Computational Chemistry, Eds. D. Boyd and K. Lipkowitz, VCH Publishers, New York, 1991, pp. 165-218.

5. S. Scheiner"Ab Initio Studies of Hydrogen Bonding" in Theoretical Models of Chemical Bonding, Ed. Z. B. Maksic, Springer-Verlag, Berlin, Part 4, 1991, pp. 171-227.

6. J.F. Liebman, M.J. Romm. M. Meot-Ner, S.M. Cybulski and S. Scheiner, "Isotropy of Ion Interactions: NH4

+ vs K+" in Fundamentals of Gas Phase Ion Chemistry (Ed. K. R. Jennings, NATO ASI, Series C, Vol. 347, Kluwer Academic Publishers, Dordrecht, 1991), p. 148.

7. S. Scheiner"Extraction of the Principles of Proton Transfers by Ab Initio Methods" in NATO Workshop on Proton Transfers in Hydrogen Bonded Systems, Ed. T. Bountis, Plenum, New York (1992) pp. 29-47.

8. M. Remko, S. Scheiner, P.T. Van Duijnen“Ab Initio Investigations of Interactions between Models of Local Anesthetics and Polar Groups of Membranes, in QSAR in Design of Bioactive Compounds” J. R. Prous Science Publishers, 1992, pp. 83-95.

9. S. Scheiner"Geometric Requirements of Proton Transfers" in Advances in Biophysical Chemistry, Vol. 3, Ed. C. A. Bush, JAI Press, Greenwich Connecticut, 1993, pp. 119-159.

10. S. Scheiner


"Comparison of Lithium and Hydrogen Bonds" in Lithium Chemistry: A Theoretical and Experimental Overview, Eds. A.M. Sapse and P.v.R. Schleyer, Wiley, New York, NY 1995, pp. 67-87.

11. S. ScheinerContributor to MacMillan Encyclopedia of Chemistry, Ed. J. J. Lagowski, MacMillan, New York (in press)

12. S. Scheiner"Ab Initio Studies of Hydrogen Bonds. The Water Dimer Paradigm" in Annual Reviews in Physical Chemistry, Vol. 45, Ed. H. L. Strauss, Annual Reviews, Palo Alto, California 1994 23-56.

13. S. Scheiner and X. Duan"Search for Analytical Functions to Simulate Proton Transfers in Hydrogen Bonds", in Modeling the Hydrogen Bond, D. A. Smith, Ed., ACS Books, 1994, pp. 125-138.

14. S. Scheiner"Fundamental Features of Hydrogen Bonds" in Pauling’s Legacy - Modern Modelling of the Chemical Bond, Theoretical and Computational Chemistry, Vol. 6, Eds. Z.B. Maksic, W.J. Orville-Thomas, Elsevier, Amsterdam, 1999, pp. 571-591.

15. S. Scheiner"Proton Transfers in Biological Systems" in Computational Molecular Biology, Theoretical and Computational Chemistry, Vol. 8, Ed. J. Leszczynski, Elsevier, 1999, pp. 35-83.

16. S. Scheiner"CH···O Hydrogen Bonding" in Advances in Molecular Structure Research, Vol. 6, Eds. M. Hargittai, I. Hargittai, JAI Press, 2000, pp. 159-207.

17. S. Scheiner"Nonbonded Interactions" in Computational Medicinal Chemistry and Drug Discovery, Eds. P. Bultinck, H. De Winter, W. Langenaeker, J. P. Tollenaere, Marcel Dekker, (2004) pp. 235-257

18. S. Scheiner"The CH··O Hydrogen Bond. A Historical Account" in Theory and Applications of Computational Chemistry: The First 40 Years, Eds. C. E. Dykstra, G. Frenking, K. S. Kim, G. E. Scuseria, Elsevier, (2005) pp. 831-857

19. S. Scheiner“Contribution of CH··X Hydrogen Bonds to Biomolecular Structure” in Hydrogen Bonding – New Insights, Ed. S. J. Grabowski, Springer (2006) pp 263-292

20. S. Scheiner, “Solvation of Hydrogen Bonded Systems: CH··O, OH··O, and Cooperativity” in Solvation Effects on Molecules and Biomolecules. Computational Methods and Applications,


Springer Series: Challenges and Advances in Computational Chemistry and Physics, Vol. 6, Ed. S. Canuto (2008) Chap. 15, pp. 407-432

Books

1. S. Scheiner, Ed.Molecular Interactions. From van der Waals to Strongly Bound Complexes. Wiley Press, 1997.

2. S. ScheinerHydrogen Bonding. A Theoretical Perspective, Oxford University Press, 1997.

Published Abstracts

1. Influence of Intramolecular Hydrogen Bonding on the Nitrogen Lone Electron Pair of OxymorphoneS. Scheiner and V. M. KolbInt. J. Quantum Chem. Quantum Biology Symp. No. 7, 433 (1980)

2. Molecular Orbital Studies of Proton Transfers in ProteinsS. ScheinerBiophys. J., 41, 112a (1983)

3. Comparison of Proton Transfers between Carbonyl and Hydroxyl Groups S. ScheinerBiophys. J., 45, 212a (1984)

4. Control of Protonation States of Groups in Proteins by Adjustment of H-bond GeometryS. ScheinerBiophys. J., 47, 95a (1985)

5. Quantum Mechanical Studies of Proton Translocation in Biological SystemsS. ScheinerIn Proceedings of the Second US-Romanian Exchange Workshop on the Role of Water and Ions in Biological Membrane Function, J. Bioenergetics and Biomembranes, 17, 398 (1985).

6. Participation of the Carboxyl Group in Proton TransfersS. ScheinerBiophys. J., 49, 481a (1986)

7. Ab Initio Studies of Small H-Bonded ClustersS. ScheinerAbstracts, Division of Physical Chemistry, American Chemical Society, 198th National Meeting, September, 1989, 176.

8. Principles of Proton Transfer Reactions


S. ScheinerBiochem., 29, 2183 (1990)

D. Book Reviews

1. S. ScheinerTheoretical & Physical Principles of Organic Reactivity, by Addy ProssJ. Mol. Struct., Theochem 1997 389, 199-200.

2. S. ScheinerThe Nature of the Hydrogen Bond, by G. Gilli and P. Gilli, Oxford

Int. J. Quantum Chem. 2010 110, 2719-2720.


STEVE SCHEINERPAPERS PUBLISHED

1. Charge Relay System and Tetrahedral Intermediates in Acylation of Serine ProteinasesS. Scheiner, D. A. Kleier, and W. N. LipscombProc. Natl. Acad. Sci., USA, 1975 72, 2606-2610.

2. Catalytic Mechanism of Serine ProteinasesS. Scheiner and W. N. LipscombProc. Natl. Acad. Sci., USA, 1976 73, 432-436.

3. Nucleophilic Attack on Carbonyl Systems with Comments on Orbital SteeringS. Scheiner, W. N. Lipscomb, and D. A. KleierJ. Am. Chem. Soc., 1976 98, 4770-4777.

4. Comments on Orbital SteeringD. A. Kleier, S. Scheiner, and W. N. LipscombInt. J. Quantum Chem: Quantum Biology Symp. No. 3, 1976 161-169.

5. Hydrolysis of Peptides by Carboxypeptidase AS. Scheiner and W. N. LipscombJ. Am. Chem. Soc., 1977 99, 3466-3472.

6. Theoretical Studies of Environmental Effects on Protein Conformation: Flexibility of the Peptide BondS. Scheiner and C. W. KernJ. Am. Chem. Soc., 1977 99, 7042-7050.

7. Energies of Polypeptides: Theoretical Conformational Study of Polyglycine Using Quantum Mechanical PartitioningS. Scheiner and C. W. KernProc. Natl. Acad. Sci., USA, 1978 75, 2071-2075.

8. Quantum Mechanical Partitioning of the Energies of Polypeptides: Conformational Study of PolyglycineS. Scheiner and C. W. KernJ. Am. Chem. Soc., 1978 100, 7539-7548.

9. Theoretical Study of Proton Transfers between Base Pairs of DNAS. Scheiner and C. W. KernChem. Phys. Letters, 1978 57, 331-333.

10. Molecular Orbital Study of Multiply Hydrogen Bonded Systems: Formic Acid Dimer and DNA Base PairsS. Scheiner and C. W. KernJ. Am. Chem. Soc., 1979 101, 4081-4085.


11. Internal Rotations in Aliphatic Molecules: n-Butane and 2,2,3,3-TetrafluorobutaneS. ScheinerJ. Am. Chem. Soc., 1980 102, 3723-3728.

12. Molecular Orbital Treatments of Hydrogen Bonded Systems. 2. Dimers of Water and HCNS. ScheinerTheor. Chim. Acta, 1980 57, 71-80.

13. Proton Transfer Potentials in Hydrogen-Bonded Systems. (H5O2)+S. ScheinerInt. J. Quantum Chem., Quantum Biol. Symp. No. 7, 1980 199-206.

14. Influence of Intramolecular Hydrogen Bonding on the Electronic Structure of OxymorphoneS. Scheiner and V. M. KolbProc. Natl. Acad. Sci., USA, 1980 77, 5602-5605.

15. Proton Transfers in Hydrogen Bonded Systems. Cationic Oligomers of WaterS. ScheinerJ. Am. Chem. Soc., 1981 103, 315-320.

16. Quantum Chemical Studies of Proton Transport in BiomembranesS. ScheinerAnn. N. Y. Acad. Sci., 1981 367, 493-509.

17. Proton Transfers in Hydrogen Bonded Systems. 2. Electron Correlation Effects in (N2H7)+S. Scheiner and L. B. HardingJ. Am. Chem. Soc., 1981 103, 2169-2173.

18. Proton Transfers in Hydrogen Bonded Systems. 3. Electron Correlation Effects in (H3NHOH)+S. Scheiner and L. B. HardingChem. Phys. Letters, 1981 79, 39-43.

19. Proton Transfers in Hydrogen Bonded Systems. 5. Analysis of Electronic Redistributions in (N2H7)+S. ScheinerInt. J. Quantum Chem., Issue S8, 1981, 20, 221-229.

20. Proton Transfers in Hydrogen Bonded Systems. 6. Electronic Redistributions in (N2H7)+ and (O2H5)+S. ScheinerJ. Chem. Phys., 1981 75, 5791-5801.


21. Proton Transfers in Hydrogen Bonded Systems. 4. Cationic Dimers of NH3 and OH2

S. ScheinerJ. Phys. Chem., 1982 86, 376-382.

22. Comparison of Proton Transfers in Cationic Heterodimers and Homodimers of NH3 and OH2

S. ScheinerJ. Chem. Phys., 1982 77, 4039-4050.

23. Møller-Plesset Treatment of Electron Correlation in (HOHOH)-M. M. Szczesniak and S. ScheinerJ. Chem. Phys., 1982 77, 4586-4593.

24. Basis Set Dependence of Protonation Reactions of NH3, OH2, and SH2

S. ScheinerChem. Phys. Lett., 1982 93, 540-544.

25. Role of d Functions in Ab Initio Calculation of the Equilibrium Structure of H2S-HFS. ScheinerJ. Chem. Phys., 1983 78, 599-600.

26. Ab Initio Study of Proton Transfers Including Effects of Electron Correlation S. Scheiner, M. M. Szczesniak and L. D. BighamInt. J. Quantum Chem., 1983 23, 739-751.

27. Energetics and Electronic Rearrangements of Proton Transfer in (H3NHOH2)+S. ScheinerInt. J. Quantum Chem., 1983 23, 753-764).

28. Hydrogen Bonding of the Carbonyl Groups of Uridine NucleosidesS. ScheinerBiopolymers, 1983 22, 731-745.

29. Molecular Orbital Study of Proton Transfer in (H3NHOH2)+S. Scheiner and L. B. HardingJ. Phys. Chem., 1983 87, 1145-1153.

30. Ab Initio Molecular Orbital Estimates of Charge Partitioning between Bjerrum and Ionic Defects in IceS. Scheiner and J. F. NagleJ. Phys. Chem., 1983 87, 4267-4272.

31. Angular Dependence of the Interaction between the N-Lone Pair of Amines and a Proton: Relevance to Drug-Receptor SystemsV. M. Kolb and S. Scheiner


J. Pharm. Sci., 1984 73, 389-392.

32. Interactions between Aromatic Systems: Dimers of Benzene and s-TetrazineJ. B. Pawliszyn, M. M. Szczesniak and S. ScheinerJ. Phys. Chem., 1984 88, 1726-1730.

33. Studies of Dispersion Energy in Hydrogen-Bonded Systems. H2O-HOH,H2O-HF, H3N-HF, HF-HFM. M. Szczesniak and S. ScheinerJ. Chem. Phys., 1984 80, 1535-1542.

34. Proton Transfers between First and Second-Row Atoms: (H2OHSH2)+ and (H3NHSH2)+S. ScheinerJ. Chem. Phys., 1984 80, 1982-1987

35. Improvement of Polarized Double-Zeta Basis Sets for Molecular Interactions. Complexes of NH3, OH2 and FH with H+ and Li+Z. Latajka and S. ScheinerChem. Phys. Lett., 1984 105, 435-439.

36. New Insights in the Clastic Binding Hypothesis for Opiate-Receptor Interactions. II. Proton-Transfer MechanismV. M. Kolb and S. ScheinerJ. Pharm. Sci., 1984 73, 719-723.

37. Effects of Basis Set and Electron Correlation on the Calculated Properties of the Ammonia DimerZ. Latajka and S. ScheinerJ. Chem. Phys., 1984 81, 407-409.

38. Theoretical Study of Internal Rotation in PerfluorobutadieneT. Choudhury and S. ScheinerJ. Mol. Struct., Theochem., 1984 18, 373-379.

39. Ab Initio Study of FH-PH3 and ClH-PH3 including the Effects of Electron CorrelationZ. Latajka and S. ScheinerJ. Chem. Phys., 1984 81, 2713-2716.

40. Effects of Molecular Charge and Methyl Substitution on Proton Transfers between Oxygen AtomsE. A. Hillenbrand and S. ScheinerJ. Am. Chem. Soc., 1984 106, 6266-6273.

41. Ab Initio Comparison of H-bonds and Li-bonds: Complexes of LiF, LiCl, HF, and HCl with NH3

Z. Latajka and S. Scheiner


J. Chem. Phys., 1984 81, 4014-4017

42. Theoretical Study of H2O-HF and H2O-HCl: Comparison with ExperimentM. M. Szczesniak, S. Scheiner and Y. BouteillerJ. Chem. Phys., 1984 81, 5024-5030

43. Interactions Involving Aromatic Systems: Benzene + AcetyleneS. Scheiner and M. M. SzczesniakInt. J. Quantum Chem., 1984 26, Issue S11, 201-208 .

44. Effects of External Ions on the Energetics of Proton Transfers across Hydrogen BondsS. Scheiner, P. Redfern and M. M. SzczesniakJ. Phys. Chem., 1985 89, 262-266.

45. Interactions between Benzene and DNA Bases. A Model of Intercalation.S. Scheiner and M. M. SzczesniakIn 'Molecular Basis of Cancer, Part B: Macromolecular Recognition, Chemotherapy, and Immunology", Ed. R. Rein, Alan R. Liss, Inc., New York, 1985, pp. 53-63.

46. Analysis of Proton Translocation through Hydrogen-Bonded Chains using Molecular Orbital MethodsS. Scheiner and E. HillenbrandIn "Water and Ions in Biological Systems", Eds. A. Pullman, V. Vasilescu & L. Packer, Plenum, New York, 1985, pp. 571-584.

47. Comparison of Proton Transfers between First and Second Row Atoms: (H2SHSH2)+ and (H2OHOH2)+

L. Bigham and S. ScheinerJ. Chem. Phys., 1985 82, 3316-3321.

48. Effects of External Ions on the Dynamics of Proton Transfer in a Hydrogen BondM. M. Szczesniak and S. ScheinerJ. Phys. Chem., 1985 89, 1835-1840.

49. Modification of pK Values Caused by Change in H-Bond GeometryS. Scheiner and E. A. HillenbrandProc. Natl. Acad. Sci., USA, 1985 82, 2741-2745.

50. Influence of Basis Set on the Calculated Properties of (H3N-HCl)Z. Latajka and S. ScheinerJ. Chem. Phys., 1985 82, 4131-4134.

51. Effects of Alkylation upon the Proton Affinities of Nitrogen and Oxygen BasesP. Redfern and S. ScheinerJ. Comput. Chem., 1985 6, 168-172.


52. Comparison between Proton Transfers involving Carbonyl and Hydroxyl OxygensS. Scheiner and E. A. HillenbrandJ. Phys. Chem., 1985 89, 3053-3060.

53. Contribution of Dispersion to the Properties of H2S--HF and H2S--HClM. M. Szczesniak and S. ScheinerJ. Chem. Phys., 1985 83, 1778-1783

54. Theoretical Studies of Proton TransfersS. ScheinerAcc. Chem. Res., 1985 18, 174-180.

55. Role of Polarization Functions in Cation Binding. H3N-Li+ and H2O-Li+Z. Latajka and S. ScheinerChem. Phys., 1985 98, 59-70.

56. Analysis of the Principles Governing Proton Transfer Reactions. Comparison of the Imine and Amine GroupsE. A. Hillenbrand and S. ScheinerJ. Am. Chem. Soc., 1985 107, 7690-7696.

57. The Potential Energy Surface of (NH3)2

Z. Latajka and S. ScheinerJ. Chem. Phys., 1986 84, 341-347.

58. Contribution of Dispersion to the Properties of H-Bonded Systems. Complexes of HF and HCl with NH3, PH3, H2O, and H2SS. Scheiner, M. M. Szczesniak and Z. LatajkaJ. Mol. Struct., Theochem, 1986 135, 179-188.

59. Energetics of Proton Transfer between Carbon Atoms. (H3CH--CH3)-Z. Latajka and S. ScheinerInt. J. Quantum Chem., 1986 29, 285-292.

60. Factors Influencing Proton Positions in BiomoleculesS. Scheiner, P. Redfern and E. A. HillenbrandInt. J. Quantum Chem., 1986 29, 817-827.

61. The Basis Set Dependence of Structures and Energies of Various States of CyclodisiloxaneR. Brenstein and S. ScheinerInt. J. Quantum Chem., 1986 29, 1191-1208.

62. Correction of the Basis Set Superposition Error in SCF and MP2 Interaction Energies. The Water DimerM. M. Szczesniak and S. Scheiner


J. Chem. Phys., 1986 84, 6328-6335.

63. Quantum Mechanical Test of Marcus Theory. Effects of Alkylation upon Proton TransferS. Scheiner and P. RedfernJ. Phys. Chem., 1986 90, 2969-2974.

64. Ab Initio Study of Structure and Cooperativity in H3N-HF-HF and H3P-HF-HFI. J . Kurnig, M. M. Szczesniak and S. ScheinerJ. Phys. Chem., 1986 90, 4253-4258.

65. Effect of Secondary Basis Set Superposition Error upon Calculated Vibrational IntensitiesM. M. Szczesniak and S. ScheinerChem. Phys. Letters, 1986 131, 230-236.

66. Additivity of the Effects of External Ions and Dipoles upon the Energetics of Proton TransferI. J. Kurnig and S. ScheinerInt. J. Quantum Chem., Quantum Biology Symposium 13, 1986 71-79.

67. Analysis of the Principles Governing Proton-Transfer Reactions. Carboxyl GroupE. A. Hillenbrand and S. ScheinerJ. Am. Chem. Soc., 1986 108, 7178-7186.

68. Kinetics of Proton Transfer in (H3CH··CH3)-S. Scheiner and Z. LatajkaJ. Phys. Chem., 1987 91, 724-730.

69. The Proton Position in Hydrogen Halide - Amine Complexes. BrH-NH3 and BrH-NH2CH3

Z. Latajka, S. Scheiner and H. RatajczakChem. Phys. Lett., 1987 135, 367-372; Err. 1987 138, 384.

70. Basis Sets for Molecular Interactions. 1. Construction and Tests on (HF)2 and (H2O)2

Z. Latajka and S. ScheinerJ. Comput. Chem., 1987 8, 663-673.

71. Basis Sets for Molecular Interactions. 2. Application to H3N-HF, H3N-HOH, H2O-HF, (NH3)2, and H3CH-OH2

Z. Latajka and S. ScheinerJ. Comput. Chem., 1987 8, 674-682.

72. Hydrogen Bonding and Proton Transfers Involving Triply Bonded Atoms. HCN and HCCHS. Cybulski and S. ScheinerJ. Am. Chem. Soc., 1987 109, 4199-4206.


73. Primary and Secondary Basis Set Superposition Error at the SCF and MP2 Levels.H3N--Li+ and H2O--Li+Z. Latajka and S. ScheinerJ. Chem. Phys., 1987 87, 1194-1204.

74. Vibrational Frequencies and Intensities of H-Bonded Systems. 1:1 and 1:2 Complexes of NH3 and PH3 with HFI. J. Kurnig, M. M. Szczesniak and S. ScheinerJ. Chem. Phys., 1987 87, 2214-2224.

75. Three Dimensional Spatial Characteristics of Primary and Secondary Basis Set Superposition ErrorZ. Latajka and S. ScheinerChem. Phys. Lett., 1987 140, 338-343.

76. Structure, Energetics, and Vibrational Spectrum of H2O..HClZ. Latajka and S. ScheinerJ. Chem. Phys., 1987 87, 5928-5936.

77. Ab Initio Investigation of the Structure of Hydrogen Halide - Amine Complexes in the Gas Phase and in a Polarizable MediumI. J. Kurnig and S. ScheinerInt. J. Quantum Chem., 1987, 32, Issue S14, 47-56.

78. Theoretical Vibrational Study of the FX..O(CH3)2 Hydrogen-Bonded ComplexY. Bouteiller, C. Mijoule, M. M. Szczesniak and S. ScheinerJ. Chem. Phys., 1988 88, 4861-4866.

79. Ab Initio Investigation of Interactions between Local Anesthetics and Receptor. Complexes Involving Amine, Phosphate, Amide, Na+, K+, Ca2+ and Cl-M. Remko and S. ScheinerJ. Pharm. Sci., 1988 77, 304-308.

80. Is CN- Significantly Anisotropic? Comparison of CN- vs. Cl-: Clustering with HCN and Condensed Phase ThermochemistryM. Meot-Ner, S. M. Cybulski, S. Scheiner and J. F. LiebmanJ. Phys. Chem., 1988 92, 2738-2745.

81. Structure, Energetics, and Vibrational Spectra of H-Bonded Systems. Dimers and Trimers of HF and HClZ. Latajka and S. ScheinerChem. Phys., 1988 122, 413-430.

82. Vibrational Frequencies and Intensities of H-bonded and Li-bonded Complexes. H3N..HCl and H3N..LiClM. M. Szczesniak, I. J. Kurnig and S. Scheiner


J. Chem. Phys., 1988 89, 3131-3138.

83. Effects of Electron Correlation upon Molecular Interactions. Correction of the Electrostatic Interaction between DNA BasesM. M. Szczesniak, S. Scheiner and P. HobzaJ. Mol. Struct., Theochem, 1988 179, 177-184.

84. Accurate Evaluation of SCF and MP2 Components of Interaction Energies. Complexes of HF, OH2 and NH3 with Li+M. M. Szczesniak and S. ScheinerColl. Czech. Chem. Commun., 1988 53, 2214-2229.

85. Relationship between the Angular Characteristics of a H-bond and the Energetics of Proton Transfer Occurring WithinS. ScheinerJ. Mol. Struct., 1988 177, 79-91.

86. The Geometry and Internal Rotational Barrier of Carbamic Acid and Several DerivativesM. Remko and S. ScheinerJ. Mol. Struct., Theochem, 1988 180, 175-188.

87. Effects of External Ions upon Proton Transfer Reactions. H-Bonded Systems Containing HCOOHS. Scheiner and T. DasInt. J. Quantum Chem., 1988 34, Issue S15, 137-147.

88. Ab Initio Investigation of Hydrogen Bonding by Carbamates. Complexes including N-methyl methylcarbamate, N-phenyl methylcarbamate, dimethyl ether, and methyl acetateM. Remko and S. ScheinerJ. Mol. Struct., Theochem, 1988 181, 19-24.

89. Hydrogen Bonding and Proton Transfers Involving the Carboxylate GroupS. M. Cybulski and S. ScheinerJ. Am. Chem. Soc., 1989 111, 23-31.

90. Factors Contributing to Distortion Energies of Bent H-Bonds. Implications for Proton Transfer PotentialsS. M. Cybulski and S. ScheinerJ. Phys. Chem., 1989 93, 6565-6574.

91. The Potential Energy Surface and Equilibrium Geometry of Ar··PH3

Z. Latajka and S. ScheinerJ. Mol. Struct., 1989 198, 205-213.

92. Dissection of Basis Set Superposition Error at SCF and Correlated Levels. HF Dimer


Z. Latajka and S. ScheinerJ. Mol. Struct., Theochem, 1989 199, 9-22.

93. Structure and Energetics of Weakly Bound Complexes. Systems Incorporating NH3 and PH3

S. ScheinerJ. Mol. Struct. 1989 200, 117-129.

94. Nonadditive effects in HF and HCl trimers.G. Chalasinski, S. M. Cybulski, M. M. Szczesniak, S. ScheinerJ. Chem. Phys. 1989 91, 7048-7056.

95. Analysis of the Potential Energy Surface of Ar...NH3

G. Chalasinski, S. M. Cybulski, M. M. Szczesniak and S. ScheinerJ. Chem. Phys. 1989 91, 7809-7817.

96. Ab Initio Studies of the Structure, Energetics, and Vibrational Spectra of Hydrogen-Bonded SystemsS. ScheinerJ. Mol. Struct., Theochem, 1989 202, 177-192.

97. Perturbations of Proton Transfer Potentials Caused by Polar MoleculesS. Scheiner, R. Wang, L. WangInt. J. Quantum Chem., Quantum Biology Symposium 16, 1989 211-217.

98. Structure, Energetics, and Vibrational Spectrum of H3N..HOHZ. Latajka and S. ScheinerJ. Phys. Chem. 1990 94, 217-221.

99. Ab Initio Investigations of the Hydrolysis of the Carbamate BondM. Remko and S. ScheinerJ. Mol. Struct., (Theochem) 1990 204, 331-335.

100. Comparison of Morokuma and Perturbation Theory Approaches to Decomposition of Molecular Interaction Energy. (NH4)+...NH3

S. M. Cybulski, S. ScheinerChem. Phys. Lett. 1990 166, 57-64.

101. Potential Energy Surface for Dispersion Interaction in (H2O)2 and (HF)2

M. M. Szczesniak, R. J. Brenstein, S. M. Cybulski, S. ScheinerJ. Phys. Chem. 1990 94, 1781-1788.

102. Factors Contributing to Distortion Energies of Bent H-Bonds. 2. Imine, Carbonyl, Carboxyl and Carboxylate GroupsS. M. Cybulski and S. ScheinerJ. Phys. Chem., 1990 94, 6106-6116.


103. Intermolecular Potential of the Methane Dimer and TrimerM. M. Szczesniak, G. Chalasinski, S. M. Cybulski, and S. ScheinerJ. Chem. Phys. 1990 93, 4243-4253.

104. Correlation between Interaction Energy and Shift of the Carbonyl Stretching FrequencyZ. Latajka, S. ScheinerChem. Phys. Lett. 1990 174, 179-184.

105. Isotropy in Ionic Interactions. 2. How Spherical is the Ammonium Ion? Comparison of the Gas-Phase Clustering Energies and Condensed-Phase Thermochemistry of K+ and NH4

+J. F. Liebman, M. J. Romm, M. Meot-Ner, S. M. Cybulski, S. ScheinerJ. Phys. Chem. 1991 95, 1112-1119.

106. Ab Initio Study of the Intermolecular Potential of Ar--H2OG. Chalasinski, M. M. Szczesniak, S. ScheinerJ. Chem. Phys. 1991 94, 2807-2816.

107. Theoretical Vibrational Study of FX··NH3 (X=H,D,Li) ComplexesY. Bouteiller, Z. Latajka, H. Ratajczak, S. ScheinerJ. Chem. Phys. 1991 94, 2956-2960.

108. Ab Initio Study of Intermolecular Potential of H2O TrimerG. Chalasinski, M. M. Szczesniak, P. Cieplak, S. ScheinerJ. Chem. Phys. 1991 94, 2873-2883.

109. Ab Initio Investigation of Interactions between Models of Membrane-Active Compounds and Polar Groups of Membranes: Complexes involving Amine, Ether, Amide, Phosphate, and CarboxylateM. Remko, S. ScheinerJ. Pharm. Sci. 1991 80, 328-332.

110. Correlated Proton Transfer Potentials. (HO-H-OH)- and (H2O-H-OH2)+Z. Latajka, S. ScheinerJ. Mol. Struct., Theochem 1991 234, 373-385.

111. Effect of Intermolecular Orientation upon Proton Transfer within a Polarizable MediumS. Scheiner, X. DuanBiophys. J. 1991 60, 874-883.

112. AM1 and Ab Initio Studies of Aminomethylphosphonic AcidZ. Latajka, H. Ratajczak, S. Scheiner, J. BaryckiJ. Mol. Struct., Theochem 1991 235, 417-422.

113. Ab Initio Studies of Hydrogen-Bonded Complexes between Uracil and HClZ. Latajka, H. Ratajczak, Th. Zeegers-Huyskens, S. Scheiner


J. Mol. Struct., Theochem 1991 235, 409-415.

114. Effect of Proton Transfer on Neighboring Hydrogen Bond StrengthS. Scheiner, W. O. YuInt. J. Quantum Chem., 1991 40, Issue S18, 37-48.

115. Deprotonation Energies of Ground and Excited States of HCNV. Marudarajan, S. ScheinerChem. Phys. Lett. 1991 186, 356-362.

116. Deprotonation Energy and Charge Redistribution in Excited States of AcetyleneV. Marudarajan, S. ScheinerJ. Phys. Chem. 1991 95, 10280-10284.

117. On the Underlying Source of Energetics of Bending of Hydrogen BondsS. ScheinerJ. Mol. Struct., Theochem 1992 256, 1-16.

118. Effect of Bond Multiplicity upon Hydrogen Bonding and Proton Transfers. Double Bonded AtomsS. Scheiner, L. WangJ. Am. Chem. Soc. 1992 114, 3650-3655.

119. Energetics, Proton Transfer Rates, and Kinetic Isotope Effects in Bent Hydrogen BondsX. Duan, S. ScheinerJ. Am. Chem. Soc. 1992 114, 5849-5856.

120. Analytic Functions Fit to Proton Transfer PotentialsX. Duan, S. ScheinerJ. Mol. Struct. 1992 270, 173-185.

121. Basis Set Superposition Error in Proton Transfer PotentialsZ. Latajka, S. Scheiner, G. ChalasinskiChem. Phys. Lett. 1992 196, 384-389.

122. Fundamental Aspects of Lithium Ion TransferX. Duan, S. ScheinerJ. Phys. Chem. 1992 96, 7971-7975.

123. The Proton Position in Amine-HX (X=Br, I) ComplexesZ. Latajka, S. Scheiner, H. RatajczakChem. Phys. 1992 166, 85-96.

124. Modeling of Coupled Proton Transfers by Analytic FunctionsX. Duan, S. ScheinerInt. J. Quantum Chem. 1992 QBS19, 109-124.


125. Calculation of Barriers to Proton Transfer Using a Variety of Electron Correlation MethodsK. Luth, S. ScheinerInt. J. Quantum Chem. 1992 44, Issue S19, 817-835.

126. Calculation of Barriers to Proton Transfer Using Variations of Multi-Configuration Self-Consistent Field Methods. I. Combinations of OrbitalsK. Luth, S. ScheinerJ. Chem. Phys. 1992 97, 7507-7518.

127. Calculation of Barriers to Proton Transfer Using Variations of Multi-Configuration Self-Consistent Field Methods. II. Configuration InteractionK. Luth, S. ScheinerJ. Chem. Phys. 1992 97, 7519-7527.

128. Proton Transfer in the Ground and First Excited Triplet States of MalonaldehydeZ. Latajka, S. ScheinerJ. Phys. Chem. 1992 96, 9764-9767.

129. Proton-Donor Properties of Water and Ammonia in van der Waals Complexes with Rare Gas Atoms. Kr-H2O and Kr-NH3

G. Chalasinski, M.M. Szczesniak, S. ScheinerJ. Chem. Phys. 1992 97, 8181-8187.

130. Variational Transition State Theory Calculation of Proton Transfer Dynamics in (H3CH··CH3)-A. D. Isaacson, L. Wang, S. ScheinerJ. Phys. Chem. 1993 97, 1765-1769.

131. Hydrogen Bonding and Proton Transfers of the Amide GroupS. Scheiner, L. WangJ. Am. Chem. Soc. 1993 115, 1958-1963.

132. Ground and Excited State Intramolecular Proton Transfer in OCCNN RingX. Duan, S. ScheinerChem. Phys. Lett. 1993 204, 36-44.

133. Proton-Donor Properties of Water and Ammonia in van der Waals Complexes. Be-H2O and Be-NH3

G. Chalasinski, M.M. Szczesniak, S. ScheinerJ. Chem. Phys. 1993 98, 7020-7028.

134. Applicability of the Marcus Equation to Proton Transfer in Symmetric and Unsymmetric SystemsS. Scheiner, X. DuanJ. Mol. Struct., Theochem 1993 285, 27-32.


135. Behavior of Interaction Energy and Intramolecular Bond Stretch in Linear and Bifurcated Hydrogen BondsX. Duan, S. ScheinerInt. J. Quantum Chem 1993 48, Issue S20, 181-190.

136. Modeling Proton Transfer Potentials in Angularly Deformed Hydrogen BondsX. Duan, S. Scheiner, R. WangInt. J. Quantum Chem. 1993 48, Issue S20, 77-87.

137. Comparison of Ground and Triplet State Geometries of MalonaldehydeK. Luth, S. ScheinerInt. J. Quantum Chem. 1993 48, Issue S27, 419-429.

138. Relationship between Strength of Hydrogen Bond and Barrier to Proton TransferS. ScheinerJ. Mol. Struct., Theochem 1994 307, 65-71.

139. Molecular Modeling of the Antiarrhythmic - Receptor InteractionM. Remko, S. Scheiner, B. M. RodeJ. Mol. Struct. 1994 307, 35-46.

140. Variation of Atomic Charges during Proton Transfer in Hydrogen BondsJ. Florian, S. ScheinerJ. Comput. Chem. 1994 15, 553-560.

141. Excited State Energetics and Proton Transfer Barriers in MalonaldehydeK. Luth, S. ScheinerJ. Phys. Chem. 1994 98, 3582-3587.

142. Calculation of Deuterium Isotope Effects in Proton Transfer ReactionsS. ScheinerJ. Mol. Struct. 1994 321, 1-10.

143. The Ionic Hydrogen Bond. 5. Polydentate and Solvent-Bridged Structures. Complexing of the Proton and the Hydronium Ion by PolyethersM. Meot-Ner, L. W. Sieck, S. Scheiner, X. DuanJ. Am. Chem. Soc. 1994 116, 7848-7856.

144. Ab Initio Study of He(1S) + Cl2(X 1g, 3u) Potential Energy SurfacesG. Chalasinski, M. Gutowski, M. M. Szczesniak, J. Sadlej, S. ScheinerJ. Chem. Phys. 1994 101, 6800-6809.

145. Theoretical Study of Hydrogen Bonding and Proton Transfer in the Ground and Lowest Excited Singlet States of TropoloneM.V. Vener, S. Scheiner, N.D. Sokolov


J. Chem. Phys. 1994 101, 9755-9765.

146. Bent Hydrogen Bonds and Proton TransfersS. ScheinerAcc. Chem. Res. 1994 27, 402-408

147. Theoretical-Study On The Analytic-Functions Fitting To Proton-Transfer Potentials In Water-SystemR.S. Wang, Z.M. Su, S. ScheinerActa Chimica Sinica, 1994, 52, 1150-1154

148. Ab Initio Study of the Structure of Guanine-Cytosine Base Pair Conformers in Gas Phase and Polar SolventsJ. Florian, J. Leszczynski, S. ScheinerMol. Phys. 1995 84, 469-480.

149. Critical Assessment of Density Functional Methods for Study of Proton Transfer Processes. (FHF)-Z. Latajka, Y. Bouteiller, S. ScheinerChem. Phys. Lett. 1995 234, 159-164.

150. Proton and Lithium Ion Transfer between Two Water Molecules with an External Restraining ForceT. Kar, S. ScheinerJ. Am. Chem. Soc. 1995 117, 1344-1351.

151. Hydrogen Bonding and Proton Transfer in the Ground and Lowest Excited Singlet States of o-HydroxyacetophenoneM.V. Vener, S. ScheinerJ. Phys. Chem. 1995 99, 642-649.

152. Proton Transfer in Ground and Excited Electronic States of GlyoxalmonohydrazineK. Luth, S. ScheinerJ. Phys. Chem. 1995 99, 7352-7359.

153. Hardness Profiles of Some 1,2-Hydrogen Shift ReactionsT. Kar, S. ScheinerJ. Phys. Chem. 1995 99, 8121-8124.

154. Transfer of a Proton between N atoms in Excited Electronic States of 1,5-diaza-1,3-pentadieneC. Rovira, S. ScheinerJ. Phys. Chem. 1995 99, 9854-9861.

155. Site-Site Function and Successive Reaction Counterpoise Calculation of Basis Set Superposition Error for Proton Transfer


A. J. Abkowicz, Z. Latajka, S. Scheiner, G. ChalasinskiJ. Mol. Struct., Theochem 1995 342, 153-159.

156. The Nonexistence of Specially Stabilized Hydrogen Bonds in Enzymes S. Scheiner, T. KarJ. Am. Chem. Soc. 1995 117, 6970-6975.

157. Proton Transfer in H5O2+ and H3O2

- with an External Restraining ForceT. Kar, S. ScheinerInt. J. Quantum Chem 1995 56, Issue S29, 567-575.

158. Relative Stability of Hydrogen and Deuterium BondsS. Scheiner, M. CumaJ. Am. Chem. Soc. 1996 118 1511-1521.

159. Complexing of the Ammonium Ion by Polyethers. Comparative Complexing Thermochemistry of Ammonium, Hydronium and Alkali IonsM. Meot-Ner, L. W. Sieck, J. F. Liebman, S. ScheinerJ. Phys. Chem. 1996 100 6445-6450.

160. The Proton Transfer Properties of ImidazoleS. Scheiner, M. YiJ. Phys. Chem. 1996 100 9235-9241.

161. Influence of Electron Correlation Effects on Calculated Properties and Vibrational Spectra of FF...NH3 and FCl...NH3 charge transfer complexesZ. Latajka, S. Scheiner, Y. Bouteiller, H. RatajczakJ. Mol. Struct., 1996 376 343-351.

162. Characterization of Ground and Excited Electronic State Deprotonation Energies of Systems Containing Double Bonds using Natural Bond Orbital AnalysisJ. K. Badenhoop, S. ScheinerJ. Chem. Phys. 1996 105 4675-4691.

163 Proton Transfer between Phenol and Ammonia in Ground and Excited Electronic StatesM. Yi and S. ScheinerChem. Phys. Lett. 1996 262 567-572.

164. Three-Center Bond Index ProfilesT. Kar, S. ScheinerJ. Mol. Struct., Theochem 1996 370 45-49.

165. Structure, Energetics and Vibrational Spectra of Dimers, Trimers, and Tetramers of HX (X = Cl, Br, I)Z. Latajka and S. ScheinerChem. Phys. 1997 216 37-52.


166. BN-Naphthalene and Carbon-Containing Derivatives: An Ab Initio StudyT. Kar, D. E. Elmore, S. ScheinerJ. Mol. Struct., Theochem 1997 392 65-74.

167 Influence of Isotopic Substitution on Strength of Hydrogen Bonds of Common Organic GroupsM. Cuma and S. ScheinerJ. Phys. Org. Chem. 1997 10 383-395.

168. Excited State Intramolecular Proton Transfer in Anionic Analogues of MalonaldehydeS. Scheiner, T. Kar, M. CumaJ. Phys. Chem. A 1997 101 5901-5909.

169. Intermolecular MH...HF Bonding in Monohydride Mo and W ComplexesG. Orlova, S. ScheinerJ. Phys. Chem. A 1998 102 260-269.

170. Effect of Nonproximate Atomic Substitution on Excited State Intramolecular Proton TransferM. Cuma, C. Thompson, S. ScheinerJ. Comput. Chem. 1998 19 129-138.

171. Ab Initio Calculations of Hardness and Chemical Potential of Open Shell Systems Using SCF, MP2, and MP4 MethodsT. Kar, S. Scheiner, A.B. SannigrahiTheochem. 1998 427 79-85.

172. Intermolecular H...H Bonding and Proton Transfer in Semisandwich Re and Ru ComplexesG. Orlova, S. ScheinerJ. Phys. Chem. A 1998 102 4813-4818.

173. Hardness and Chemical Potential Profiles for Some Open Shell HAB HBA Type Reactions.Ab Initio and Density Functional StudyT. Kar, S. Scheiner, A.B. SannigrahiJ. Phys. Chem. A 1998 102 5967-5973.

174. Ionic Hydrogen Bonds in Bioenergetics. 3. Proton Transport in Membranes, Modeled by Ketone/Water ClustersM. Meot-Ner, S. Scheiner, W. O. YuJ. Am. Chem. Soc. 1998 120 6980-6990.

175. Competition between Rotamerization and Proton Transfer in o-HydroxybenzaldehydeM. Cuma, S. Scheiner, T. Kar


J. Am. Chem. Soc. 1998 120 10497-10503.

176. Inter- and Intramolecular Hydrogen Bonds with Transition Metal Atoms in Metallocenes of the Iron SubgroupG. Orlova, S. ScheinerOrganometallics 1998 17 4362-4367.

177. Structure, Stability, and Bonding of BC2N: An Ab Initio StudyT. Kar, M. Cuma, S. ScheinerJ. Phys. Chem. A 1998 102 10134-10141.

178. Activation and Cleavage of H-R Bonds through Intermolecular H...H Bonding upon Reaction of Proton Donors HR with 18-Electron Transition Metal HydridesG. Orlova, S. Scheiner, T. KarJ. Phys. Chem. A 1999 103 514-520.

179. Effect of Adjoining Aromatic Ring upon Excited State Proton Transfer. o-Hydroxybenzaldehyde.M. Cuma, S. Scheiner, T. KarTheochem. 1999 467 37-49.

180. Comparison of Methods for Calculating the Properties of Intramolecular Hydrogen Bonds.Excited State Proton TransferT. Kar, S. Scheiner, M. CumaJ. Chem. Phys. 1999 111 849-858.

181. Effects of Chemical Substitution upon Excited State Proton Transfer. Fluoroderivatives of SalicylaldimineM. Forés and S. ScheinerChem. Phys. 1999 246 65-74

182. Ionic Hydrogen Bond Effects on the Acidities, Basicities, Solvation, Solvent Bridging, and Self-Assembly of Carboxylic GroupsM. Meot-Ner, D. Elmore, S. ScheinerJ. Am. Chem. Soc. 1999 121 7625-7635

183. Fundamental Properties of the CH...O Interaction: Is It a True Hydrogen Bond?Y. Gu, T. Kar, S. ScheinerJ. Am. Chem. Soc. 1999 121 9411-9422

184. Does Thermochemical Mimicry Extend to Gibbs Energies? The Differences of K+ and NH4

+, and of Na+ and H3O+J.F. Liebman, S. ScheinerStruct. Chem. 1999 10 391-392

185. Calculation of Isotope Effects from First PrinciplesS. Scheiner


Biochim. Biophys. Acta 2000 1458 28-42

186. Evaluation of the H-Bonding Properties of CH...O Interactions Based upon NMR SpectraS. Scheiner, Y. Gu, T. KarJ. Mol. Struct. (Theochem) 2000 500 441-452

187. Theoretical Studies of Excited State Proton Transfer in Small Model Systems (Invited Feature Article)S. ScheinerJ. Phys. Chem. A 2000 104 5898-5909

188. Comparison of the CH...N and CH...O Interactions Involving Substituted AlkanesY. Gu, T. Kar, S. ScheinerJ. Mol. Struct. 2000 552 17-31

189. Structure, Stability and Bonding of (BC2N)n, n=2,3: An Ab Initio StudyT. Kar, M. Cuma, S. ScheinerJ. Mol. Struct. 2000 556 275-281

190. Strength of the CH···O Hydrogen Bond of Amino Acid ResiduesS. Scheiner, T. Kar, Y. GuJ. Biol. Chem. 2001 276 9832-9837

191. Electronic Structure and Bonding in Metal Phthalocyanines, Metal = Fe, Co, Ni, Cu, Zn, MgM.-S. Liao, S. ScheinerJ. Chem. Phys. 2001 114 9780-9791

192. Proton Conduction by a Chain of Water Molecules in Carbonic AnhydraseA. Isaev, S. ScheinerJ. Phys. Chem. B 2001 105 6420-6426

193. Boron-Nitrogen (BN) Substitution Patterns in C/BN Hybrid Fullerenes: C60-2x(BN)x (x=1-7)J. Pattanayak, T. Kar, S. ScheinerJ. Phys. Chem. 2001 105 8376-8384

194. Insertion of Lithium Ions into Carbon Nanotubes: An Ab Initio StudyT. Kar, J. Pattanayak, S. ScheinerJ. Phys. Chem. A 2001 105 10397-10403

195. Influence of Hybridization and Substitution upon the Properties of the CH··O Hydrogen BondS. Scheiner, S. J. Grabowski, T. KarJ. Phys. Chem. A 2001 105 10607-10612

196. Analytic Function Fit of Potential Energy of Proton Transfer in N2H7+


Rong-Shun Wang, Xiu-Mei Pan, Zhong-Min Su and Steve ScheinerHuaxue Xuebao 2001 59 2056-2062

197. Substituent Effects upon Protonation-Induced Red Shift of Phenyl-Pyridine CopolymersS. Scheiner, T. KarJ. Phys. Chem. B 2002 106 534-539

198. Electronic Structure and Bonding in Unligated and Ligated FeII PorphyrinsM.-S. Liao, S. ScheinerJ. Chem. Phys. 2002 116 3635-3645

199. Red versus Blue-Shifting Hydrogen Bonds: Are There Fundamental Distinctions?S. Scheiner, T. KarJ. Phys. Chem. A 2002 106 1784-1789.

200. Boron-Nitrogen (BN) Substitution of Fullerenes: C60 to C12B24N24 CBN ballJ. Pattanayak, T. Kar, S. ScheinerJ. Phys. Chem. A 2002 106 2970-2978

201. Electronic Structure and Bonding in Metal Porphyrins, Metal = Fe, Co, Ni, Cu, ZnM.-S. Liao, S. ScheinerJ. Chem. Phys. 2002 117 205-219

202. Acetylene as Potential Hydrogen-Bond Proton AcceptorS. Scheiner, S. J. GrabowskiJ. Mol. Struct. 2002 615 209-218

203. A Comparative Study of Metal-Porphyrins, -Porphyrazines, and -PhthalocyaninesM.-S. Liao, S. ScheinerJ. Comput. Chem. 2002 23 1391-1403

204. Comparison of Various Types of Hydrogen Bonds Involving Aromatic Amino AcidsS. Scheiner, T. Kar, J. PattanayakJ. Am. Chem. Soc. 2002 124 13257-13264

205. Relativistic Effects in Iron-, Ruthenium-, and Osmium PorphyrinsM.-S. Liao, S. ScheinerChem. Phys. 2002 285 195-206

206. Substituent Effects upon Protonation-Induced Red Shift of Phenyl-Pyridine CopolymersS. Scheiner, T. KarPolym. Prepr. (Am. Chem. Soc., Div. Polym. Chem.) 2002 43 50-51

207. Electronic Structure and Bonding in Metal Porphyrins and PhthalocyaninesS. Scheiner and M.-S. LiaoPolym. Prepr. (Am. Chem. Soc., Div. Polym. Chem.) 2002 43 96-97


208. -Substituted Copper Porphyrin Cations: A2u or A1u Radicals?M.-S. Liao, S. ScheinerChem. Phys. Lett. 2003 367 199-206

209. Performance Assessment of Density-Functional Methods for Study of Charge-Transfer ComplexesM.-S. Liao, Y. Lu, S. ScheinerJ. Comput. Chem. 2003 24 623-631

210. Comparison of BN and AlN Substitution on the Structure and Properties of C60 Fullerene J. Pattanayak, T. Kar, S. ScheinerJ. Phys. Chem. A 2003 107 4056-4065

211. A DFT/TDDFT Study of Group 4A Metal PorphyrinsM.-S. Liao, S. ScheinerMol. Phys. 2003 101 1227-1238

212. Comparison between Hydrogen and Dihydrogen Bonds among H3BNH3, H2BNH2, and NH3

T. Kar, S. ScheinerJ. Chem. Phys. 2003 119 1473-1482

213. Rules for BN-Substitution in BCN-Fullerenes. Separation of BN and C Domains T. Kar, J. Pattanayak, S. ScheinerJ. Phys. Chem. A 2003 107 8630-8637

214. DFT Calculations and Spectral Measurements of Charge-Transfer Complexes Formed by Aromatic Amines and Nitrogen Heterocycles with Tetracyanoethylene and with ChloranilM.-S. Liao, Y. Lu, V. D. Parker, S. ScheinerJ. Phys. Chem. A 2003 107 8939-8948

215. CH··F Hydrogen Bonds. Dimers of Fluoromethanes E. Kryachko, S. ScheinerJ. Phys. Chem. A 2004 108 2527-2535

216. Actinyls in Expanded Porphyrin. A Relativistic Density Functional Study M.-S. Liao, T. Kar, S. Scheiner

J. Phys. Chem. A 2004 108 3056-3063

217. Substitution Patterns in Mono BN-Fullerenes: Cn (n = 20, 24, 28, 32, 36 and 40)J. Pattanayak, T. Kar, S. ScheinerJ. Phys. Chem. A 2004 108 7681-7685

218. Comparison of Cooperativity in CH··O and OH··O Hydrogen Bonds T. Kar, S. Scheiner


J. Phys. Chem. A 2004 108 9161-9168

219. Effects of Peripheral Substituents and Axial Ligands on the Electronic Structure and Properties of Iron Phthalocyanine

M.-S. Liao, T. Kar, S. M. Gorun, S. ScheinerInorg. Chem. 2004 43 7151-7161

220. Effect of Solvent upon CH··O Hydrogen Bonds with Implications for Protein FoldingS. Scheiner, T. KarJ. Phys. Chem. B 2005 109 3681-3689

221. Stepwise Hydration of Ionized Aromatics. Energies and Structures of the Hydrated Benzene Cation, and the Mechanism of Deprotonation ReactionsY. Ibrahim, M. Meot-Ner, E. H. Alshraeh, M. S. El-Shall, S. ScheinerJ. Am. Chem. Soc. 2005 127 7053-7064

222. Theoretical Investigation of the Weakly Dihydrogen Bonded Complexes FArCCH··HBeX (X = H, F, Cl, Br)M. Solimannejad, S. ScheinerJ. Phys. Chem. A (Letter) 2005 109 6137-6139

223. Effects of Peripheral Substituents on the Electronic Structure and Properties of Unligated and Ligated Metal Phthalocyanines, Metal = Fe, Co, ZnM.-S. Liao, J. D. Watts, M.-J. Huang, S. M. Gorun, T. Kar, S. ScheinerJ. Chem. Theory Comp. 2005 1 1201-1210

224. Relative Strengths of NH··O and CH··O Hydrogen Bonds between Polypeptide Chain SegmentsS. ScheinerJ. Phys. Chem. B 2005 109 16132-16141

225. Theoretical Investigation of the Dihydrogen Bond Linking MH2 with HCCRgF (M=Zn,Cd; Rg=Ar,Kr)M. Solimannejad, S. ScheinerJ. Phys. Chem. A 2005 109 11933-11935.

226. Cooperativity of Conventional and Unconventional Hydrogen Bonds involving ImidazoleT. Kar, S. ScheinerInt. J. Quantum Chem. 2006 106 843-851

227. Stabilities and Properties of Complexes Pairing Hydroperoxyl Radical with MonohalomethanesM. Solimannejad, S. ScheinerJ. Phys. Chem. A 2006 110 5948-5951.

228. Weak Hydrogen Bonds in Complexes Pairing Monohalomethanes with Neutral Formic


Acid M. Solimannejad, S. ScheinerChem. Phys. Lett. 2006 424 1-6

229. Hydrogen Bonding of Radicals: Interaction of Dimethyl Ether with OOH, HOOH, and OOH-

M. Solimannejad, S. ScheinerChem. Phys. Lett. 2006 429 38-42

230. Contributions of NH··O and CH··O H-Bonds to the Stability of β-Sheets in Proteins S. ScheinerJ. Phys. Chem. B 2006 110 18670-18679

231. Theoretical Evidence for a NH··XC Blue Shifting Hydrogen Bond: Complexes Pairing Monohalomethanes with HNOM. Solimannejad, S. ScheinerJ. Phys. Chem. A 2007 111 4431-4435

232. Minimum Energy Pathways for Proton-Transfer between Adjacent Sites Exposed to Water R. Friedman, S. Fischer, E. Nachliel, S. Scheiner, M. GutmanJ. Phys. Chem. B 2007 111 6059-6070

233. The Strength with Which a Peptide Group Can Form a Hydrogen Bond Varies with the Internal Conformation of the Polypeptide ChainS. ScheinerJ. Phys. Chem. B 2007 111 11312-11317

234. Underlying Source of the Relation between Polypeptide Conformation and Strength of NH··O Hydrogen Bonds S. Scheiner, T. KarJ. Mol. Struct. 2007 844-845 166-172

235. Periodicity in Proton Conduction along a H-bonded Chain. Application to Biomolecules A. Isaev, T. Kar, S. Scheiner

Int. J. Quantum Chem. 2007 108 607-616

236. Analysis of Complexes Pairing Hydroperoxyl Radical with Peroxyformic AcidM. Solimannejad, S. Gh. Shirazi, S. ScheinerJ. Phys. Chem. A 2007 111 10717-10721

237. Bonding Rearrangements of Hydrogen Bonded Complexes involving AlkynesE. S. Kryachko, S. ScheinerJ. Phys. Chem. A 2008 112 1940-1945

238. Theoretical Investigation of the Mechanism of LiH + NH3 → LiNH2 + H2 T. Kar, S. Scheiner, L. Li


J. Mol. Struct. Theochem 2008 857 111-114

239. Complexes Pairing Hypohalous Acids with Nitrosyl Hydride. Blue Shift of a NH Bond that is Uninvolved in a H-bondM. Solimannejad, S. ScheinerJ. Phys. Chem. A 2008 112 4120-4124

240. Analysis of Catalytic Mechanism of Serine Proteases. Viability of Ring-Flip HypothesisS. ScheinerJ. Phys. Chem. B 2008 112 6837-6846

241. The Effect on Acidity of Size and Shape of Carboxylated Single-Wall Carbon Nanotubes. A DFT-SLDB StudyT.Kar, S. Scheiner, A.K. RoyChem. Phys. Lett. 2008 460 225-229

242. Structure and Properties of Perfluoroalkylated Phthalocyanines. A Theoretical StudyM.S. Liao, J. D. Watts, S. M. Gorun, S. Scheiner, M.-J. HuangJ. Theor. Comput. Chem. 2008 7 541-563

243. Spectroscopic and Structural Signature of the CH--O H-BondS. Scheiner, T. KarJ. Phys. Chem. A 2008 112 11854-11860

244. Complexes Pairing Aliphatic Amines with Hydroxyl and Hydroperoxyl Radicals: A Computational StudyM. Solimannejad, C. J. Neilsen, S. ScheinerChem. Phys. Lett. 2008 466 136-140

245. Noncovalent π-π Stacking and CH--π Interactions of Aromatics on the Surface of Single-Wall Carbon Nanotubes (SWNTs) - A MP2 StudyT. Kar, H. Bettinger, S. Scheiner, A. K. RoyJ. Phys. Chem. C 2008 112 20070-20075

246. Quantum Chemical Analysis of the Energetics of the anti- and gauche- Conformers of EthanolS. Scheiner, P.G. SeyboldStruct Chem 2009 20 43-48

247. The Heat Capacities and Standard Entropies of Corresponding Potassium and Ammonium Ion Species: Is There a Constant Difference?H.D.B Jenkins, J.F. Liebman, M. Ponkivar, S. ScheinerStruct Chem 2009 20 31-35

248. Nature of Interactions in Open-Shell Complexes Pairing H2X with HXX, X=S,OM. Solimannejad, S. Scheiner


Mol. Phys. 2009 107 713-719

249. Identification of Spectroscopic Patterns of CH--O H-Bonds in DipeptidesS. ScheinerJ. Phys. Chem. B 2009 113 10421-10427

250. Ingredients Necessary for Proton Transfer in EnzymesS. ScheinerIsr. J. Chem. 2009 49 139-147

251. Existence and Characterization of HOO-HOOOH Radical-Molecule Complexes: A computational studyM. Solimannejad, S. Massahi, S. ScheinerJ. Mol. Struct., Theochem, 2009 913 50-53

252. Theoretical Analysis of the Contributions Made by CH∙∙O H-bonds to Protein StructureS. ScheinerCurr. Org. Chem. 2010 14 106-128

253. Cooperativity of Multiple H-Bonds in Influencing Structural and Spectroscopic Features of the Peptide Unit of ProteinsS. ScheinerJ. Mol. Struct. 2010 976 49-55

254. Effect of CH∙∙O Hydrogen Bond Length on the Geometric and Spectroscopic Features of the Peptide Unit of Proteins S. ScheinerInt. J. Quantum Chem. 2010 110 2775-2783

255. Unconventional H-bonds: SH∙∙∙N InteractionM. Solimannejad, S. ScheinerInt. J. Quantum Chem. 2010 110 in press

256. Definition of the Hydrogen BondE. Arunan, G. R. Desiraju, R. A. Klein, J. Sadlej, S. Scheiner, I. Alkorta, D. C. Clary, R. H. Crabtree, J. J. Dannenberg, P. Hobza, H. G. Kjaergaard, A. C. Legon, B. Mennucci, D. J. NesbittPure and Applied Chemistry (submitted)

257. IR Characterization of Tip-Functionalized Single-Wall Carbon Nanotubes T. Kar, S. Patnaik, H. Bettinger, A. Roy, S. ScheinerJ. Phys. Chem. (in press)

258. Analysis of the Reactivities of Protein C-H Bonds to H Atom Abstraction by OH Radical S. Scheiner, T. KarJ. Am. Chem. Soc. (in press)


259. SH∙∙∙N and SH∙∙∙P Blue-Shifting H-Bonds and N∙∙∙P Interactions in Complexes Pairing HSN with Amines and PhosphinesM. Solimannejad, M. Gharabaghi, S. ScheinerJ. Chem. Phys. (submitted)

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Are You suprised ?ion.chem.usu.edu/~scheiner/scheiner/scheiner_files/CV SS... · Web viewInvited to deliver Plenary Lecture at the World Association of Theoretical Organic Chemists