CURRICULUM VITAE OF STEVE SCHEINER - …ion.chem.usu.edu/~scheiner/scheiner/scheiner_files/CV 2010 SS.pdf · CURRICULUM VITAE OF STEVE SCHEINER . I. Personal. Date and Place of Birth

CURRICULUM VITAE OF STEVE SCHEINER I. Personal Date and Place of Birth February 27, 1951, New York, New York Present University Department Department of Chemistry and Biochemistry (435) 797-7419 email: [email protected] Present Home Address 4770 Hollow Road, Logan, UT 84321 (435) 245-0710 II. Education B.S. (Chemistry) City College of New York May, 1972 A.M. (Chemistry) Harvard University May, 1974 Ph.D. (Chemical Physics) Harvard University November, 1976 III. Professional Experience Weizmann Postdoctoral Fellow: September, 1976 - August, 1978 The Ohio State University, Columbus, Ohio 43210 Assistant Professor of Chemistry & Biochemistry: 1978 - 1982 Southern Illinois University, Carbondale, Illinois 62901 Associate Professor of Chemistry & Biochemistry: 1982 - 1986 Southern Illinois University, Carbondale, Illinois 62901 Professor of Chemistry & Biochemistry: 1986 - 2000 Southern Illinois University, Carbondale, Illinois 62901 Professor of Chemistry & Biochemistry: 2000 - present Utah State University, Logan, Utah, 84322 IV. Teaching Experience Teaching 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, 1984 A Quantum Mechanically Based Energy Partitioning Method (QMEP) for Polypeptide Conformation Prediction Larry D. Bigham, MA, March, 1985 An ab initio Study of Proton Transfers in (S2H5)+ with Comparisons to (O2H5)+ Robert J. Brenstein, PhD, February, 1986 Theoretical Investigation of Compounds Containing Silicon-Oxygen Bonds Eric A. Hillenbrand, PhD, April, 1986 A Study of Proton Transfers involving Hydroyxl, Amine, Imine, Carbonyl, and Carboxyl Groups Paul C. Redfern, PhD, February, 1987 Theoretical Studies of Proton Transfer Reactions: Effects of External Ions, Test of Marcus Theory, and Hydrogen Exchange in Proteins Ingrid J. Kurnig, PhD, April, 1988 Proton Transfer Potentials and Vibrational Spectra of H-Bonded Systems Slawomir M. Cybulski, PhD, May, 1989 Ab Initio Studies of Hydrogen Bonding and Proton Transfers involving Simple and Multiply Bonded Systems Wa-On Yu, MS, August, 1990 Effect of Proton Transfer on the Stability of an Adjacent Hydrogen Bond Lan Wang, PhD, July, 1992 Energetics and Kinetics of Proton Transfer between Doubly-Bonded Atoms, Amides, and Anions Xiaofeng Duan, PhD, May, 1993 Theoretical Studies of Proton Transfer along Inter- and Intramolecular Hydrogen Bonds Martin Cuma, PhD, June, 1998 Theoretical Study of Isotope Effects in Hydrogen Bonding, Excited State Intramolecular Proton Transfer and Stability of Small BC2N Clusters Yanliang Gu, MS, July, 1999 Fundamental Properties of the CH···O Interaction: Is It a True Hydrogen Bond?

Postdoctoral Fellows, Research Associates, and Visiting Faculty M. 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 Supervised Carl Leidhold, University of Massachusetts Sharon Yee, University of Maryland, Baltimore County Frederick Sahlen, University of Stockholm Kyle Burress, SIUC Pam Stumphy, SIUC Andrew Phillips, SIUC Jim Spivey, SIUC Patrick Wheeler, Northeast Missouri State University Don Elmore, Grinnell College Justin Ego, USU High School Students Supervised Devon Brooks, Carbondale High School Tina Walker, Herrin High School Jacob 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 Committees Physical 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) College and University Committees Phi 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 1999 Consortium for Advanced Radiation Sources (CARS) Advisory Board (1999 - 2000) VI. Professional Service Membership in Professional Associations American Chemical Society American Physical Society International Society of Quantum Biology Offices Held and Honors Awarded in Professional Associations Secretary, Local ACS Section, 1986 Secretary-Treasurer, International Society of Quantum Biology, 1988-1992 Executive Committee, International Society of Quantum Biology, 1993-96 Appointed to Advisory Board, International Workshop on the Hydrogen Bond (1999- ) Consultantships

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

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

August, 1991 Served on Special NIH Study Section, October, 1991 Ad Hoc Member of NIH Study Section (BBCA), November, 1991 Member, National Institutes of Health Reviewers Reserve, 1991-95 Member of NIH Study Section (Shared Instrumentation Grants), October, 1993 Member, 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, 1994 Ad Hoc Member of NIH Study Section (BBCA), June, 1998


Asked to Evaluate Tenure Credentials of Faculty Member of St. Louis University, 1998 Asked to Evaluate Promotion Dossier of Faculty Member of University of Natal, South Africa,

1998 Member, 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, 2005 Evaluator, Credentials of Professor, University of the West Indies, 2005 Evaluator, 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)

Science J. Amer. Chem. Soc. Journals

J. Chemical Physics J. Physical Chemistry Accounts of Chemical Research Chem. Phys. Chem. Phys. Letters Biochemistry Proc. Nat. Acad. Sci., USA Radiochimica Acta Macromolecules J. Computational Chemistry J. Theoretical Biology Z. Naturforsch. Molecular Pharmacology International J. Quantum Chem. J. Molecular Structure J. Molecular Structure (Theochem) Biopolymers Structural Chemistry Archives of Biochem. Biophys. Canadian Journal of Chemistry Journal of Crystal Growth J. Organic Chemistry Theoretica Chimica Acta Chemical Reviews J. Biological Chemistry Computers & Chemistry J. Pharmaceutical Sciences Biophysical Chem. Biochim. Biophys. Acta Croat. Chem. Acta New Journal of Chemistry J. Physical Organic Chemistry Biophysical Journal Comput. Sci. Eng. Photochemistry & Photobiology Biospectroscopy J. Molecular Liquids Computers & Chemistry Iranian Journal of Science & Technology J. Biological Physics J. Molecular Biology Israel J. Chemistry Organic Letters Theoretical Chem. Accounts Journal of Molecular Graphics & Modelling Angewandte Chemie Nature Solid State Ionics Proteins, Structure, Function and Genetics ChemPhysChem J. Photochem. Photobiol. Inorganic Chemistry J. Chemical Information & Computer Sciences Molecular Physics J Biomolecular and Structural Dynamics Chemical Biology Spectroscopy Letters Radiation Physics and Chemistry Physical Chemistry Chemical Physics Proteins: Structure, Function, and Bioinformatics Journal, Amer. Soc. for Mass Spectrometry Organometallics Journal of Chemical Information and Modeling Chemistry - A European Journal


J. Electron Spect. Related Phenomena Vibrational Spectroscopy J. Molecular Modeling European J. Organic Chem. Polyhedron Acta Chimica Slovenica Materials Chem. Phys. J. Fluorine Chem. Comput. Materials Science Chemical Papers Organic & Biomolecular Chem. Int. J. Chem Kinetics Interdisc. Sci.: Computational Life Sciences Dalton Transactions Spectrochimica Acta Bull Chem Soc Japan

Oxford University Press Books

Wiley Interscience American Chemical Society Books Freeman Press

National Institutes of Health Proposals

National Institutes of Health, Fellowship Program National Science Foundation, Chemistry Division National Science Foundation, Biophysics Division National Science Foundation, International Programs National Research Council of Canada Petroleum Research Fund (American Chemical Society) City University of New York U. S.- Israel Binational Science Foundation Cornell Theory Center New York Academy of Sciences International Science Foundation National Research Council - COBASE program Civilian Research & Development Foundation South African National Research Foundation Austrian Science Fund, 2005 Grant Agency, Academy of Sciences of the Czech Republic, 2008 Louisiana Board of Regents

Third East Coast Protein Crystallography Workshop, Lenox, MA, October, 1975. Papers Presented at Professional Meetings

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, 1986 Invited 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, 1988 Presented 3 papers at Midwest Theoretical Chemistry Conference, Argonne, IL, May, 1988 Special Invited Lecture, International Symposium on the Electronic Structure and Properties of

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

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

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

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

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

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

and Physics, Tallahassee, FL, January, 1991 Talk 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, 1993


Invited speaker at Computers in Chemistry Symposium on Modeling the Hydrogen Bond, ACS National Meeting, Chicago, IL August, 1993

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

Current 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, 1999 Nanotube 99, Lansing, MI, July, 1999 World Congress of Theoretically Oriented Chemists, London, England, August, 1999 Discussion Group on Tunable Optical Polymers, Adelphi, MD, July, 1999 Invited Speaker at International Workshop on the Hydrogen Bond, Swieradow, Poland, September,

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

August, 2000 Invited 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

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

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

at National ACS Meeting, Orlando, FL, April, 2002 International Conference on the Science and Application of Nanotubes, Boston, July, 2002 Biophysical Society, Salt Lake City, Feb, 2006 Diffusion, 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 Speaker Southern Illinois University, Edwardsville, October, 1978 Indiana University-Purdue University at Indianapolis, November, 1979 Merck, Sharp, and Dohme Research Laboratory, Rahway, NJ, January, 1981 Argonne National Laboratory, Argonne, IL, August, 1981


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

EDITORIAL BOARDS Journal of Molecular Structure, Theochem (1991- 2010) Computational and Structural Chemistry (1999-2004) International Journal of Quantum Chemistry (2006-2010) AWARDS and RECOGNITION College of Science Outstanding Researcher Award, 1986 Kaplan Research Award, 1989 Outstanding Scholar Award, Southern Illinois University, 1993 On national registry of chemistry researchers whose H-index exceeds 50, 2008 D. Wynne Thorne Career Research Award, Utah State University, 2010


OTHER Organized 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, 1994 Edited a Special Issue of the Journal of Molecular Structure on Molecular Interactions Taught a course in the Winter School in Theoretical Chemistry, University of Helsinki, Finland,

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

Regional Meeting, June, 2004 VII. Community Service Judge at 1980, 1981, 1987. 1998 Science Fairs Judge 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, $519,570 National Institutes of Health (2003) Determination of hydrogen-bond energy in biomolecules,

$1,100,000 National Institutes of Health (2003) CH--O Hydrogen Bonds NSF (2008) Spectroscopic Markers of CH--O H-bonds, $490,000 NIH (2009) Reactions between Proteins and Free Radicals, $1,400,000 NSF-ICC (2009) Pre-Application NSF (2009) Toward a Comprehensive Understanding of Radical H-bonds, $519,000


NSF-ICC (2010) International Collaboration in Chemistry: CH--O H-bonds as Structural Elements for Synthesis and Catalysis, $508,727

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

1999-2004 Binational 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. Scheiner Contributor 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. Scheiner Hydrogen Bonding. A Theoretical Perspective, Oxford University Press, 1997. Published Abstracts 1. Influence of Intramolecular Hydrogen Bonding on the Nitrogen Lone Electron Pair of

Oxymorphone S. Scheiner and V. M. Kolb Int. J. Quantum Chem. Quantum Biology Symp. No. 7, 433 (1980) 2. Molecular Orbital Studies of Proton Transfers in Proteins S. Scheiner Biophys. J., 41

, 112a (1983)

3. Comparison of Proton Transfers between Carbonyl and Hydroxyl Groups S. Scheiner Biophys. J., 45

, 212a (1984)

4. Control of Protonation States of Groups in Proteins by Adjustment of H-bond Geometry S. Scheiner Biophys. J., 47

, 95a (1985)

5. Quantum Mechanical Studies of Proton Translocation in Biological Systems S. Scheiner In 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 Transfers S. Scheiner Biophys. J., 49

, 481a (1986)

7. Ab Initio Studies of Small H-Bonded Clusters S. Scheiner Abstracts, Division of Physical Chemistry, American Chemical Society, 198th National Meeting,

September, 1989, 176. 8. Principles of Proton Transfer Reactions


S. Scheiner Biochem., 29

, 2183 (1990)

D. Book Reviews 1. S. Scheiner Theoretical & Physical Principles of Organic Reactivity, by Addy Pross

J. Mol. Struct., Theochem 1997 389, 199-200.

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

Int. J. Quantum Chem. 2010 (in press)


STEVE SCHEINER PAPERS PUBLISHED

1. Charge Relay System and Tetrahedral Intermediates in Acylation of Serine Proteinases S. Scheiner, D. A. Kleier, and W. N. Lipscomb Proc. Natl. Acad. Sci., USA, 1975 72, 2606-2610. 2. Catalytic Mechanism of Serine Proteinases S. Scheiner and W. N. Lipscomb Proc. Natl. Acad. Sci., USA, 1976 73, 432-436. 3. Nucleophilic Attack on Carbonyl Systems with Comments on Orbital Steering S. Scheiner, W. N. Lipscomb, and D. A. Kleier J. Am. Chem. Soc., 1976 98, 4770-4777. 4. Comments on Orbital Steering D. A. Kleier, S. Scheiner, and W. N. Lipscomb Int. J. Quantum Chem: Quantum Biology Symp. No. 3, 1976 161-169. 5. Hydrolysis of Peptides by Carboxypeptidase A S. Scheiner and W. N. Lipscomb J. Am. Chem. Soc., 1977 99, 3466-3472. 6. Theoretical Studies of Environmental Effects on Protein Conformation: Flexibility of the

Peptide Bond S. Scheiner and C. W. Kern J. Am. Chem. Soc., 1977 99, 7042-7050. 7. Energies of Polypeptides: Theoretical Conformational Study of Polyglycine Using

Quantum Mechanical Partitioning S. Scheiner and C. W. Kern Proc. Natl. Acad. Sci., USA, 1978 75, 2071-2075. 8. Quantum Mechanical Partitioning of the Energies of Polypeptides: Conformational Study

of Polyglycine S. Scheiner and C. W. Kern J. Am. Chem. Soc., 1978 100, 7539-7548. 9. Theoretical Study of Proton Transfers between Base Pairs of DNA S. Scheiner and C. W. Kern Chem. Phys. Letters, 1978 57, 331-333. 10. Molecular Orbital Study of Multiply Hydrogen Bonded Systems: Formic Acid Dimer and

DNA Base Pairs S. Scheiner and C. W. Kern J. Am. Chem. Soc., 1979 101, 4081-4085.


11. Internal Rotations in Aliphatic Molecules: n-Butane and 2,2,3,3-Tetrafluorobutane S. Scheiner J. Am. Chem. Soc., 1980 102, 3723-3728. 12. Molecular Orbital Treatments of Hydrogen Bonded Systems. 2. Dimers of Water and

HCN S. Scheiner Theor. Chim. Acta, 1980 57, 71-80. 13. Proton Transfer Potentials in Hydrogen-Bonded Systems. (H5O2)+ S. Scheiner Int. J. Quantum Chem., Quantum Biol. Symp. No. 7, 1980 199-206. 14. Influence of Intramolecular Hydrogen Bonding on the Electronic Structure of

Oxymorphone S. Scheiner and V. M. Kolb Proc. Natl. Acad. Sci., USA, 1980 77, 5602-5605. 15. Proton Transfers in Hydrogen Bonded Systems. Cationic Oligomers of Water S. Scheiner J. Am. Chem. Soc., 1981 103, 315-320. 16. Quantum Chemical Studies of Proton Transport in Biomembranes S. Scheiner Ann. 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. Harding J. 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. Harding Chem. Phys. Letters, 1981 79, 39-43. 19. Proton Transfers in Hydrogen Bonded Systems. 5. Analysis of Electronic Redistributions

in (N2H7)+ S. Scheiner Int. J. Quantum Chem., Issue S8, 1981, 20, 221-229. 20. Proton Transfers in Hydrogen Bonded Systems. 6. Electronic Redistributions in (N2H7)+

and (O2H5)+ S. Scheiner J. Chem. Phys., 1981 75, 5791-5801.


21. Proton Transfers in Hydrogen Bonded Systems. 4. Cationic Dimers of NH3 and OH2 S. Scheiner J. Phys. Chem., 1982 86, 376-382.

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

OH2 S. Scheiner J. Chem. Phys., 1982 77, 4039-4050. 23. Møller-Plesset Treatment of Electron Correlation in (HOHOH)- M. M. Szczesniak and S. Scheiner J. Chem. Phys., 1982 77, 4586-4593. 24. Basis Set Dependence of Protonation Reactions of NH3, OH2, and SH2 S. Scheiner Chem. Phys. Lett., 1982 93, 540-544. 25. Role of d Functions in Ab Initio Calculation of the Equilibrium Structure of H2S-HF S. Scheiner J. 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. Bigham Int. J. Quantum Chem., 1983 23, 739-751. 27. Energetics and Electronic Rearrangements of Proton Transfer in (H3NHOH2)+ S. Scheiner Int. J. Quantum Chem., 1983 23, 753-764). 28. Hydrogen Bonding of the Carbonyl Groups of Uridine Nucleosides S. Scheiner Biopolymers, 1983 22, 731-745. 29. Molecular Orbital Study of Proton Transfer in (H3NHOH2)+ S. Scheiner and L. B. Harding J. Phys. Chem., 1983 87, 1145-1153. 30. Ab Initio Molecular Orbital Estimates of Charge Partitioning between Bjerrum and Ionic

Defects in Ice S. Scheiner and J. F. Nagle J. 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 Systems V. M. Kolb and S. Scheiner


J. Pharm. Sci., 1984 73, 389-392. 32. Interactions between Aromatic Systems: Dimers of Benzene and s-Tetrazine J. B. Pawliszyn, M. M. Szczesniak and S. Scheiner J. Phys. Chem., 1984 88, 1726-1730. 33. Studies of Dispersion Energy in Hydrogen-Bonded Systems. H2O-HOH, H2O-HF, H3N-HF, HF-HF M. M. Szczesniak and S. Scheiner J. Chem. Phys., 1984 80, 1535-1542. 34. Proton Transfers between First and Second-Row Atoms: (H2OHSH2)+ and (H3NHSH2)+ S. Scheiner J. 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. Scheiner Chem. Phys. Lett., 1984 105, 435-439. 36. New Insights in the Clastic Binding Hypothesis for Opiate-Receptor Interactions. II.

Proton-Transfer Mechanism V. M. Kolb and S. Scheiner J. Pharm. Sci., 1984 73, 719-723. 37. Effects of Basis Set and Electron Correlation on the Calculated Properties of the Ammonia

Dimer Z. Latajka and S. Scheiner J. Chem. Phys., 1984 81, 407-409. 38. Theoretical Study of Internal Rotation in Perfluorobutadiene T. Choudhury and S. Scheiner J. Mol. Struct., Theochem., 1984 18, 373-379. 39. Ab Initio Study of FH-PH3 and ClH-PH3 including the Effects of Electron Correlation Z. Latajka and S. Scheiner J. Chem. Phys., 1984 81, 2713-2716. 40. Effects of Molecular Charge and Methyl Substitution on Proton Transfers between Oxygen

Atoms E. A. Hillenbrand and S. Scheiner J. 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 Experiment M. M. Szczesniak, S. Scheiner and Y. Bouteiller J. Chem. Phys., 1984 81, 5024-5030 43. Interactions Involving Aromatic Systems: Benzene + Acetylene S. Scheiner and M. M. Szczesniak Int. J. Quantum Chem., 1984 26, Issue S11, 201-208 . 44. Effects of External Ions on the Energetics of Proton Transfers across Hydrogen Bonds S. Scheiner, P. Redfern and M. M. Szczesniak J. Phys. Chem., 1985 89, 262-266. 45. Interactions between Benzene and DNA Bases. A Model of Intercalation. S. Scheiner and M. M. Szczesniak In '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 Methods S. Scheiner and E. Hillenbrand In "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. Scheiner J. Chem. Phys., 1985 82, 3316-3321. 48. Effects of External Ions on the Dynamics of Proton Transfer in a Hydrogen Bond M. M. Szczesniak and S. Scheiner J. Phys. Chem., 1985 89, 1835-1840. 49. Modification of pK Values Caused by Change in H-Bond Geometry S. Scheiner and E. A. Hillenbrand Proc. Natl. Acad. Sci., USA, 1985 82, 2741-2745. 50. Influence of Basis Set on the Calculated Properties of (H3N-HCl) Z. Latajka and S. Scheiner J. Chem. Phys., 1985 82, 4131-4134. 51. Effects of Alkylation upon the Proton Affinities of Nitrogen and Oxygen Bases P. Redfern and S. Scheiner J. Comput. Chem., 1985 6, 168-172.


52. Comparison between Proton Transfers involving Carbonyl and Hydroxyl Oxygens S. Scheiner and E. A. Hillenbrand J. Phys. Chem., 1985 89, 3053-3060. 53. Contribution of Dispersion to the Properties of H2S--HF and H2S--HCl M. M. Szczesniak and S. Scheiner J. Chem. Phys., 1985 83, 1778-1783 54. Theoretical Studies of Proton Transfers S. Scheiner Acc. Chem. Res., 1985 18, 174-180. 55. Role of Polarization Functions in Cation Binding. H3N-Li+ and H2O-Li+ Z. Latajka and S. Scheiner Chem. Phys., 1985 98, 59-70. 56. Analysis of the Principles Governing Proton Transfer Reactions. Comparison of the Imine

and Amine Groups E. A. Hillenbrand and S. Scheiner J. Am. Chem. Soc., 1985 107, 7690-7696. 57. The Potential Energy Surface of (NH3)2 Z. Latajka and S. Scheiner J. 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 H2S S. Scheiner, M. M. Szczesniak and Z. Latajka J. Mol. Struct., Theochem, 1986 135, 179-188. 59. Energetics of Proton Transfer between Carbon Atoms. (H3CH--CH3)- Z. Latajka and S. Scheiner Int. J. Quantum Chem., 1986 29, 285-292. 60. Factors Influencing Proton Positions in Biomolecules S. Scheiner, P. Redfern and E. A. Hillenbrand Int. J. Quantum Chem., 1986 29, 817-827. 61. The Basis Set Dependence of Structures and Energies of Various States of Cyclodisiloxane R. Brenstein and S. Scheiner Int. J. Quantum Chem., 1986 29, 1191-1208. 62. Correction of the Basis Set Superposition Error in SCF and MP2 Interaction Energies. The

Water Dimer M. M. Szczesniak and S. Scheiner J. Chem. Phys., 1986 84, 6328-6335.


63. Quantum Mechanical Test of Marcus Theory. Effects of Alkylation upon Proton Transfer S. Scheiner and P. Redfern J. Phys. Chem., 1986 90, 2969-2974. 64. Ab Initio Study of Structure and Cooperativity in H3N-HF-HF and H3P-HF-HF I. J . Kurnig, M. M. Szczesniak and S. Scheiner J. Phys. Chem., 1986 90, 4253-4258. 65. Effect of Secondary Basis Set Superposition Error upon Calculated Vibrational Intensities M. M. Szczesniak and S. Scheiner Chem. Phys. Letters, 1986 131, 230-236. 66. Additivity of the Effects of External Ions and Dipoles upon the Energetics of Proton

Transfer I. J. Kurnig and S. Scheiner Int. J. Quantum Chem., Quantum Biology Symposium 13, 1986 71-79. 67. Analysis of the Principles Governing Proton-Transfer Reactions. Carboxyl Group E. A. Hillenbrand and S. Scheiner J. Am. Chem. Soc., 1986 108, 7178-7186. 68. Kinetics of Proton Transfer in (H3CH··CH3)- S. Scheiner and Z. Latajka J. 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. Ratajczak Chem. 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. Scheiner J. 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. Scheiner J. Comput. Chem., 1987 8, 674-682. 72. Hydrogen Bonding and Proton Transfers Involving Triply Bonded Atoms. HC≡N and

HC≡CH S. Cybulski and S. Scheiner J. 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. Scheiner J. 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 HF I. J. Kurnig, M. M. Szczesniak and S. Scheiner J. Chem. Phys., 1987 87, 2214-2224. 75. Three Dimensional Spatial Characteristics of Primary and Secondary Basis Set

Superposition Error Z. Latajka and S. Scheiner Chem. Phys. Lett., 1987 140, 338-343. 76. Structure, Energetics, and Vibrational Spectrum of H2O..HCl Z. Latajka and S. Scheiner J. 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 Medium I. J. Kurnig and S. Scheiner Int. J. Quantum Chem., 1987, 32, Issue S14, 47-56. 78. Theoretical Vibrational Study of the FX..O(CH3)2 Hydrogen-Bonded Complex Y. Bouteiller, C. Mijoule, M. M. Szczesniak and S. Scheiner J. 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. Scheiner J. Pharm. Sci., 1988 77, 304-308. 80. Is CN- Significantly Anisotropic? Comparison of CN- vs. Cl-: Clustering with HCN and

Condensed Phase Thermochemistry M. Meot-Ner, S. M. Cybulski, S. Scheiner and J. F. Liebman J. Phys. Chem., 1988 92, 2738-2745. 81. Structure, Energetics, and Vibrational Spectra of H-Bonded Systems. Dimers and Trimers

of HF and HCl Z. Latajka and S. Scheiner Chem. Phys., 1988 122, 413-430. 82. Vibrational Frequencies and Intensities of H-bonded and Li-bonded Complexes.

H3N..HCl and H3N..LiCl M. 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 Bases M. M. Szczesniak, S. Scheiner and P. Hobza J. 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. Scheiner Coll. Czech. Chem. Commun., 1988 53, 2214-2229. 85. Relationship between the Angular Characteristics of a H-bond and the Energetics of

Proton Transfer Occurring Within S. Scheiner J. Mol. Struct., 1988 177, 79-91. 86. The Geometry and Internal Rotational Barrier of Carbamic Acid and Several Derivatives M. Remko and S. Scheiner J. Mol. Struct., Theochem, 1988 180, 175-188. 87. Effects of External Ions upon Proton Transfer Reactions. H-Bonded Systems Containing

HCOOH S. Scheiner and T. Das Int. 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

acetate M. Remko and S. Scheiner J. Mol. Struct., Theochem, 1988 181, 19-24. 89. Hydrogen Bonding and Proton Transfers Involving the Carboxylate Group S. M. Cybulski and S. Scheiner J. Am. Chem. Soc., 1989 111, 23-31. 90. Factors Contributing to Distortion Energies of Bent H-Bonds. Implications for Proton

Transfer Potentials S. M. Cybulski and S. Scheiner J. Phys. Chem., 1989 93, 6565-6574. 91. The Potential Energy Surface and Equilibrium Geometry of Ar··PH3 Z. Latajka and S. Scheiner J. Mol. Struct., 1989 198, 205-213. 92. Dissection of Basis Set Superposition Error at SCF and Correlated Levels. HF Dimer Z. Latajka and S. Scheiner


J. Mol. Struct., Theochem, 1989 199, 9-22. 93. Structure and Energetics of Weakly Bound Complexes. Systems Incorporating NH3 and

PH3 S. Scheiner J. Mol. Struct. 1989 200, 117-129. 94. Nonadditive effects in HF and HCl trimers. G. Chalasinski, S. M. Cybulski, M. M. Szczesniak, S. Scheiner J. 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. Scheiner J. Chem. Phys. 1989 91, 7809-7817. 96. Ab Initio Studies of the Structure, Energetics, and Vibrational Spectra of Hydrogen-

Bonded Systems S. Scheiner J. Mol. Struct., Theochem, 1989 202, 177-192. 97. Perturbations of Proton Transfer Potentials Caused by Polar Molecules S. Scheiner, R. Wang, L. Wang Int. J. Quantum Chem., Quantum Biology Symposium 16, 1989 211-217. 98. Structure, Energetics, and Vibrational Spectrum of H3N..HOH Z. Latajka and S. Scheiner J. Phys. Chem. 1990 94, 217-221.

99. Ab Initio Investigations of the Hydrolysis of the Carbamate Bond M. Remko and S. Scheiner J. 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. Scheiner Chem. 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. Scheiner J. Phys. Chem. 1990 94, 1781-1788.

102. Factors Contributing to Distortion Energies of Bent H-Bonds. 2. Imine, Carbonyl,

Carboxyl and Carboxylate Groups S. M. Cybulski and S. Scheiner J. Phys. Chem., 1990 94, 6106-6116.


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

104. Correlation between Interaction Energy and Shift of the Carbonyl Stretching Frequency Z. Latajka, S. Scheiner Chem. 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. Scheiner J. Phys. Chem. 1991 95, 1112-1119. 106. Ab Initio Study of the Intermolecular Potential of Ar--H2O G. Chalasinski, M. M. Szczesniak, S. Scheiner J. Chem. Phys. 1991 94, 2807-2816. 107. Theoretical Vibrational Study of FX··NH3 (X=H,D,Li) Complexes Y. Bouteiller, Z. Latajka, H. Ratajczak, S. Scheiner J. Chem. Phys. 1991 94, 2956-2960. 108. Ab Initio Study of Intermolecular Potential of H2O Trimer G. Chalasinski, M. M. Szczesniak, P. Cieplak, S. Scheiner J. 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 Carboxylate

M. Remko, S. Scheiner J. Pharm. Sci. 1991 80, 328-332. 110. Correlated Proton Transfer Potentials. (HO-H-OH)- and (H2O-H-OH2)+ Z. Latajka, S. Scheiner J. Mol. Struct., Theochem 1991 234, 373-385. 111. Effect of Intermolecular Orientation upon Proton Transfer within a Polarizable Medium S. Scheiner, X. Duan Biophys. J. 1991 60, 874-883. 112. AM1 and Ab Initio Studies of Aminomethylphosphonic Acid Z. Latajka, H. Ratajczak, S. Scheiner, J. Barycki J. Mol. Struct., Theochem 1991 235, 417-422. 113. Ab Initio Studies of Hydrogen-Bonded Complexes between Uracil and HCl Z. 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 Strength S. Scheiner, W. O. Yu Int. J. Quantum Chem., 1991 40, Issue S18, 37-48.

115. Deprotonation Energies of Ground and Excited States of HCN V. Marudarajan, S. Scheiner Chem. Phys. Lett. 1991 186, 356-362. 116. Deprotonation Energy and Charge Redistribution in Excited States of Acetylene V. Marudarajan, S. Scheiner J. Phys. Chem. 1991 95, 10280-10284. 117. On the Underlying Source of Energetics of Bending of Hydrogen Bonds S. Scheiner J. Mol. Struct., Theochem 1992 256, 1-16. 118. Effect of Bond Multiplicity upon Hydrogen Bonding and Proton Transfers. Double

Bonded Atoms S. Scheiner, L. Wang J. Am. Chem. Soc. 1992 114, 3650-3655. 119. Energetics, Proton Transfer Rates, and Kinetic Isotope Effects in Bent Hydrogen Bonds X. Duan, S. Scheiner J. Am. Chem. Soc. 1992 114, 5849-5856. 120. Analytic Functions Fit to Proton Transfer Potentials X. Duan, S. Scheiner J. Mol. Struct. 1992 270, 173-185. 121. Basis Set Superposition Error in Proton Transfer Potentials Z. Latajka, S. Scheiner, G. Chalasinski Chem. Phys. Lett. 1992 196, 384-389. 122. Fundamental Aspects of Lithium Ion Transfer X. Duan, S. Scheiner J. Phys. Chem. 1992 96, 7971-7975. 123. The Proton Position in Amine-HX (X=Br, I) Complexes Z. Latajka, S. Scheiner, H. Ratajczak Chem. Phys. 1992 166, 85-96. 124. Modeling of Coupled Proton Transfers by Analytic Functions X. Duan, S. Scheiner Int. J. Quantum Chem. 1992 QBS19, 109-124. 125. Calculation of Barriers to Proton Transfer Using a Variety of Electron Correlation


Methods K. Luth, S. Scheiner Int. 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 Orbitals K. Luth, S. Scheiner J. Chem. Phys. 1992 97, 7507-7518. 127. Calculation of Barriers to Proton Transfer Using Variations of Multi-Configuration Self-

Consistent Field Methods. II. Configuration Interaction K. Luth, S. Scheiner J. Chem. Phys. 1992 97, 7519-7527. 128. Proton Transfer in the Ground and First Excited Triplet States of Malonaldehyde Z. Latajka, S. Scheiner J. 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. Scheiner J. 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. Scheiner J. Phys. Chem. 1993 97, 1765-1769. 131. Hydrogen Bonding and Proton Transfers of the Amide Group S. Scheiner, L. Wang J. Am. Chem. Soc. 1993 115, 1958-1963. 132. Ground and Excited State Intramolecular Proton Transfer in OCCNN Ring X. Duan, S. Scheiner Chem. 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. Scheiner J. Chem. Phys. 1993 98, 7020-7028. 134. Applicability of the Marcus Equation to Proton Transfer in Symmetric and Unsymmetric

Systems S. Scheiner, X. Duan J. Mol. Struct., Theochem 1993 285, 27-32.


135. Behavior of Interaction Energy and Intramolecular Bond Stretch in Linear and Bifurcated Hydrogen Bonds

X. Duan, S. Scheiner Int. J. Quantum Chem 1993 48, Issue S20, 181-190. 136. Modeling Proton Transfer Potentials in Angularly Deformed Hydrogen Bonds X. Duan, S. Scheiner, R. Wang Int. J. Quantum Chem. 1993 48, Issue S20, 77-87. 137. Comparison of Ground and Triplet State Geometries of Malonaldehyde K. Luth, S. Scheiner Int. J. Quantum Chem. 1993 48, Issue S27, 419-429. 138. Relationship between Strength of Hydrogen Bond and Barrier to Proton Transfer S. Scheiner J. Mol. Struct., Theochem 1994 307, 65-71. 139. Molecular Modeling of the Antiarrhythmic - Receptor Interaction M. Remko, S. Scheiner, B. M. Rode J. Mol. Struct. 1994 307, 35-46. 140. Variation of Atomic Charges during Proton Transfer in Hydrogen Bonds J. Florian, S. Scheiner J. Comput. Chem. 1994 15, 553-560. 141. Excited State Energetics and Proton Transfer Barriers in Malonaldehyde K. Luth, S. Scheiner J. Phys. Chem. 1994 98, 3582-3587. 142. Calculation of Deuterium Isotope Effects in Proton Transfer Reactions S. Scheiner J. 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 Polyethers M. Meot-Ner, L. W. Sieck, S. Scheiner, X. Duan J. Am. Chem. Soc. 1994 116, 7848-7856. 144. Ab Initio Study of He(1S) + Cl2(X 1Σg, 3Πu) Potential Energy Surfaces G. Chalasinski, M. Gutowski, M. M. Szczesniak, J. Sadlej, S. Scheiner J. Chem. Phys. 1994 101, 6800-6809. 145. Theoretical Study of Hydrogen Bonding and Proton Transfer in the Ground and Lowest

Excited Singlet States of Tropolone M.V. Vener, S. Scheiner, N.D. Sokolov J. Chem. Phys. 1994 101, 9755-9765.


146. Bent Hydrogen Bonds and Proton Transfers S. Scheiner Acc. Chem. Res. 1994 27, 402-408 147. Theoretical-Study On The Analytic-Functions Fitting To Proton-Transfer Potentials In

Water-System R.S. Wang, Z.M. Su, S. Scheiner

Acta Chimica Sinica, 1994, 52, 1150-1154 148. Ab Initio Study of the Structure of Guanine-Cytosine Base Pair Conformers in Gas Phase

and Polar Solvents J. Florian, J. Leszczynski, S. Scheiner Mol. Phys. 1995 84, 469-480. 149. Critical Assessment of Density Functional Methods for Study of Proton Transfer

Processes. (FHF)- Z. Latajka, Y. Bouteiller, S. Scheiner Chem. Phys. Lett. 1995 234, 159-164. 150. Proton and Lithium Ion Transfer between Two Water Molecules with an External

Restraining Force T. Kar, S. Scheiner J. Am. Chem. Soc. 1995 117, 1344-1351. 151. Hydrogen Bonding and Proton Transfer in the Ground and Lowest Excited Singlet States

of o-Hydroxyacetophenone M.V. Vener, S. Scheiner J. Phys. Chem. 1995 99, 642-649. 152. Proton Transfer in Ground and Excited Electronic States of Glyoxalmonohydrazine K. Luth, S. Scheiner J. Phys. Chem. 1995 99, 7352-7359. 153. Hardness Profiles of Some 1,2-Hydrogen Shift Reactions T. Kar, S. Scheiner J. Phys. Chem. 1995 99, 8121-8124. 154. Transfer of a Proton between N atoms in Excited Electronic States of 1,5-diaza-1,3-

pentadiene C. Rovira, S. Scheiner J. 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. Chalasinski


J. Mol. Struct., Theochem 1995 342, 153-159. 156. The Nonexistence of Specially Stabilized Hydrogen Bonds in Enzymes S. Scheiner, T. Kar J. Am. Chem. Soc. 1995 117, 6970-6975. 157. Proton Transfer in H5O2

+ and H3O2- with an External Restraining Force

T. Kar, S. Scheiner Int. J. Quantum Chem 1995 56, Issue S29, 567-575. 158. Relative Stability of Hydrogen and Deuterium Bonds S. Scheiner, M. Cuma J. Am. Chem. Soc. 1996 118 1511-1521. 159. Complexing of the Ammonium Ion by Polyethers. Comparative Complexing

Thermochemistry of Ammonium, Hydronium and Alkali Ions M. Meot-Ner, L. W. Sieck, J. F. Liebman, S. Scheiner J. Phys. Chem. 1996 100 6445-6450. 160. The Proton Transfer Properties of Imidazole S. Scheiner, M. Yi J. 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 complexes Z. Latajka, S. Scheiner, Y. Bouteiller, H. Ratajczak J. 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 Analysis J. K. Badenhoop, S. Scheiner J. Chem. Phys. 1996 105 4675-4691. 163 Proton Transfer between Phenol and Ammonia in Ground and Excited Electronic States M. Yi and S. Scheiner Chem. Phys. Lett. 1996 262 567-572. 164. Three-Center Bond Index Profiles T. Kar, S. Scheiner J. 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. Scheiner Chem. Phys. 1997 216 37-52.


166. BN-Naphthalene and Carbon-Containing Derivatives: An Ab Initio Study T. Kar, D. E. Elmore, S. Scheiner J. Mol. Struct., Theochem 1997 392 65-74. 167 Influence of Isotopic Substitution on Strength of Hydrogen Bonds of Common Organic

Groups M. Cuma and S. Scheiner J. Phys. Org. Chem. 1997 10 383-395. 168. Excited State Intramolecular Proton Transfer in Anionic Analogues of Malonaldehyde S. Scheiner, T. Kar, M. Cuma J. Phys. Chem. A 1997 101 5901-5909. 169. Intermolecular MH...HF Bonding in Monohydride Mo and W Complexes G. Orlova, S. Scheiner J. Phys. Chem. A 1998 102 260-269. 170. Effect of Nonproximate Atomic Substitution on Excited State Intramolecular Proton

Transfer M. Cuma, C. Thompson, S. Scheiner J. Comput. Chem. 1998 19 129-138. 171. Ab Initio Calculations of Hardness and Chemical Potential of Open Shell Systems Using

SCF, MP2, and MP4 Methods T. Kar, S. Scheiner, A.B. Sannigrahi Theochem. 1998 427 79-85. 172. Intermolecular H...H Bonding and Proton Transfer in Semisandwich Re and Ru

Complexes G. Orlova, S. Scheiner J. 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 Study T. Kar, S. Scheiner, A.B. Sannigrahi J. Phys. Chem. A 1998 102 5967-5973. 174. Ionic Hydrogen Bonds in Bioenergetics. 3. Proton Transport in Membranes, Modeled by

Ketone/Water Clusters M. Meot-Ner, S. Scheiner, W. O. Yu J. Am. Chem. Soc. 1998 120 6980-6990. 175. Competition between Rotamerization and Proton Transfer in o-Hydroxybenzaldehyde M. 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 Subgroup G. Orlova, S. Scheiner Organometallics 1998 17 4362-4367. 177. Structure, Stability, and Bonding of BC2N: An Ab Initio Study T. Kar, M. Cuma, S. Scheiner J. 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 Hydrides G. Orlova, S. Scheiner, T. Kar J. 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. Kar Theochem. 1999 467 37-49. 180. Comparison of Methods for Calculating the Properties of Intramolecular Hydrogen Bonds. Excited State Proton Transfer T. Kar, S. Scheiner, M. Cuma J. Chem. Phys. 1999 111 849-858. 181. Effects of Chemical Substitution upon Excited State Proton Transfer. Fluoroderivatives of

Salicylaldimine M. Forés and S. Scheiner Chem. Phys. 1999 246 65-74 182. Ionic Hydrogen Bond Effects on the Acidities, Basicities, Solvation, Solvent Bridging, and

Self-Assembly of Carboxylic Groups M. Meot-Ner, D. Elmore, S. Scheiner J. 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. Scheiner J. 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. Scheiner Struct. Chem. 1999 10 391-392 185. Calculation of Isotope Effects from First Principles S. Scheiner Biochim. Biophys. Acta 2000 1458 28-42


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

187. Theoretical Studies of Excited State Proton Transfer in Small Model Systems (Invited Feature Article) S. Scheiner

J. Phys. Chem. A 2000 104 5898-5909 188. Comparison of the CH...N and CH...O Interactions Involving Substituted Alkanes Y. Gu, T. Kar, S. Scheiner J. Mol. Struct. 2000 552 17-31 189. Structure, Stability and Bonding of (BC2N)n, n=2,3: An Ab Initio Study T. Kar, M. Cuma, S. Scheiner J. Mol. Struct. 2000 556 275-281 190. Strength of the CαH···O Hydrogen Bond of Amino Acid Residues

S. Scheiner, T. Kar, Y. Gu J. Biol. Chem. 2001 276 9832-9837 191. Electronic Structure and Bonding in Metal Phthalocyanines, Metal = Fe, Co, Ni, Cu, Zn,

Mg M.-S. Liao, S. Scheiner J. Chem. Phys. 2001 114 9780-9791 192. Proton Conduction by a Chain of Water Molecules in Carbonic Anhydrase

A. Isaev, S. Scheiner J. 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. Scheiner J. Phys. Chem. 2001 105 8376-8384 194. Insertion of Lithium Ions into Carbon Nanotubes: An Ab Initio Study T. Kar, J. Pattanayak, S. Scheiner J. Phys. Chem. A 2001 105 10397-10403 195. Influence of Hybridization and Substitution upon the Properties of the CH··O Hydrogen

Bond S. Scheiner, S. J. Grabowski, T. Kar

J. 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 Scheiner


Huaxue Xuebao 2001 59 2056-2062

197. Substituent Effects upon Protonation-Induced Red Shift of Phenyl-Pyridine Copolymers S. Scheiner, T. Kar J. Phys. Chem. B 2002 106 534-539 198. Electronic Structure and Bonding in Unligated and Ligated FeII Porphyrins M.-S. Liao, S. Scheiner J. Chem. Phys. 2002 116 3635-3645

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

200. Boron-Nitrogen (BN) Substitution of Fullerenes: C60 to C12B24N24 CBN ball J. Pattanayak, T. Kar, S. Scheiner J. Phys. Chem. A 2002 106 2970-2978 201. Electronic Structure and Bonding in Metal Porphyrins, Metal = Fe, Co, Ni, Cu, Zn M.-S. Liao, S. Scheiner J. Chem. Phys. 2002 117 205-219 202. Acetylene as Potential Hydrogen-Bond Proton Acceptor

S. Scheiner, S. J. Grabowski J. Mol. Struct. 2002 615 209-218 203. A Comparative Study of Metal-Porphyrins, -Porphyrazines, and -Phthalocyanines M.-S. Liao, S. Scheiner J. Comput. Chem. 2002 23 1391-1403

204. Comparison of Various Types of Hydrogen Bonds Involving Aromatic Amino Acids S. Scheiner, T. Kar, J. Pattanayak J. Am. Chem. Soc. 2002 124 13257-13264 205. Relativistic Effects in Iron-, Ruthenium-, and Osmium Porphyrins

M.-S. Liao, S. Scheiner Chem. Phys. 2002 285 195-206 206. Substituent Effects upon Protonation-Induced Red Shift of Phenyl-Pyridine Copolymers

S. Scheiner, T. Kar Polym. Prepr. (Am. Chem. Soc., Div. Polym. Chem.) 2002 43 50-51 207. Electronic Structure and Bonding in Metal Porphyrins and Phthalocyanines

S. Scheiner and M.-S. Liao Polym. Prepr. (Am. Chem. Soc., Div. Polym. Chem.) 2002 43 96-97


208. β-Substituted Copper Porphyrin Cations: A2u or A1u Radicals? M.-S. Liao, S. Scheiner

Chem. Phys. Lett. 2003 367 199-206 209. Performance Assessment of Density-Functional Methods for Study of Charge-Transfer

Complexes M.-S. Liao, Y. Lu, S. Scheiner

J. 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. Scheiner J. Phys. Chem. A 2003 107 4056-4065 211. A DFT/TDDFT Study of Group 4A Metal Porphyrins

M.-S. Liao, S. Scheiner Mol. Phys. 2003 101 1227-1238 212. Comparison between Hydrogen and Dihydrogen Bonds among H3BNH3, H2BNH2, and

NH3 T. Kar, S. Scheiner J. 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. Scheiner J. 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 Chloranil M.-S. Liao, Y. Lu, V. D. Parker, S. Scheiner J. Phys. Chem. A 2003 107 8939-8948 215. CH··F Hydrogen Bonds. Dimers of Fluoromethanes E. Kryachko, S. Scheiner J. 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. Scheiner J. 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. Scheiner Inorg. Chem. 2004 43 7151-7161 220. Effect of Solvent upon CH··O Hydrogen Bonds with Implications for Protein Folding S. Scheiner, T. Kar J. 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 Reactions Y. Ibrahim, M. Meot-Ner, E. H. Alshraeh, M. S. El-Shall, S. Scheiner J. 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. Scheiner J. 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, Zn M.-S. Liao, J. D. Watts, M.-J. Huang, S. M. Gorun, T. Kar, S. Scheiner J. Chem. Theory Comp. 2005 1 1201-1210 224. Relative Strengths of NH··O and CH··O Hydrogen Bonds between Polypeptide Chain

Segments S. Scheiner J. 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. Scheiner J. Phys. Chem. A 2005 109 11933-11935. 226. Cooperativity of Conventional and Unconventional Hydrogen Bonds involving Imidazole T. Kar, S. Scheiner Int. J. Quantum Chem. 2006 106 843-851 227. Stabilities and Properties of Complexes Pairing Hydroperoxyl Radical with

Monohalomethanes M. Solimannejad, S. Scheiner J. Phys. Chem. A 2006 110 5948-5951. 228. Weak Hydrogen Bonds in Complexes Pairing Monohalomethanes with Neutral Formic

Acid


M. Solimannejad, S. Scheiner Chem. Phys. Lett. 2006 424 1-6 229. Hydrogen Bonding of Radicals: Interaction of Dimethyl Ether with OOH, HOOH, and

OOH- M. Solimannejad, S. Scheiner Chem. 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. Scheiner J. Phys. Chem. B 2006 110 18670-18679 231. Theoretical Evidence for a NH··XC Blue Shifting Hydrogen Bond: Complexes Pairing

Monohalomethanes with HNO M. Solimannejad, S. Scheiner J. 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. Gutman J. 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 Chain S. Scheiner J. 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. Kar J. 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 Acid M. Solimannejad, S. Gh. Shirazi, S. Scheiner J. Phys. Chem. A 2007 111 10717-10721 237. Bonding Rearrangements of Hydrogen Bonded Complexes involving Alkynes E. S. Kryachko, S. Scheiner J. 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-bond M. Solimannejad, S. Scheiner J. Phys. Chem. A 2008 112 4120-4124 240. Analysis of Catalytic Mechanism of Serine Proteases. Viability of Ring-Flip Hypothesis S. Scheiner J. 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 Study T.Kar, S. Scheiner, A.K. Roy Chem. Phys. Lett. 2008 460 225-229 242. Structure and Properties of Perfluoroalkylated Phthalocyanines. A Theoretical Study M.S. Liao, J. D. Watts, S. M. Gorun, S. Scheiner, M.-J. Huang J. Theor. Comput. Chem. 2008 7 541-563 243. Spectroscopic and Structural Signature of the CH--O H-Bond S. Scheiner, T. Kar J. Phys. Chem. A 2008 112 11854-11860 244. Complexes Pairing Aliphatic Amines with Hydroxyl and Hydroperoxyl Radicals: A

Computational Study M. Solimannejad, C. J. Neilsen, S. Scheiner Chem. 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 Study T. Kar, H. Bettinger, S. Scheiner, A. K. Roy J. Phys. Chem. C 2008 112 20070-20075 246. Quantum Chemical Analysis of the Energetics of the anti- and gauche- Conformers of

Ethanol S. Scheiner, P.G. Seybold Struct 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. Scheiner Struct Chem 2009 20 31-35 248. Nature of Interactions in Open-Shell Complexes Pairing H2X with HXX, X=S,O M. Solimannejad, S. Scheiner Mol. Phys. 2009 107 713-719


249. Identification of Spectroscopic Patterns of CH--O H-Bonds in Dipeptides S. Scheiner J. Phys. Chem. B 2009 113 10421-10427 250. Ingredients Necessary for Proton Transfer in Enzymes S. Scheiner Isr. J. Chem. 2009 49 139-147 251. Existence and Characterization of HOO-HOOOH Radical-Molecule Complexes: A

computational study M. Solimannejad, S. Massahi, S. Scheiner J. Mol. Struct., Theochem, 2009 913 50-53

252. Theoretical Analysis of the Contributions Made by CH··O H-bonds to Protein Structure S. Scheiner Curr. Org. Chem. 2010 14 106-128 253. Cooperativity of Multiple H-Bonds in Influencing Structural and Spectroscopic Features of

the Peptide Unit of Proteins S. Scheiner J. Mol. Struct. 2010 976 49-55

254. Unconventional H-bonds: SH···N Interaction M. Solimannejad, S. Scheiner Int. J. Quantum Chem. 2010 110 in press

255. Effect of CH··O Hydrogen Bond Length on the Geometric and Spectroscopic Features of

the Peptide Unit of Proteins S. Scheiner Int. J. Quantum Chem. 2010 110 in press

256. Definition of the Hydrogen Bond E. 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. Nesbitt

Pure and Applied Chemistry (submitted) 257. IR Characterization of Tip-Functionalized Single-Wall Carbon Nanotubes T. Kar, S. Patnaik, H. Bettinger, A. Roy, S. Scheiner J. Phys. Chem. (submitted) 258. Analysis of the Reactivities of Protein C-H Bonds to H Atom Abstraction by OH Radical S. Scheiner, T. Kar J. Am. Chem. Soc. (submitted)


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