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Steve Scheiner

Profile Picture

Computational Chemistry

Professor

Contact Information

Office Location: ML 361
DialPhone: (435) 797-7419
SendEmail: steve.scheiner@usu.edu


Educational Background

PhD, Chemical Physics, Harvard University, 1976
Other, Chemistry, Harvard University, 1974
BS, Chemistry, City College of New York, 1972

Biography

Weizmann Postdoctoral Fellow, Ohio State, 1976-78; Professor, Southern Illinois University, 1978-2000


Teaching Interests

physical and quantum chemistry, computational chemistry

Research Interests

noncovalent interactions, including H-bonds, halogen, chalcogen, pnicogen, tetrel, and aerogen bonds

Awards

IUPAC Fellow, 2011

IUPAC

D. Wynne Thorne Career Research Award, 2010

Utah State University

H-Index Exceeds 50 on National Registry of Chemical Reesearchers, 2008

Outstanding Scholar Award, 1993

Southern Illinois University

Kaplan Research Award, 1989

College of Science Researcher Award, 1986


Publications - Abstracts

    Publications - Books & Book Chapters

      Books

    • Scheiner, S.I, Scheiner, S., (2015). Noncovalent Forces. Springer
    • Scheiner, S.I, (1997). Molecular Interactions. From van der Waals to Strongly Bound Complexes. Wiley Press
    • Book Chapters

    • Scheiner, S.I, Novoa, J.J, (2017). The Nature of the Hydrogen Bond from a Theoretical Perspective: Intermolecular Interactions in Crystals: Fundamentals of Crystal Engineering. RSC Publishing
    • Scheiner, S.I, Grabowski, S.J, (2016). Dissection of the Factors Affecting Formation of a CH∙∙∙O H-bond. A Case Study: Analysis of Hydrogen Bonds in Crystals. MDPI Press
    • Scheiner, S.I, Scheiner, S., (2015). Introduction to the Volume: Noncovalent Forces. Springer *
    • Scheiner, S.I, Scheiner, S., (2015). The CH--O H-bond as a determining factor in molecular structure: Noncovalent Forces. Springer *
    • Scheiner, S.I, (2008). Solvation of Hydrogen Bonded Systems: CH••O, OH••O, and Cooperativity: Computational Methods and Applications, Springer Series: Challenges and Advances in Computational Chemistry and Physics.

    * Has not been peer reviewed

    Publications - Fact Sheets

      * Has not been peer reviewed

      Publications - Curriculum

        * Has not been peer reviewed

        Publications - Journal Articles

          Academic Journal

        • Zierkiewicz, W., Michalczyk, M., Scheiner, S.I, (2018). Aerogen bonds formed between AeOF2 (Ae = Kr, Xe) and diazines: comparisons between [sigma]-hole and [small pi]-hole complexes. Phys. Chem. Chem. Phys., 20:7, 4676-4687.
        • Zierkiewicz, W., Michalczyk, M., Scheiner, S.I, (2018). Comparison between Tetrel Bonded Complexes Stabilized by σ and π Hole Interactions. Molecules, 23:6
        • Scheiner, S.I, (2018). Comparison of Various Means of Evaluating Molecular Electrostatic Potentials for Noncovalent Interactions. Journal of Computational Chemistry, 39:9, 500--510.
        • Hui‐Li, X., Li Qing‐Zhong, , Scheiner, S.I, (2018). Effect of Magnesium Bond on the Competition Between Hydrogen and Halogen Bonds and the Induction of Proton and Halogen Transfer. ChemPhysChem, 19:12, 1456-1464.
        • Scheiner, S.I, Jia, L., (2018). Halogen, Chalcogen, and Pnicogen Bonding Involving Hypervalent Atoms. Chemistry – A European Journal, 24:32, 8167-8177.
        • Zierkiewicz, W., Michalczyk, M., Scheiner, S.I, (2018). Implications of monomer deformation for tetrel and pnicogen bonds. Phys. Chem. Chem. Phys., 20:13, 8832-8841.
        • Scheiner, S.I, (2018). Steric Crowding in Tetrel Bonds. The Journal of Physical Chemistry A, 122:9, 2550-2562.
        • Scheiner, S.I, (2018). Tetrel Bonding as a Vehicle for Strong and Selective Anion Binding. Molecules, 23:5
        • Wei, Y., Li, Q., Scheiner, S.I, (2018). The π‐Tetrel Bond and its Influence on Hydrogen Bonding and Proton Transfer. ChemPhysChem, 19:6, 736-743.
        • Scheiner, S.I, adhikari, u., moss, j., (2018). Thermodynamic Measures of Binding Strength in Pnicogen, Chalcogen, Halogen, and Hydrogen Bonds. Int. J. Chem. Model., 8, 281-291.
        • Scheiner, S.I, (2017). Assembly of Effective Halide Receptors from Components. Comparing Hydrogen, Halogen, and Tetrel Bonds. The Journal of Physical Chemistry A, 121:18, 3606-3615.
        • Kar, T., Grüninger, P., Scheiner, S.I, Bettinger, H.F, Roy, A.K, (2017). Can HCCH/HBNH Break B═N/C═C Bonds of Single-Wall BN/Carbon Nanotubes at Their Surface?. The Journal of Physical Chemistry C, 121:46, 26044-26053.
        • Scheiner, S.I, (2017). Comparison of halide receptors based on H, halogen, chalcogen, pnicogen, and tetrel bonds. Faraday Discuss., 203:0, 213-226.
        • Liu, M., Li, Q., Scheiner, S.I, (2017). Comparison of tetrel bonds in neutral and protonated complexes of pyridineTF3 and furanTF3 (T = C, Si, and Ge) with NH3. Phys. Chem. Chem. Phys., 19:7, 5550-5559.
        • Scheiner, S.I, (2017). Halogen Bonds Formed between Substituted Imidazoliums and N Bases of Varying N-Hybridization. Molecules, 22:10
        • Kasende, O.E, Matondo, A., Muya, J.T, Scheiner, S.I, (2017). Interactions between temozolomide and guanine and its S and Se-substituted analogues. International Journal of Quantum Chemistry, 117:3, 157–169.
        • Scheiner, S.I, (2017). Monitoring the Charge Distribution during Proton and Sodium Ion Conduction along Chains of Water Molecules and Protein Residues. Israel Journal of Chemistry, 57:5, 385–392.
        • Kar, T., Adhikari, U., Scheiner, S.I, Roy, A.K, Parreira, R.L, de S. Bergamo, Pedro A., , Caramori, G.F, Schneider, F.S, (2017). Solvation Enhances the Distinction between Carboxylated Armchair and Zigzag Single-Wall Carbon Nanotubes (SWNT-COOH). The Journal of Physical Chemistry C, 121:17, 9516-9527.
        • Scheiner, S.I, (2017). Special Issue: Intramolecular Hydrogen Bonding 2017. Molecules, 22:9 *
        • Scheiner, S.I, (2017). Systematic Elucidation of Factors That Influence the Strength of Tetrel Bonds. The Journal of Physical Chemistry A, 121:29, 5561-5568.
        • Scheiner, S.I, (2016). Assessment of the Presence and Strength of H-Bonds by Means of Corrected NMR. Molecules, 21:11, 1426.
        • Nepal, B., Scheiner, S.I, (2016). Building a Better Halide Receptor. Optimum Choice of Spacer, Binding Unit, and Halosubstitution. ChemPhysChem, 17, 836-844.
        • nziko, v., Scheiner, S.I, (2016). Catalysis of the Aza-Diels-Alder Reaction by Hydrogen and Halogen Bonds. J. Org. Chem. , 81, 2589-2597.
        • Nziko, V., Scheiner, S.I, (2016). Comparison of π-Hole Tetrel Bonding with σ-Hole Halogen Bonds in Complexes of XCN (X = F, Cl, Br, I) and NH3. Phys. Chem. Chem. Phys. , 18, 3581-3590.
        • de Paul N. Nziko, Vincent, , Scheiner, S.I, (2016). Effects of Angular Deformation on the Energetics of the SN2 Reaction. European Journal of Organic Chemistry, 2016:23, 3964–3968.
        • Nepal, b., Scheiner, S.I, (2016). Enhancing the Reduction Potential of Quinones via Complex Formation. J. Org. Chem. , 81, 4316-4324.
        • Kasende, O., nziko, v., Scheiner, S.I, (2016). H-bonding and Stacking Interactions between Chloroquine and Temozolomide. Int. J. Quantum. Chem. , 116, 1196-1204.
        • Scheiner, S.I, (2016). Highly Selective Halide Receptors Based on Chalcogen, Pnicogen, and Tetrel Bonds. Chemistry – A European Journal, 22:52, 18850–18858.
        • Kasende, O.E, Muya, J.T, Paul N. Nziko, Vincent, , Scheiner, S.I, (2016). Hydrogen bonded and stacked geometries of the temozolomide dimer. Journal of Molecular Modeling, 22:4, 1–9.
        • kasende, O., Matondo, A., Muya, J.T, Scheiner, S.I, (2016). Interaction Between Temozolomide and HCl: Preferred Binding Sites. Comp. Theor. Chem., 1075, 82-86.
        • Kasende, O.E, Nzuwah-Nziko, Vincent de Paul, , Scheiner, S.I, (2016). Interactions between temozolomide and quercetin. Structural Chemistry, 27:5, 1577–1588.
        • Kasende, O.E, Vincent de Paul N. Nziko, , Scheiner, S.I, (2016). Interactions of Nucleic Acid Bases with Temozolomide. Stacked, Perpendicular, and Coplanar Heterodimers. The Journal of Physical Chemistry B, 120:35, 9347-9361.
        • Scheiner, S.I, (2016). Interpretation of Spectroscopic Markers of Hydrogen Bonds. ChemPhysChem, 17:14, 2263–2271.
        • Nepal, b., Scheiner, S.I, (2016). NX∙∙Y Halogen Bonds. Comparison with NH∙∙Y H-bonds and CX∙∙Y Halogen Bonds. Phys. Chem. Chem. Phys., 18, 18015-18023.
        • Torres, A.M, Scheiner, S.I, Roy, A.K, Garay-Tapia, A.M, Bustamante, J., Kar, T., (2016). Segmentation and additive approach: A reliable technique to study noncovalent interactions of large molecules at the surface of single-wall carbon nanotubes. Journal of Computational Chemistry, 37:21, 1953–1961.
        • fick, r., kroner, g., nepal, b., magnani, r., Horowitz, s., Houtz, R., Scheiner, S.I, Trievel, R., (2016). Sulfur - Oxygen Chalcogen Bonding Mediates AdoMet Recognition in the Lysine Methyltransferase SET7/9. ACS Chem. Biol., 11, 748-754.
        • Driver, R.W, Claridge, T.D, Scheiner, S.I, Smith, M.D, (2016). Torsional and Electronic Factors Control the C−H⋅⋅⋅O Interaction. Chemistry – A European Journal, 22:46, 16513–16521.
        • Nepal, B., Scheiner, S.I, (2015). Angular Dependence of Hydrogen Bond Energy in Neutral and Charged Systems containing CH and NH Proton Donors. Chem. Phys. Lett. , 630, 6-11.
        • Nepal, B., Scheiner, S.I, (2015). Anionic CH∙∙X- Hydrogen Bonds. Origin of their Strength, Geometry, and Other Properties. Chem. Eur. J. , 21, 1474-1481.
        • Sundaram, R., Scheiner, S.I, Roy, A., Kar, T., (2015). B=N Bond Cleavage and BN Ring-Expansion at the Surface of Boron Nitride Nanotubes by Iminoborane (HBNH). J. Phys. Chem. C , 119, 3253-3259.
        • azofra, l., Alkorta, I., Scheiner, S.I, (2015). Chalcogen Bonds in Complexes of SOXY (X, Y = F, Cl) with Nitrogen Bases. J. Phys. Chem. A , 119, 535-541.
        • Scheiner, S.I, (2015). Comparison of CH∙∙O, SH∙∙O, Chalcogen, and Tetrel Bonds Formed by Neutral and Cationic Sulfur-Containing Compounds. J. Phys. Chem. A , 119, 9189-9199.
        • Nepal, B., Scheiner, S.I, (2015). Competitive Halide Binding by Halogen Versus Hydrogen Bonding: Bis-triazole Pyridinium. Chemistry – A European Journal, 21:38, 13330–13335.
        • Scheiner, S.I, (2015). Dissection of the Factors Affecting Formation of a CH∙∙∙O H-bond. A Case Study. Crystals, 5, 327-345.
        • nziko, v.d, Scheiner, S.I, (2015). Interactions between Thiourea and Imines. Prelude to Catalysis. J. Org. Chem., 54, 10334–10341.
        • Nziko, v.d, Scheiner, S.I, (2015). Intramolecular S∙∙O Chalcogen Bond as Stabilizing Factor in Geometry of Substituted Phenyl-SF3 Molecules. J. Org. Chem. , 80, 2356-2363.
        • Nepal, B., Scheiner, S.I, (2015). Long-Range Behavior of Noncovalent Bonds. Neutral and Charged H-Bonds, Pnicogen, Chalcogen, and Halogen Bonds. Chem. Phys., 456, 34-40.
        • nepal, b., Scheiner, S.I, (2015). Microsolvation of Anions by Molecules Forming CH∙∙X- Hydrogen Bonds. Chem. Phys. , 463, 137-144.
        • Kasende, O., Muya, J.T, Scheiner, S.I, (2015). Regioselectivity of the Interaction of Temozolomide with Borane and Boron Trifloride. Struct. Chem., 26, 1359-1365.
        • Sundaram, R., Scheiner, S.I, Roy, A., Kar, T., (2015). Site and chirality selective chemical modifications of boron nitride nanotubes (BNNTs) via Lewis acid–base interactions. Phys. Chem. Chem. Phys., 17, 3850-3866.
        • Kar, T., Scheiner, S.I, Roy, A., (2015). Structure and properties of [8]BN-circulenes - inorganic analogous of [8]circulenes. J. Phys. Chem. C, 119, 15541-15546.
        • nepal, b., Scheiner, S.I, (2015). Substituent Effects on the Binding of Halides by Neutral and Dicationic Bis-Triazolium Receptors. J. Phys. Chem. A, 119 , 13064–13073.
        • nziko, v., Scheiner, S.I, (2015). S∙∙π Chalcogen Bonds between SF2 or SF4 and C-C Multiple Bonds. J. Phys. Chem. A, 119, 5889-5897.
        • azofra, l., Scheiner, S.I, (2015). Tetrel, Chalcogen, and CH∙∙O Hydrogen Bonds in Complexes Pairing Carbonyl-Containing Molecules with 1, 2, and 3 Molecules of CO2. J. Chem. Phys. , 142, 034307.
        • Scheiner, S.I, (2015). The Interplay between Charge Transfer, Rehybridization, and Atomic Charges in the Internal Geometry of Subunits in Noncovalent Interactions. Int. J. Quantum Chem., 115, 28-33.
        • Azofra, L., Alkorta, I., Scheiner, S.I, (2014). An Exploration of the Ozone Dimer Potential Energy Surface. J. Chem. Phys., 140, 244311.
        • nziko, v., Scheiner, S.I, (2014). Chalcogen Bonding between Tetravalent SF4 and Amines. J. Phys. Chem. A, 118, 10849–10856.
        • Lone, B., Scheiner, S.I, Kar, T., (2014). Competition between Carboxylic and Phenolic Groups for the Preferred Sites at the Periphery of Graphene – A DFT study. Carbon, 80, 405-418.
        • adhikari, u., Scheiner, S.I, (2014). Competition between Lone Pair-π, Halogen Bond, and Hydrogen Bond in Adducts of Water with Perhalogenated Alkenes C2ClnF4-n (n = 0-4). Chem. Phys., 440, 53-63.
        • Azofra, L., Scheiner, S.I, (2014). Complexation of n SO2 Molecules (n=1,2,3) with Formaldehyde and Thioformaldehyde. J. Chem. Phys., 140, 034302.
        • Scheiner, S.I, Azofra, l., (2014). Complexes Containing CO2 and SO2. Mixed Dimers, Trimers and Tetramers. Phys Chem. Chem. Phys., 16, 5142-5149.
        • Adhikari, U., Scheiner, S.I, Roy, A.K, Kar, T., (2014). Do phenolic and carboxylic groups coexist at the tips of oxidized single-wall carbon nanotubes (o-SWNTs)?. Carbon, 73, 194-205.
        • Nepal, B., Scheiner, S.I, (2014). Effect of Ionic Charge upon the CH∙∙π Hydrogen Bond. J. Phys. Chem. A, 118, 9575-9587.
        • Scheiner, S.I, Adhikari, U., (2014). Effects of Charge and Substituent on the S•••N Chalcogen Bond. J. Phys. Chem. A, 118, 3183-3192.
        • kasende, o., Matondo, A., Muzomwe, M., Scheiner, S.I, Muya, J.T, (2014). Interaction between Temozolomide and Water: Preferred Binding Sites. Comp. Theor. Chem., 1034, 26-31.
        • Horowitz, S., Adhikari, U., Dirk, L., Del Rizzo, P.A, Mehl, R.A, Houtz, R.L, Al-Hashimi, H.M, Scheiner, S.I, Trievel, R.C, (2014). Manipulating Unconventional CH-based Hydrogen Bonding in a Methyltransferase via Unnatural Amino Acid Mutagenesis. ACS Chemical Biology, 9, 1692-1697.
        • Azofra, l., Alkorta, I., Scheiner, S.I, (2014). Noncovalent Interactions in Dimers and Trimers of SO3 and CO. Theor. Chem. Acc., 133, 1586.
        • Scheiner, S.I, Azofra, l., Alkorta, i., (2014). Strongly Bound Noncovalent (SO3)n:H2CO Complexes (n = 1, 2). Phys. Chem. Chem. Phys. , 16, 18974-18981.
        • Scheiner, S.I, azofra, l., (2014). Substituent Effects in the Noncovalent Bonding of SO2 to Molecules containing a Carbonyl Group. The Dominating Role of the Chalcogen Bond. J. Phys. Chem. A, 118, 3835–3845.
        • Horowitz, S., Dirk, L., Yesselman, J., Nimtz, J., Adhikari, U., Mehl, R., Scheiner, S.I, Houtz, R., Al-Hashimi, H., Trievel, R., (2013). Conservation and Functional Importance of Carbon-Oxygen Hydrogen Bonding in AdoMet-dependent Methyltransferases. J. Am. Chem. Soc., 135, 15536-15548.
        • Scheiner, S.I, (2013). Detailed Comparison of the Pnicogen Bond with Chalcogen, Halogen and Hydrogen Bonds. Int. J. Quantum Chem., 113, 1609-1620.
        • Scheiner, S.I, Adhikari, U., (2013). First Steps in Growth of a Polypeptide Toward β-Sheet Structure. J. Phys. Chem. B, 117, 11575-11583.
        • Adhikari, U., Scheiner, S.I, (2013). Preferred Configurations of Peptide-Peptide Interactions. J. Phys. Chem. A, 117, 489-496.
        • Scheiner, S.I, (2013). Sensitivity of Noncovalent Bonds to Intermolecular Separation: Hydrogen, Halogen, Chalcogen, and Pnicogen Bonds. Cryst. Eng. Comm. , 15, 3119-3124.
        • Kar, T., Scheiner, S.I, Adhikari, U., Roy, A., (2013). Site Preferences of Carboyxl Groups on the Periphery of Graphene and their Characteristic IR Spectra. J Phys. Chem. C, 117, 18206-18215.
        • Adhikari, U., Scheiner, S.I, (2013). The Magnitude and Mechanism of Charge Enhancement of CH••O H-bonds. J. Phys. Chem. A, 117, 10551-10562.
        • Scheiner, S.I, (2013). The Pnicogen Bond: Its Relation to Hydrogen, Halogen, and Other Noncovalent Bonds. Acc. Chem. Res., 46, 280-288.
        • Jones, C., Baruah, P., Thompson, A., Scheiner, S.I, Smith, M., (2012). Can a C-H•••O interaction be a determinant of conformation?. J. Am. Chem. Soc. , 134, 12064-12071.
        • Scheiner, S.I, adhikari, u., (2012). Contributions of Various Noncovalent Bonds to the Interaction between an Amide and S-Containing Molecules. ChemPhysChem, 13, 3535-3541.
        • Scheiner, S.I, Adhikari, U., (2012). Effects of Carbon Chain Substituent on the P•••N Noncovalent Bond. Chem. Phys. Lett., 536, 30-33.
        • Scheiner, S.I, (2012). Evaluation of DFT Methods to Study Reactions of Benzene with OH Radical . Int. J. Quantum Chem., 112, 1879-1886.
        • Scheiner, S.I, (2012). Extrapolation to the Complete Basis Set Limit for Binding Energies of Noncovalent Interactions. Comput. Theor. Chem., 998, 9-13.
        • Kar, T., Scheiner, S.I, Roy, A.K, (2012). Reliability of Approximate Methods to Study Tip-Functionalized Single-Wall Carbon Nanotubes. J. Phys. Chem. C, 116, 25401–25406.
        • Scheiner, S.I, upendra, a., (2012). Sensitivity of Pnicogen, Chalcogen, Halogen and H-Bonds to Angular Distortions. Chem. Phys. Lett. , 532, 31-35.
        • Scheiner, S.I, upendra, a., (2012). Substituent Effects on Cl•••N, S•••N, and P•••N Noncovalent Bonds. J. Phys. Chem. A, 116, 3487-3497.
        • Chen, S., Scheiner, S.I, Kar, T., Adhikari, U., (2012). Theoretical study on relationship between structure of mercapto-triazole derivatives and inhibition performance. Int. J. Electrochem. Sci. , 7, 7128-7139.
        • Kar, T., Scheiner, S.I, Roy, A., Bettinger, H., (2012). Unusual Low-Vibrational CO Mode of COOH Can Distinguish between Carboxylated Zigzag and Armchair Single-Wall Carbon Nanotubes. J. Phys. Chem. C, 116, 26072-26083.
        • Scheiner, S.I, (2011). A New Noncovalent Force: Comparison of P∙∙∙N Interaction with Hydrogen and Halogen Bonds. Journal of Chemical Physics, 134
        • Scheiner, S.I, Adhikari, U., (2011). Abilities of Different Electron Donors (D) to Engage in a P∙∙∙D Noncovalent Interaction. J. Phys. Chem. A , 115, 11101 - 11110.
        • Scheiner, S.I, (2011). Can Two Trivalent N Atoms Engage in a Direct N∙∙∙N Noncovalent Interaction?. Chem. Phys. Lett. , 514, 32-35.
        • Scheiner, S.I, Adhikari, U., (2011). Comparison of P∙∙∙D (D=P,N) with Other Noncovalent Bonds in Molecular Aggregates. J. Chem. Phys. , 135, 184306.
        • Arunan, E., Desiraju, G.R, Klein, R.A, Sadlej, J., Scheiner, S.I, Alkorta, I., Clary, D.C, Crabtree, R.H, Dannenberg, J.J, Hobza, P., Kjaergaard, H.G, Legon, A.C, Mennucci, B., Nesbitt, D.J, (2011). Definition of the Hydrogen Bond: An Account. Pure and Applied Chemistry, 83, 1619-1636.
        • Arunan, E., Desiraju, G.R, Klein, R.A, Sadlej, J., Scheiner, S.I, Alkorta, I., Clary, D.C, Crabtree, R.H, Dannenberg, J.J, Hobza, P., Kjaergaard, H.G, Legon, A.C, Mennucci, B., Nesbitt, D.J, (2011). Definition of the Hydrogen Bond: IUPAC Recommendations. Pure and Applied Chemistry, 83, 1637-1641.
        • Scheiner, S.I, (2011). Effects of Multiple Substitution upon the P∙∙∙N Noncovalent Interaction. Chem. Phys. , 387, 79-84.
        • Scheiner, S.I, (2011). Effects of Substituents upon the P∙∙∙N Noncovalent Interaction: The Limits of Its Strength. J. Phys. Chem. A, 115, 11202-11209.
        • Scheiner, S.I, Evaluation of DFT Methods to Study Reactions of Benzene with OH Radical . International Journal of Quantum Chemistry
        • Scheiner, S.I, (2011). On the Properties of X∙∙∙N Noncovalent Interactions for First, Second and Third-Row X Atoms. Journal of Chemical Physics, 134, 164313.
        • Solimannejad, M., Gharabaghi, M., Scheiner, S.I, (2011). SH∙∙∙N and SH∙∙∙P Blue-Shifting H-Bonds and N∙∙∙P Interactions in Complexes Pairing HSN with Amines and Phosphines. Journal of Chemical Physics, 134
        • Scheiner, S.I, Adhikari, U., (2011). The S∙∙∙N Noncovalent Interaction: Comparison with Hydrogen and Halogen Bonds. Chem. Phys. Lett, 514, 36-39.
        • Solimannejad, M., Scheiner, S.I, (2011). Unconventional H-Bonds: SH∙∙∙N Interaction. International Journal of Quantum Chemistry, 111, 3196-3200.
        • Scheiner, S.I, (2011). Weak H-bonds. Comparisons of CH∙∙∙O to NH∙∙∙O in Proteins and PH∙∙∙N to Direct P∙∙∙N Interactions. Physical Chemistry Chemical Physics, 13, 13860 - 13872.
        • Scheiner, S.I, Adhikari, U., (2011). The S∙∙∙N Noncovalent Interaction: Comparison with Hydrogen and Halogen Bonds. Chem. Phys. Lett., 514, 36-39.
        • Scheiner, S.I, Kar, T., (2010). Analysis of the Reactivities of Protein C-H Bonds to H Atom Abstraction by OH Radical . Journal of the American Chemical Society, 132, 16450-16459.
        • Scheiner, S.I, (2010). Cooperativity of Multiple H-Bonds in Influencing Structural and Spectroscopic Features of the Peptide Unit of Proteins. Journal of Molecular Structure, 976, 49-55.
        • Scheiner, S.I, (2010). Effect of CH∙∙O Hydrogen Bond Length on the Geometric and Spectroscopic Features of the Peptide Unit of Proteins . International Journal of Quantum Chemistry, 110, 2775-2783.
        • Kar, T., Patnaik, S., Bettinger, H., Roy, A., Scheiner, S.I, (2010). IR Characterization of Tip-Functionalized Single-Wall Carbon Nanotubes . Journal of Physical Chemistry C, 114, 20955-20961.
        • Scheiner, S.I, (2010). Theoretical Analysis of the Contributions Made by CH∙∙O H-bonds to Protein Structure. Current Organic Chemistry, 14, 106-128.
        • Solimannejad, M., Massahi, S., Scheiner, S.I, (2009). Existence and Characterization of HOO-HOOOH Radical-Molecule Complexes: A computational study. Journal of Molecular Structure: Theochem, 913, 50-53.
        • Scheiner, S.I, (2009). Identification of Spectroscopic Patterns of CH--O H-Bonds in Dipeptides. Journal of Physical Chemistry B, 113, 10421-10427.
        • Scheiner, S.I, (2009). Ingredients Necessary for Proton Transfer in Enzymes. Israel Journal of Chemistry, 49, 139-147.
        • Solimannejad, M., Scheiner, S.I, (2009). Nature of Interactions in Open-Shell Complexes Pairing H2X with HXX, X=S,O. Molecular Physics, 107, 713-719.
        • Scheiner, S.I, Seybold, P.G, (2009). Quantum Chemical Analysis of the Energetics of the anti- and gauche- Conformers of Ethanol. Structural Chemistry, 20, 46-48.
        • Jenkins, H.D, Liebman, J.F, Ponkivar, M., Scheiner, S.I, (2009). The Heat Capacities and Standard Entropies of Corresponding Potassium and Ammonium Ion Species: Is There a Constant Difference?. Structural Chemistry, 20, 31-35.
        • Scheiner, S.I, (2008). Analysis of Catalytic Mechanism of Serine Proteases. Viability of Ring-Flip Hypothesis. Journal of Physical Chemistry B, 112, 6837-6846.
        • Kryachko, E.S, Scheiner, S.I, (2008). Bonding Rearrangements of Hydrogen Bonded Complexes involving Alkynes. Journal of Physical Chemistry A, 112, 1940-1945.
        • Scheiner, S.I, (2008). Complexes Pairing Hypohalous Acids with Nitrosyl Hydride. Blue Shift of a NH Bond that is Uninvolved in a H-bond. Journal of Physical Chemistry A, 112, 4120-4124.
        • Kar, T., Bettinger, H., Scheiner, S.I, Roy, A.K, (2008). Noncovalent π-π Stacking and CH--π Interactions of Aromatics on the Surface of Single-Wall Carbon Nanotubes (SWNTs) - A MP2 Study. Journal of Physical Chemistry C, 112, 20070-20075.
        • Liao, M.S, Watts, J.D, Gorun, S.M, Scheiner, S.I, Huang, M.J, (2008). Structure and Properties of Perfluoroalkylated Phthalocyanines. A Theoretical Study. Journal of Theoretical Computational Chemistry, 7:541-563
        • Kar, T., Scheiner, S.I, Roy, A.K, (2008). The Effect on Acidity of Size and Shape of Carboxylated Single-Wall Carbon Nanotubes. A DFT-SLDB Study. Chemical Physics Letters, 460, 225-229.
        • Kar, T., Scheiner, S.I, (2006). Cooperativity of Conventional and Unconventional Hydrogen Bonds involving Imidazole. Int. J. Quantum Chem., 106:4, 843-851.
        • Scheiner, S.I, Kar, T., (2005). Effect of Solvent upon CH••O Hydrogen Bonds with Implications for Protein Folding. J. Phys. Chem B , 109, 3681-3689 .
        • Liao, M., Watts, J.D, Huang, M., Gorun, S.M, Kar, T., Scheiner, S.I, (2005). Effects of Peripheral Substituents on the Electronic Structure and Properties of Unligated and Ligated Metal Phthalocyanines, Metal = Fe, Co, Zn. J Comp Theo Chem , 1, 1201-1210.
        • Pattanayak, J., Kar, T., Scheiner, S.I, (2004). 72. Substitution Patterns in Mono BN-fullerenes: Cn ( n=20,24,28,32,36 and 40). J. Phys. Chem., A, 108, 7681-7685.
        • Liao, M., Kar, T., Scheiner, S.I, (2004). Actinyls in expanded porphyrin. A relativistic density functional study. J. Phys. Chem. A, 108:15, 3056-3063.
        • Kar, T., Scheiner, S.I, (2004). Comparison of Cooperativity in C-H---O and OH---O hydrogen bonds. J. Phys. Chem. A , 108, 9161-9168.
        • Liao, M., Gorun, S.M, Kar, T., Scheiner, S.I, (2004). Effects of Peripheral Substituents and Axial Ligands on the Electronic Structure and Properties of Iron Phthalocyanine. Inorg. Chem., 43, 7151-7161.
        • Kar, T., Pattanayak, J., Scheiner, S.I, (2003). 65. Rules of BN substitution in BCN fullerenes. Separate BN and C zones. J. Phys. Chem , 107, 8630-8637.
        • Kar, T., Scheiner, S.I, (2003). Comparison between hydrogen and dihydrogen bonds among H3BNH3, H2BNH2 and NH3. J. Chem. Phys., 119, 1473-1482.
        • Kar, T., Pattayanak, J., Scheiner, S.I, (2002). BN-substitution of Fullerenes: C60 to C12B24N24 CBN-ball. J. Phys. Chem. A , 106, 2970-2978.
        • Scheiner, S.I, Kar, T., Pattanayak, J., (2002). Comparison of Various Types of Hydrogen Bonds Involving Aromatic Amino Acids. J. Am. Chem. Soc. , 124, 13257-13264.
        • Scheiner, S.I, Kar, T., (2002). Red versus Blue-Shifting Hydrogen Bonds: Are There Fundamental Distinctions? . J. Phys. Chem. A , 106, 1784-1789.
        • Scheiner, S.I, Kar, T., (2002). Substituent effects upon protonation-induced red shift of phenyl-pyridine copolymers. J. Phys. Chem. B , 106, 534-539.
        • Scheiner, S.I, Grabowski, s.J, Kar, T., (2001). Influence of Hybridization and Substitution upon the Properties of the CH•••O Hydrogen Bond. J. Phys. Chem. A , 105, 10607-10612.

        * Has not been peer reviewed

        Publications - Literary Journal

          * Has not been peer reviewed

          Publications - MultiMedia

            * Has not been peer reviewed

            Publications - Technical Reports

              * Has not been peer reviewed

              Publications - Translations & Transcripts

                Publications - Other

                  Other

                • Scheiner, S.I, (2012). Introduction to Radicals Issue. Int. J. Quantum Chem.

                * Has not been peer reviewed

                Scheduled Teaching

                CHEM 3070 - Physical Chemistry, Spring 2018

                CHEM 7800 - Seminar, Spring 2018

                CHEM 5100 - Computational Chemistry, Fall 2017

                CHEM 1210 - Principles of Chemistry I, Spring 2017

                CHEM 7800 - Seminar, Spring 2017

                CHEM 6010 - Quantum Chemistry, Fall 2016

                CHEM 7800 - Seminar, Fall 2016

                CHEM 1210 - Principles of Chemistry I, Spring 2016

                CHEM 5100 - Computational Chemistry, Fall 2015

                CHEM 1210 - Principles of Chemistry I, Spring 2015

                CHEM 6010 - Quantum Chemistry, Fall 2014

                CHEM 3070 - Physical Chemistry, Spring 2014

                CHEM 7800 - Seminar, Spring 2014

                CHEM 7800 - Seminar, Fall 2013

                CHEM 7030 - Special Topics in Physical Chemistry (Topic), Fall 2013

                CHEM 6010 - Quantum Chemistry, Spring 2013

                CHEM 5070 - Biophysical Chemistry, Fall 2012

                CHEM 3070 - Physical Chemistry, Spring 2012

                CHEM 5070 - Biophysical Chemistry, Fall 2011

                CHEM 7970 - DISSERTATION RSRCH, Spring 2011

                CHEM 1210 - PRIN OF CHEMISTRY I, Spring 2011

                CHEM 1210 - RECITATION, Spring 2011

                CHEM 1210 - RECITATION, Spring 2011

                CHEM 1210 - RECITATION, Spring 2011

                CHEM 1210 - RECITATION, Spring 2011

                CHEM 1210 - RECITATION, Spring 2011

                CHEM 1210 - RECITATION, Spring 2011

                CHEM 1210 - RECITATION, Spring 2011

                CHEM 1210 - RECITATION, Spring 2011

                CHEM 5070 - Biophysical Chemistry, Fall 2010


                Graduate Students Mentored

                Sandra Lundell, Chemistry & Biochemistry 2018
                Vincent Nziko, Chemistry & Biochemistry, August 2011 2017
                Binod Nepal, Chemistry & Biochemistry, August 2011 2016
                Upendra Adhikari, Chemistry & Biochemistry, August 2010 - March 2014