Stephen I. Scheiner - Publications

Affiliations: 
1978-2000 Southern Illinois University, Carbondale, IL, United States 
 2000- Utah State University, Logan, UT, United States 
Area:
Computational chemistry
Website:
http://chem.usu.edu/faculty_staff/people/faculty/steve_scheiner

268 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Scheiner S. Coordination of a Central Atom by Multiple Intramolecular Pnicogen Bonds. Inorganic Chemistry. PMID 32496762 DOI: 10.1021/Acs.Inorgchem.0C01177  0.402
2020 Zierkiewicz W, Wysokiński R, Michalczyk M, Scheiner S. On the Stability of Interactions between Pairs of Anions - Complexes of MCl (M=Be, Mg, Ca, Sr, Ba) with Pyridine and CN Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 21: 870-877. PMID 32202369 DOI: 10.1002/Cphc.202000098  0.35
2020 Wang R, Liu H, Li Q, Scheiner S. Xechalcogen aerogen bond. Effect of substituents and size of chalcogen atom. Physical Chemistry Chemical Physics : Pccp. PMID 32031551 DOI: 10.1039/C9Cp06648A  0.46
2020 Zierkiewicz W, Michalczyk M, Scheiner S. Competition between Intra and Intermolecular Triel Bonds. Complexes between Naphthalene Derivatives and Neutral or Anionic Lewis Bases. Molecules (Basel, Switzerland). 25. PMID 32024163 DOI: 10.3390/Molecules25030635  0.396
2020 Scheiner S, Michalczyk M, Wysokiński R, Zierkiewicz W. Structures and energetics of clusters surrounding diatomic anions stabilized by hydrogen, halogen, and other noncovalent bonds Chemical Physics. 530: 110590. DOI: 10.1016/J.Chemphys.2019.110590  0.423
2019 Hou M, Zhu Y, Li Q, Scheiner S. Tuning the competition between hydrogen and tetrel bonds by a magnesium bond. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 31802592 DOI: 10.1002/Cphc.201901076  0.39
2019 Michalczyk M, Zierkiewicz W, Wysokiński R, Scheiner S. Theoretical Studies of IR and NMR Spectral Changes Induced by Sigma-Hole Hydrogen, Halogen, Chalcogen, Pnicogen, and Tetrel Bonds in a Model Protein Environment. Molecules (Basel, Switzerland). 24. PMID 31547416 DOI: 10.3390/Molecules24183329  0.473
2019 Zierkiewicz W, Wysokiński R, Michalczyk M, Scheiner S. Chalcogen bonding of two ligands to hypervalent YF (Y = S, Se, Te, Po). Physical Chemistry Chemical Physics : Pccp. 21: 20829-20839. PMID 31517347 DOI: 10.1039/C9Cp04006D  0.425
2019 Lu J, Scheiner S. Effects of Halogen, Chalcogen, Pnicogen, and Tetrel Bonds on IR and NMR Spectra. Molecules (Basel, Switzerland). 24. PMID 31382402 DOI: 10.3390/Molecules24152822  0.34
2019 Chi Z, Yan T, Li Q, Scheiner S. Violation of Electrostatic Rules: Shifting Balance between Pnicogen Bond and Lone Pair-π Interaction Tuned by Substituents. The Journal of Physical Chemistry. A. PMID 31368707 DOI: 10.1021/Acs.Jpca.9B06864  0.458
2019 Hou M, Li Q, Scheiner S. Comparison between Hydrogen and Halogen Bonds in Complexes of 6-OX-Fulvene with Pnicogen and Chalcogen Electron Donors. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 31144401 DOI: 10.1002/Cphc.201900340  0.493
2019 Zierkiewicz W, Michalczyk M, Wysokiński R, Scheiner S. On the ability of pnicogen atoms to engage in both σ and π-hole complexes. Heterodimers of ZFCH (Z = P, As, Sb, Bi) and NH. Journal of Molecular Modeling. 25: 152. PMID 31069527 DOI: 10.1007/S00894-019-4031-6  0.339
2019 Fick RJ, Horowitz S, McDole BG, Clay MC, Mehl RA, Al-Hashimi HM, Scheiner S, Trievel RC. Structural and Functional Characterization of Sulfonium Carbon-Oxygen Hydrogen Bonding in the Deoxyamino Sugar Methyltransferase TylM1. Biochemistry. PMID 30810306 DOI: 10.1021/Acs.Biochem.8B01141  0.428
2019 Zierkiewicz W, Michalczyk M, Wysokiński R, Scheiner S. Dual Geometry Schemes in Tetrel Bonds: Complexes between TF₄ (T = Si, Ge, Sn) and Pyridine Derivatives. Molecules (Basel, Switzerland). 24. PMID 30669688 DOI: 10.3390/Molecules24020376  0.304
2019 Scheiner S. Differential Binding of Tetrel-Bonding Bipodal Receptors to Monatomic and Polyatomic Anions. Molecules (Basel, Switzerland). 24. PMID 30634503 DOI: 10.3390/Molecules24020227  0.389
2019 Aakeroy CB, Bryce DL, Desiraju GR, Frontera A, Legon AC, Nicotra F, Rissanen K, Scheiner S, Terraneo G, Metrangolo P, Resnati G. Definition of the chalcogen bond (IUPAC Recommendations 2019) Pure and Applied Chemistry. 91: 1889-1892. DOI: 10.1515/Pac-2018-0713  0.302
2019 Scheiner S. On the capability of metal–halogen groups to participate in halogen bonds Crystengcomm. 21: 2875-2883. DOI: 10.1039/C9Ce00496C  0.431
2019 Hou M, Li Q, Scheiner S. The ability of a tetrel bond to transition a neutral amino acid into a zwitterion Chemical Physics Letters. 731: 136584. DOI: 10.1016/J.Cplett.2019.07.012  0.497
2019 Scheiner S. Dependence of NMR chemical shifts upon CH bond lengths of a methyl group involved in a tetrel bond Chemical Physics Letters. 714: 61-64. DOI: 10.1016/J.Cplett.2018.10.069  0.443
2019 Scheiner S, Michalczyk M, Zierkiewicz W. Structures of clusters surrounding ions stabilized by hydrogen, halogen, chalcogen, and pnicogen bonds Chemical Physics. 524: 55-62. DOI: 10.1016/J.Chemphys.2019.05.005  0.47
2019 Seif A, Rashidi A, Scheiner S, Azizi K, Kar T. Theoretical insight into a feasible strategy of capturing, storing and releasing toxic HCN at the surface of doped BN-sheets by charge modulation Applied Surface Science. 496: 143714. DOI: 10.1016/J.Apsusc.2019.143714  0.376
2019 Scheiner S. Forty years of progress in the study of the hydrogen bond Structural Chemistry. 30: 1119-1128. DOI: 10.1007/S11224-019-01357-2  0.425
2019 Michalczyk M, Zierkiewicz W, Scheiner S. Interactions of (MY)6 (M = Zn, Cd; Y = O, S, Se) quantum dots with N-bases Structural Chemistry. 30: 1003-1014. DOI: 10.1007/S11224-019-01337-6  0.369
2018 Trievel RC, Scheiner S. Crystallographic and Computational Characterization of Methyl Tetrel Bonding in S-Adenosylmethionine-Dependent Methyltransferases. Molecules (Basel, Switzerland). 23. PMID 30428636 DOI: 10.3390/Molecules23112965  0.433
2018 Michalczyk M, Zierkiewicz W, Scheiner S. Triel-Bonded Complexes between TrR (Tr=B, Al, Ga; R=H, F, Cl, Br, CH ) and Pyrazine. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 19: 3122-3133. PMID 30222909 DOI: 10.1002/Cphc.201800774  0.357
2018 Scheiner S. Ability of IR and NMR Spectral Data to Distinguish between a Tetrel Bond and a Hydrogen Bond. The Journal of Physical Chemistry. A. 122: 7852-7862. PMID 30199248 DOI: 10.1021/Acs.Jpca.8B07631  0.447
2018 Dong W, Li Q, Scheiner S. Comparative Strengths of Tetrel, Pnicogen, Chalcogen, and Halogen Bonds and Contributing Factors. Molecules (Basel, Switzerland). 23. PMID 29996528 DOI: 10.3390/Molecules23071681  0.432
2018 Zierkiewicz W, Michalczyk M, Scheiner S. Comparison between Tetrel Bonded Complexes Stabilized by σ and π Hole Interactions. Molecules (Basel, Switzerland). 23. PMID 29891824 DOI: 10.3390/Molecules23061416  0.505
2018 Scheiner S. Tetrel Bonding as a Vehicle for Strong and Selective Anion Binding. Molecules (Basel, Switzerland). 23. PMID 29751608 DOI: 10.3390/Molecules23051147  0.435
2018 Fick RJ, Clay MC, Vander Lee L, Scheiner S, Al-Hashimi HM, Trievel RC. Water-Mediated Carbon-Oxygen Hydrogen Bonding Facilitates AdoMet Recognition in the Reactivation Domain of Cobalamin-dependent Methionine Synthase. Biochemistry. PMID 29733595 DOI: 10.1021/Acs.Biochem.8B00375  0.318
2018 Scheiner S, Lu J. Halogen, Chalcogen, and Pnicogen Bonding involving Hypervalent Atoms. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29572983 DOI: 10.1002/Chem.201800511  0.527
2018 Li Q, Xu HL, Scheiner S. Effect of Magnesium Bond on the Competition between Hydrogen Bond and Halogen Bond and the Induction of Proton and Halogen Transfer. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 29544030 DOI: 10.1002/Cphc.201800102  0.472
2018 Zierkiewicz W, Michalczyk M, Scheiner S. Implications of monomer deformation for tetrel and pnicogen bonds. Physical Chemistry Chemical Physics : Pccp. PMID 29542785 DOI: 10.1039/C8Cp00430G  0.379
2018 Scheiner S. Steric Crowding in Tetrel Bonds. The Journal of Physical Chemistry. A. PMID 29466007 DOI: 10.1021/Acs.Jpca.7B12357  0.445
2018 Zierkiewicz W, Michalczyk M, Scheiner S. Aerogen bonds formed between AeOF2 (Ae = Kr, Xe) and diazines: comparisons between σ-hole and π-hole complexes. Physical Chemistry Chemical Physics : Pccp. PMID 29345698 DOI: 10.1039/C7Cp08048D  0.479
2017 Li Q, Wei Y, Scheiner S. Pi Tetrel Bond, and its Influence on Hydrogen Bond and Proton Transfer. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 29194887 DOI: 10.1002/Cphc.201701136  0.477
2017 Scheiner S. Comparison of Various Means of Evaluating Molecular Electrostatic Potentials for Noncovalent Interactions. Journal of Computational Chemistry. PMID 29083034 DOI: 10.1002/Jcc.25085  0.348
2017 Aakeröy CB, Alavi S, Beer PD, Beyeh NK, Brammer L, Bryce DL, Clark T, Cottrell SJ, Del Bene JE, Edwards AJ, Esterhuysen C, Friščić T, Guru Row TN, Kennepohl P, Lloyd GO, ... ... Scheiner S, et al. Beyond the halogen bond: general discussion. Faraday Discussions. PMID 28971194 DOI: 10.1039/C7Fd90062G  0.384
2017 Scheiner S. Halogen Bonds Formed between Substituted Imidazoliums and N Bases of Varying N-Hybridization. Molecules (Basel, Switzerland). 22. PMID 28961202 DOI: 10.3390/Molecules22101634  0.495
2017 Scheiner S. Special Issue: Intramolecular Hydrogen Bonding 2017. Molecules (Basel, Switzerland). 22. PMID 28892003 DOI: 10.3390/Molecules22091521  0.437
2017 Scheiner S. Comparison of halide receptors based on H, halogen, chalcogen, pnicogen, and tetrel bonds. Faraday Discussions. PMID 28730190 DOI: 10.1039/C7Fd00043J  0.48
2017 Scheiner S. Systematic Elucidation of Factors that Influence the Strength of Tetrel Bonds. The Journal of Physical Chemistry. A. PMID 28682608 DOI: 10.1021/Acs.Jpca.7B05300  0.47
2017 Scheiner S. Assembly of Effective Halide Receptors from Components. Comparing Hydrogen, Halogen, and Tetrel Bonds. The Journal of Physical Chemistry. A. PMID 28445043 DOI: 10.1021/Acs.Jpca.7B02305  0.441
2017 Liu M, Li Q, Scheiner S. Comparison of tetrel bonds in neutral and protonated complexes of pyridineTF3 and furanTF3 (T = C, Si, and Ge) with NH3. Physical Chemistry Chemical Physics : Pccp. PMID 28165072 DOI: 10.1039/C6Cp07531B  0.469
2017 Kar T, Adhikari U, Scheiner S, Roy AK, Parreira RLT, de S. Bergamo PA, Caramori GF, Schneider FSS. Solvation Enhances the Distinction between Carboxylated Armchair and Zigzag Single-Wall Carbon Nanotubes (SWNT-COOH) The Journal of Physical Chemistry C. 121: 9516-9527. DOI: 10.1021/Acs.Jpcc.6B10676  0.586
2016 Scheiner S. Assessment of the Presence and Strength of H-Bonds by Means of Corrected NMR. Molecules (Basel, Switzerland). 21. PMID 27801801 DOI: 10.3390/Molecules21111426  0.424
2016 Scheiner S. Highly Selective Halide Receptors Based upon Chalcogen, Pnicogen, and Tetrel Bonds. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27740702 DOI: 10.1002/Chem.201603891  0.381
2016 Driver RW, Claridge TD, Scheiner S, Smith MD. Torsional and Electronic Factors Control the C-H⋅⋅⋅O Interaction. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27709689 DOI: 10.1002/Chem.201602905  0.351
2016 Kasende OE, Nziko VP, Scheiner S. Interactions of Nucleic Acid Bases with Temozolomide. Stacked, Perpendicular, and Coplanar Heterodimers. The Journal of Physical Chemistry. B. PMID 27513011 DOI: 10.1021/Acs.Jpcb.6B06150  0.426
2016 Nepal B, Scheiner S. NXY halogen bonds. Comparison with NHY H-bonds and CXY halogen bonds. Physical Chemistry Chemical Physics : Pccp. PMID 27327538 DOI: 10.1039/C6Cp03771B  0.786
2016 Nepal B, Scheiner S. Enhancing the Reduction Potential of Quinones via Complex Formation. The Journal of Organic Chemistry. PMID 27135719 DOI: 10.1021/Acs.Joc.6B00755  0.746
2016 Scheiner S. Interpretation of Spectroscopic Markers of H-Bonds. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 27043717 DOI: 10.1002/Cphc.201600326  0.441
2016 Kasende OE, Muya JT, de Paul N Nziko V, Scheiner S. Hydrogen bonded and stacked geometries of the temozolomide dimer. Journal of Molecular Modeling. 22: 77. PMID 26971506 DOI: 10.1007/S00894-016-2934-Z  0.515
2016 Nziko Vde P, Scheiner S. Catalysis of the Aza-Diels-Alder Reaction by Hydrogen and Halogen Bonds. The Journal of Organic Chemistry. 81: 2589-97. PMID 26907727 DOI: 10.1021/Acs.Joc.6B00344  0.412
2016 Nziko Vde P, Scheiner S. Comparison of π-hole tetrel bonding with σ-hole halogen bonds in complexes of XCN (X = F, Cl, Br, I) and NH3. Physical Chemistry Chemical Physics : Pccp. 18: 3581-90. PMID 26750543 DOI: 10.1039/C5Cp07545A  0.446
2016 Nepal B, Scheiner S. Building a Better Halide Receptor: Optimum Choice of Spacer, Binding Unit, and Halosubstitution. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 17: 836-44. PMID 26676206 DOI: 10.1002/Cphc.201501149  0.68
2016 Kasende OE, Nzuwah-Nziko VdP, Scheiner S. Interactions between temozolomide and quercetin Structural Chemistry. 27: 1577-1588. DOI: 10.1007/S11224-016-0788-8  0.439
2016 Kasende OE, Matondo A, Muya JT, Scheiner S. Interactions between temozolomide and guanine and its S and Se-substituted analogues International Journal of Quantum Chemistry. 117: 157-169. DOI: 10.1002/Qua.25294  0.382
2016 Kasende OE, de Paul N. Nziko V, Scheiner S. H-bonding and stacking interactions between chloroquine and temozolomide International Journal of Quantum Chemistry. 116: 1196-1204. DOI: 10.1002/Qua.25152  0.362
2016 Nepal B, Scheiner S. Inside Back Cover: Building a Better Halide Receptor: Optimum Choice of Spacer, Binding Unit, and Halosubstitution (ChemPhysChem 6/2016) Chemphyschem. 17: 922-922. DOI: 10.1002/Cphc.201600126  0.637
2015 Fick RJ, Kroner GM, Nepal B, Magnani R, Horowitz S, Houtz RL, Scheiner S, Trievel RC. Sulfur - Oxygen Chalcogen Bonding Mediates AdoMet Recognition in the Lysine Methyltransferase SET7/9. Acs Chemical Biology. PMID 26713889 DOI: 10.1021/Acschembio.5B00852  0.757
2015 Nepal B, Scheiner S. Substituent Effects on the Binding of Halides by Neutral and Dicationic Bis(triazolium) Receptors. The Journal of Physical Chemistry. A. 119: 13064-73. PMID 26645536 DOI: 10.1021/Acs.Jpca.5B09738  0.77
2015 Nziko Vde P, Scheiner S. Interactions between Thiourea and Imines. Prelude to Catalysis. The Journal of Organic Chemistry. 80: 10334-41. PMID 26406553 DOI: 10.1021/Acs.Joc.5B01985  0.472
2015 Scheiner S. Comparison of CH···O, SH···O, Chalcogen, and Tetrel Bonds Formed by Neutral and Cationic Sulfur-Containing Compounds. The Journal of Physical Chemistry. A. 119: 9189-99. PMID 26252759 DOI: 10.1021/Acs.Jpca.5B06831  0.535
2015 Nepal B, Scheiner S. Competitive Halide Binding by Halogen Versus Hydrogen Bonding: Bis-triazole Pyridinium. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 13330-5. PMID 26234647 DOI: 10.1002/Chem.201501921  0.771
2015 Nziko Vde P, Scheiner S. S···π Chalcogen Bonds between SF2 or SF4 and C-C Multiple Bonds. The Journal of Physical Chemistry. A. 119: 5889-97. PMID 25970139 DOI: 10.1021/Acs.Jpca.5B03359  0.513
2015 Nziko Vde P, Scheiner S. Intramolecular S···O chalcogen bond as stabilizing factor in geometry of substituted phenyl-SF3 molecules. The Journal of Organic Chemistry. 80: 2356-63. PMID 25634336 DOI: 10.1021/Acs.Joc.5B00012  0.471
2015 Azofra LM, Scheiner S. Tetrel, chalcogen, and CH⋅⋅O hydrogen bonds in complexes pairing carbonyl-containing molecules with 1, 2, and 3 molecules of CO2. The Journal of Chemical Physics. 142: 034307. PMID 25612709 DOI: 10.1063/1.4905899  0.491
2015 Sundaram R, Scheiner S, Roy AK, Kar T. Site and chirality selective chemical modifications of boron nitride nanotubes (BNNTs) via Lewis acid-base interactions. Physical Chemistry Chemical Physics : Pccp. 17: 3850-66. PMID 25559141 DOI: 10.1039/C4Cp04790G  0.397
2015 Azofra LM, Alkorta I, Scheiner S. Chalcogen bonds in complexes of SOXY (X, Y = F, Cl) with nitrogen bases. The Journal of Physical Chemistry. A. 119: 535-41. PMID 25547020 DOI: 10.1021/jp511828h  0.485
2015 Nepal B, Scheiner S. Anionic CH⋅⋅⋅X- hydrogen bonds: origin of their strength, geometry, and other properties. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 1474-81. PMID 25394990 DOI: 10.1002/Chem.201404970  0.786
2015 Scheiner S. Dissection of the factors affecting formation of a CH···O H-Bond. A case study Crystals. 5: 327-345. DOI: 10.3390/cryst5030327  0.463
2015 Sundaram R, Scheiner S, Roy AK, Kar T. B=N bond cleavage and BN ring expansion at the surface of boron nitride nanotubes by iminoborane Journal of Physical Chemistry C. 119: 3253-3259. DOI: 10.1021/Jp512753N  0.4
2015 Nepal B, Scheiner S. Angular dependence of hydrogen bond energy in neutral and charged systems containing CH and NH proton donors Chemical Physics Letters. 630: 6-11. DOI: 10.1016/J.Cplett.2015.04.041  0.76
2015 Nepal B, Scheiner S. Microsolvation of anions by molecules forming CH··X- hydrogen bonds Chemical Physics. 463: 137-144. DOI: 10.1016/J.Chemphys.2015.10.013  0.758
2015 Nepal B, Scheiner S. Long-range behavior of noncovalent bonds. Neutral and charged H-bonds, pnicogen, chalcogen, and halogen bonds Chemical Physics. 456: 34-40. DOI: 10.1016/J.Chemphys.2015.04.008  0.776
2015 Kasende OE, Muya JT, Scheiner S. Regioselectivity of the interaction of temozolomide with borane and boron trifluoride Structural Chemistry. 26: 1359-1365. DOI: 10.1007/S11224-015-0640-6  0.355
2015 Scheiner S. The Ch··O H-bond as a determining factor in molecular structure Noncovalent Forces. 69-105. DOI: 10.1007/978-3-319-14163-3_4  0.336
2015 Scheiner S. The interplay between charge transfer, rehybridization, and atomic charges in the internal geometry of subunits in noncovalent interactions International Journal of Quantum Chemistry. 115: 28-33. DOI: 10.1002/Qua.24789  0.458
2015 Nepal B, Scheiner S. Frontispiece: Anionic CH⋅⋅⋅X−Hydrogen Bonds: Origin of Their Strength, Geometry, and Other Properties Chemistry - a European Journal. 21: n/a-n/a. DOI: 10.1002/Chem.201580462  0.745
2014 Azofra LM, Scheiner S. Complexation of n SO2 molecules (n = 1, 2, 3) with formaldehyde and thioformaldehyde. The Journal of Chemical Physics. 140: 034302. PMID 25669374 DOI: 10.1063/1.4861432  0.459
2014 Nziko Vde P, Scheiner S. Chalcogen bonding between tetravalent SF4 and amines. The Journal of Physical Chemistry. A. 118: 10849-56. PMID 25336119 DOI: 10.1021/Jp509212T  0.494
2014 Nepal B, Scheiner S. Effect of ionic charge on the CH···π hydrogen bond. The Journal of Physical Chemistry. A. 118: 9575-87. PMID 25234338 DOI: 10.1021/Jp5070598  0.769
2014 Azofra LM, Alkorta I, Scheiner S. Strongly bound noncovalent (SO3)n:H2CO complexes (n = 1, 2). Physical Chemistry Chemical Physics : Pccp. 16: 18974-81. PMID 25093854 DOI: 10.1039/c4cp02380c  0.389
2014 Azofra LM, Alkorta I, Scheiner S. An exploration of the ozone dimer potential energy surface. The Journal of Chemical Physics. 140: 244311. PMID 24985642 DOI: 10.1063/1.4884962  0.343
2014 Horowitz S, Adhikari U, Dirk LM, Del Rizzo PA, Mehl RA, Houtz RL, Al-Hashimi HM, Scheiner S, Trievel RC. Manipulating unconventional CH-based hydrogen bonding in a methyltransferase via noncanonical amino acid mutagenesis. Acs Chemical Biology. 9: 1692-7. PMID 24914947 DOI: 10.1021/Cb5001185  0.726
2014 Azofra LM, Scheiner S. Substituent Effects in the Noncovalent Bonding of SO2 to Molecules Containing a Carbonyl Group. The Dominating Role of the Chalcogen Bond. The Journal of Physical Chemistry. A. PMID 24786665 DOI: 10.1021/jp501932g  0.525
2014 Adhikari U, Scheiner S. Effects of charge and substituent on the S···N chalcogen bond. The Journal of Physical Chemistry. A. 118: 3183-92. PMID 24720370 DOI: 10.1021/Jp501449V  0.731
2014 Azofra LM, Scheiner S. Complexes containing CO2 and SO2. Mixed dimers, trimers and tetramers. Physical Chemistry Chemical Physics : Pccp. 16: 5142-9. PMID 24480872 DOI: 10.1039/c3cp55489a  0.415
2014 Kasende OE, Matondo A, Muzomwe M, Muya JT, Scheiner S. Interaction between temozolomide and water: Preferred binding sites Computational and Theoretical Chemistry. 1034: 26-31. DOI: 10.1016/J.Comptc.2014.02.005  0.388
2014 Adhikari U, Scheiner S. Competition between lone pair-π, halogen bond, and hydrogen bond in adducts of water with perhalogenated alkenes C2ClnF 4-n (n = 0-4) Chemical Physics. 440: 53-63. DOI: 10.1016/J.Chemphys.2014.06.006  0.747
2014 Adhikari U, Scheiner S, Roy AK, Kar T. Do phenolic and carboxylic groups coexist at the tips of oxidized single-wall carbon nanotubes (o-SWNTs)? Carbon. 73: 194-205. DOI: 10.1016/J.Carbon.2014.02.055  0.67
2014 Azofra LM, Alkorta I, Scheiner S. Noncovalent interactions in dimers and trimers of SO3 and CO Theoretical Chemistry Accounts. 133. DOI: 10.1007/S00214-014-1586-2  0.383
2013 Horowitz S, Dirk LM, Yesselman JD, Nimtz JS, Adhikari U, Mehl RA, Scheiner S, Houtz RL, Al-Hashimi HM, Trievel RC. Conservation and functional importance of carbon-oxygen hydrogen bonding in AdoMet-dependent methyltransferases. Journal of the American Chemical Society. 135: 15536-48. PMID 24093804 DOI: 10.1021/Ja407140K  0.717
2013 Adhikari U, Scheiner S. Magnitude and mechanism of charge enhancement of CH··O hydrogen bonds. The Journal of Physical Chemistry. A. 117: 10551-62. PMID 24028630 DOI: 10.1021/Jp4081788  0.748
2013 Adhikari U, Scheiner S. First steps in growth of a polypeptide toward β-sheet structure. The Journal of Physical Chemistry. B. 117: 11575-83. PMID 24028425 DOI: 10.1021/Jp406326H  0.675
2013 Adhikari U, Scheiner S. Preferred configurations of peptide-peptide interactions. The Journal of Physical Chemistry. A. 117: 489-96. PMID 23273150 DOI: 10.1021/Jp310942U  0.743
2013 Scheiner S. The pnicogen bond: its relation to hydrogen, halogen, and other noncovalent bonds. Accounts of Chemical Research. 46: 280-8. PMID 23135342 DOI: 10.1021/Ar3001316  0.526
2013 Scheiner S. Sensitivity of noncovalent bonds to intermolecular separation: Hydrogen, halogen, chalcogen, and pnicogen bonds Crystengcomm. 15: 3119-3124. DOI: 10.1039/C2Ce26393A  0.519
2013 Kar T, Scheiner S, Adhikari U, Roy AK. Site preferences of carboyxl groups on the periphery of graphene and their characteristic IR spectra Journal of Physical Chemistry C. 117: 18206-18215. DOI: 10.1021/Jp403728B  0.59
2013 Scheiner S. Detailed comparison of the pnicogen bond with chalcogen, halogen, and hydrogen bonds International Journal of Quantum Chemistry. 113: 1609-1620. DOI: 10.1002/Qua.24357  0.519
2012 Adhikari U, Scheiner S. Contributions of various noncovalent bonds to the interaction between an amide and S-containing molecules. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 3535-41. PMID 22855406 DOI: 10.1002/Cphc.201200412  0.745
2012 Jones CR, Baruah PK, Thompson AL, Scheiner S, Smith MD. Can a C-H···O interaction be a determinant of conformation? Journal of the American Chemical Society. 134: 12064-71. PMID 22789294 DOI: 10.1021/Ja301318A  0.381
2012 Adhikari U, Scheiner S. Substituent effects on CL···N, S···N, and P···N noncovalent bonds. The Journal of Physical Chemistry. A. 116: 3487-97. PMID 22394216 DOI: 10.1021/Jp301288E  0.751
2012 Adhikari U, Scheiner S. Effects of carbon chain substituents on the P⋯N noncovalent bond Chemical Physics Letters. 536: 30-33. DOI: 10.1016/J.Cplett.2012.03.085  0.698
2012 Adhikari U, Scheiner S. Sensitivity of pnicogen, chalcogen, halogen and H-bonds to angular distortions Chemical Physics Letters. 532: 31-35. DOI: 10.1016/J.Cplett.2012.02.064  0.739
2012 Scheiner S. Extrapolation to the complete basis set limit for binding energies of noncovalent interactions Computational and Theoretical Chemistry. 998: 9-13. DOI: 10.1016/J.Comptc.2012.05.002  0.368
2011 Adhikari U, Scheiner S. Comparison of P···D (D = P,N) with other noncovalent bonds in molecular aggregates. The Journal of Chemical Physics. 135: 184306. PMID 22088064 DOI: 10.1063/1.3660355  0.719
2011 Scheiner S, Adhikari U. Abilities of different electron donors (D) to engage in a P···D noncovalent interaction. The Journal of Physical Chemistry. A. 115: 11101-10. PMID 21902248 DOI: 10.1021/Jp2082787  0.722
2011 Scheiner S. Effects of substituents upon the P···N noncovalent interaction: the limits of its strength. The Journal of Physical Chemistry. A. 115: 11202-9. PMID 21728298 DOI: 10.1021/Jp203964B  0.423
2011 Scheiner S. Weak H-bonds. Comparisons of CH···O to NH···O in proteins and PH···N to direct P···N interactions. Physical Chemistry Chemical Physics : Pccp. 13: 13860-72. PMID 21573303 DOI: 10.1039/C1Cp20427K  0.441
2011 Scheiner S. On the properties of X···N noncovalent interactions for first-, second-, and third-row X atoms. The Journal of Chemical Physics. 134: 164313. PMID 21528966 DOI: 10.1063/1.3585611  0.417
2011 Scheiner S. A new noncovalent force: comparison of P···N interaction with hydrogen and halogen bonds. The Journal of Chemical Physics. 134: 094315. PMID 21384977 DOI: 10.1063/1.3562209  0.442
2011 Solimannejad M, Gharabaghi M, Scheiner S. SH···N and SH···P blue-shifting H-bonds and N···P interactions in complexes pairing HSN with amines and phosphines. The Journal of Chemical Physics. 134: 024312. PMID 21241104 DOI: 10.1063/1.3523580  0.435
2011 Arunan E, Desiraju GR, Klein RA, Sadlej J, Scheiner S, Alkorta I, Clary DC, Crabtree RH, Dannenberg JJ, Hobza P, Kjaergaard HG, Legon AC, Mennucci B, Nesbitt DJ. Defining the hydrogen bond: An account (IUPAC Technical Report) Pure and Applied Chemistry. 83: 1619-1636. DOI: 10.1351/Pac-Rep-10-01-01  0.427
2011 Arunan E, Desiraju GR, Klein RA, Sadlej J, Scheiner S, Alkorta I, Clary DC, Crabtree RH, Dannenber JJ, Hobza P, Kjaergaard HG, Legon AC, Mennucci B, Nesbitt DJ. Definition of the hydrogen bond (IUPAC Recommendations 2011) Pure and Applied Chemistry. 83: 1637-1641. DOI: 10.1351/Pac-Rec-10-01-02  0.414
2011 Adhikari U, Scheiner S. The S⋯N noncovalent interaction: Comparison with hydrogen and halogen bonds Chemical Physics Letters. 514: 36-39. DOI: 10.1016/J.Cplett.2011.08.029  0.713
2011 Scheiner S. Can two trivalent N atoms engage in a direct N⋯N noncovalent interaction? Chemical Physics Letters. 514: 32-35. DOI: 10.1016/J.Cplett.2011.08.028  0.433
2011 Scheiner S. Effects of multiple substitution upon the P⋯N noncovalent interaction Chemical Physics. 387: 79-84. DOI: 10.1016/J.Chemphys.2011.06.040  0.493
2011 Solimannejad M, Scheiner S. Unconventional H-bonds: SH⋯N interaction International Journal of Quantum Chemistry. 111: 3196-3200. DOI: 10.1002/Qua.22637  0.425
2010 Scheiner S, Kar T. Analysis of the reactivities of protein C-H bonds to H atom abstraction by OH radical. Journal of the American Chemical Society. 132: 16450-9. PMID 21047072 DOI: 10.1021/Ja105204V  0.349
2010 Scheiner S. Theoretical analysis of the contributions made by CH••OH bonds to protein structure Current Organic Chemistry. 14: 106-128. DOI: 10.2174/138527210790069884  0.432
2010 Scheiner S. Cooperativity of multiple H-bonds in influencing structural and spectroscopic features of the peptide unit of proteins Journal of Molecular Structure. 976: 49-55. DOI: 10.1016/J.Molstruc.2009.10.045  0.459
2010 Scheiner S. 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. DOI: 10.1002/Qua.22756  0.465
2010 DUAN X, SCHEINER S. ChemInform Abstract: Energetics, Proton Transfer Rates, and Kinetic Isotope Effects in Bent Hydrogen Bonds Cheminform. 23: no-no. DOI: 10.1002/chin.199243055  0.386
2009 Scheiner S. Identification of spectroscopic patterns of CH...O H-bonds in proteins. The Journal of Physical Chemistry. B. 113: 10421-7. PMID 19575539 DOI: 10.1021/Jp9035138  0.411
2009 Scheiner S. Ingredients necessary for proton transfer in enzymes Israel Journal of Chemistry. 49: 139-147. DOI: 10.1560/Ijc.49.2.139  0.422
2009 Solimannejad M, Scheiner S. Nature of interactions in open-shell complexes pairing H2X with HXX, X=S,O Molecular Physics. 107: 713-719. DOI: 10.1080/00268970802397944  0.429
2009 Solimannejad M, Massahi S, Scheiner S. Existence and characterization of HOO{single bond}HOOOH radical-molecule complexes: A computational study Journal of Molecular Structure: Theochem. 913: 50-53. DOI: 10.1016/J.Theochem.2009.07.014  0.42
2009 Scheiner S, Seybold PG. Quantum chemical analysis of the energetics of the anti and gauche conformers of ethanol Structural Chemistry. 20: 43-48. DOI: 10.1007/S11224-008-9395-7  0.301
2009 Scheiner S, Wang R, Wang L. Perturbations of proton transfer potentials caused by polar molecules International Journal of Quantum Chemistry. 36: 211-217. DOI: 10.1002/Qua.560360716  0.336
2009 Scheiner S. Proton transfer potentials in hydrogen-bonded systems: (H5O2)+ International Journal of Quantum Chemistry. 18: 199-206. DOI: 10.1002/Qua.560180720  0.422
2009 Kleier DA, Scheiner S, Lipscomb WN. Comments on orbital steering International Journal of Quantum Chemistry. 10: 161-169. DOI: 10.1002/Qua.560100719  0.507
2008 Scheiner S, Kar T. Spectroscopic and structural signature of the CH-O hydrogen bond. The Journal of Physical Chemistry. A. 112: 11854-60. PMID 18942813 DOI: 10.1021/Jp806984G  0.363
2008 Scheiner S. Analysis of catalytic mechanism of serine proteases. Viability of the ring-flip hypothesis. The Journal of Physical Chemistry. B. 112: 6837-46. PMID 18461994 DOI: 10.1021/Jp710617W  0.348
2008 Solimannejad M, Scheiner S. Complexes pairing hypohalous acids with nitrosyl hydride. blue shift of a NH bond that is uninvolved in a H-bond. The Journal of Physical Chemistry. A. 112: 4120-4. PMID 18363388 DOI: 10.1021/Jp711141X  0.52
2008 Kryachko ES, Scheiner S. Bonding rearrangements of hydrogen-bonded complexes involving alkynes. The Journal of Physical Chemistry. A. 112: 1940-5. PMID 18266343 DOI: 10.1021/Jp076795E  0.468
2008 Kar T, Bettinger HF, Scheiner S, Roy AK. Noncovalent π-π stacking and CH-π interactions of aromatics on the surface of single-wall carbon nanotubes: An MP2 study Journal of Physical Chemistry C. 112: 20070-20075. DOI: 10.1021/Jp807809U  0.335
2008 Kar T, Scheiner S, Li L. Theoretical investigation on the mechanism of LiH + NH3 → LiNH2 + H2 reaction Journal of Molecular Structure: Theochem. 857: 111-114. DOI: 10.1016/J.Theochem.2008.02.010  0.316
2008 Solimannejad M, Nielsen CJ, Scheiner S. Complexes pairing aliphatic amines with hydroxyl and hydroperoxyl radicals: A computational study Chemical Physics Letters. 466: 136-140. DOI: 10.1016/J.Cplett.2008.10.060  0.449
2008 Isaev A, Kar T, Scheiner S. Periodicity in proton conduction along a H-bonded chain. Application to biomolecules International Journal of Quantum Chemistry. 108: 607-616. DOI: 10.1002/Qua.21532  0.342
2007 Solimannejad M, Shirazi SG, Scheiner S. Analysis of complexes pairing hydroperoxyl radical with peroxyformic acid. The Journal of Physical Chemistry. A. 111: 10717-21. PMID 17914777 DOI: 10.1021/Jp074663F  0.49
2007 Scheiner S. The strength with which a peptide group can form a hydrogen bond varies with the internal conformation of the polypeptide chain. The Journal of Physical Chemistry. B. 111: 11312-7. PMID 17727284 DOI: 10.1021/Jp074414R  0.473
2007 Solimannejad M, Scheiner S. Theoretical evidence for a NH...XC blue-shifting hydrogen bond: complexes pairing monohalomethanes with HNO. The Journal of Physical Chemistry. A. 111: 4431-5. PMID 17474730 DOI: 10.1021/Jp071695U  0.483
2007 Scheiner S, Kar T. Underlying source of the relation between polypeptide conformation and strength of NH···O hydrogen bonds Journal of Molecular Structure. 844: 166-172. DOI: 10.1016/J.Molstruc.2007.03.039  0.437
2006 Scheiner S. Contributions of NH...O and CH...O hydrogen bonds to the stability of beta-sheets in proteins. The Journal of Physical Chemistry. B. 110: 18670-9. PMID 16970498 DOI: 10.1021/Jp063225Q  0.337
2006 Solimannejad M, Scheiner S. Stabilities and properties of complexes pairing hydroperoxyl radical with monohalomethanes. The Journal of Physical Chemistry. A. 110: 5948-51. PMID 16640394 DOI: 10.1021/Jp060352D  0.396
2006 Solimannejad M, Scheiner S. Hydrogen bonding of radicals: Interaction of dimethyl ether with HOO, HOOH, and HOO- Chemical Physics Letters. 429: 38-42. DOI: 10.1016/J.Cplett.2006.08.042  0.505
2006 Solimannejad M, Scheiner S. Weak hydrogen bonds in complexes pairing monohalomethanes with neutral formic acid Chemical Physics Letters. 424: 1-6. DOI: 10.1016/J.Cplett.2006.04.052  0.477
2006 Scheiner S. Contribution of CH⋯X hydrogen bonds to biomolecular structure Hydrogen Bonding - New Insights. 263-292. DOI: 10.1007/978-1-4020-4853-1_7  0.425
2006 Kar T, Scheiner S. Cooperativity of conventional and unconventional hydrogen bonds involving imidazole International Journal of Quantum Chemistry. 106: 843-851. DOI: 10.1002/Qua.20854  0.499
2005 Scheiner S. Relative strengths of NH..O and CH..O hydrogen bonds between polypeptide chain segments. The Journal of Physical Chemistry. B. 109: 16132-41. PMID 16853050 DOI: 10.1021/Jp053416D  0.395
2005 Scheiner S, Kar T. Effect of solvent upon CH...O hydrogen bonds with implications for protein folding. The Journal of Physical Chemistry. B. 109: 3681-9. PMID 16851407 DOI: 10.1021/Jp0446736  0.436
2005 Solimannejad M, Scheiner S. Theoretical investigation of the weakly dihydrogen bonded complexes FArCCH...HBeX (X = H, F, Cl, Br). The Journal of Physical Chemistry. A. 109: 6137-9. PMID 16833952 DOI: 10.1021/Jp052534Y  0.373
2005 Scheiner S. The CH···O hydrogen bond: A historical account Theory and Applications of Computational Chemistry. 831-857. DOI: 10.1016/B978-044451719-7/50072-X  0.418
2004 Kar T, Scheiner S. Comparison of Cooperativity in CH···O and OH···O Hydrogen Bonds The Journal of Physical Chemistry A. 108: 9161-9168. DOI: 10.1021/Jp048546L  0.502
2004 Pattanayak J, Kar T, Scheiner S. Substitution Patterns in Mono-BN-Fullerenes:  Cn(n= 20, 24, 28, 32, 36, and 40) The Journal of Physical Chemistry A. 108: 7681-7685. DOI: 10.1021/Jp047833M  0.326
2004 Kryachko E, Scheiner S. CH···F Hydrogen Bonds. Dimers of Fluoromethanes The Journal of Physical Chemistry A. 108: 2527-2535. DOI: 10.1021/Jp0365108  0.483
2003 Kar T, Scheiner S. Comparison between hydrogen and dihydrogen bonds among H3BNH3, H2BNH2, and NH3 The Journal of Chemical Physics. 119: 1473-1482. DOI: 10.1063/1.1580093  0.501
2002 Scheiner S, Kar T, Pattanayak J. Comparison of various types of hydrogen bonds involving aromatic amino acids. Journal of the American Chemical Society. 124: 13257-64. PMID 12405854 DOI: 10.1021/Ja027200Q  0.492
2002 Liao MS, Scheiner S. Electronic structure and bonding in unligated and ligated FeII porphyrins Journal of Chemical Physics. 116: 3635-3645. DOI: 10.1063/1.1447902  0.364
2002 Scheiner S, Kar T. Red- versus Blue-Shifting Hydrogen Bonds:  Are There Fundamental Distinctions? The Journal of Physical Chemistry A. 106: 1784-1789. DOI: 10.1021/Jp013702Z  0.488
2002 Scheiner S, Grabowski SJ. Acetylene as potential hydrogen-bond proton acceptor Journal of Molecular Structure. 615: 209-218. DOI: 10.1016/S0022-2860(02)00219-3  0.524
2001 Scheiner S, Kar T, Gu Y. Strength of the Calpha H..O hydrogen bond of amino acid residues. The Journal of Biological Chemistry. 276: 9832-7. PMID 11152477 DOI: 10.1074/Jbc.M010770200  0.488
2001 Scheiner S, Grabowski SJ, Kar T. Influence of Hybridization and Substitution on the Properties of the CH···O Hydrogen Bond The Journal of Physical Chemistry A. 105: 10607-10612. DOI: 10.1021/Jp0131267  0.444
2000 Scheiner S. Calculation of isotope effects from first principles. Biochimica Et Biophysica Acta. 1458: 28-42. PMID 10812023 DOI: 10.1016/S0005-2728(00)00058-X  0.45
2000 Scheiner S. Theoretical Studies of Excited State Proton Transfer in Small Model Systems The Journal of Physical Chemistry A. 104: 5898-5909. DOI: 10.1021/Jp000125Q  0.392
2000 Scheiner S, Gu Y, Kar T. Evaluation of the H-bonding properties of CH⋯O interactions based upon NMR spectra Journal of Molecular Structure: Theochem. 500: 441-452. DOI: 10.1016/S0166-1280(00)00375-4  0.406
2000 Kar T, Cuma M, Scheiner S. Structure, stability and bonding of (BC 2 N) n , n =2,3: an ab initio study Journal of Molecular Structure. 556: 275-281. DOI: 10.1016/S0022-2860(00)00644-X  0.36
2000 Gu Y, Kar T, Scheiner S. Comparison of the CH⋯N and CH⋯O interactions involving substituted alkanes Journal of Molecular Structure. 552: 17-31. DOI: 10.1016/S0022-2860(00)00455-5  0.438
1999 Kar T, Scheiner S, C̆uma M. Comparison of methods for calculating the properties of intramolecular hydrogen bonds. Excited state proton transfer The Journal of Chemical Physics. 111: 849-858. DOI: 10.1063/1.479371  0.32
1999 Orlova G, Scheiner S, Kar T. Activation and Cleavage of H−R Bonds through Intermolecular H...H Bonding upon Reaction of Proton Donors HR with 18-Electron Transition Metal Hydrides The Journal of Physical Chemistry A. 103: 514-520. DOI: 10.1021/Jp9827779  0.334
1999 Gu Y, Kar T, Scheiner S. Fundamental Properties of the CH···O Interaction:  Is It a True Hydrogen Bond? Journal of the American Chemical Society. 121: 9411-9422. DOI: 10.1021/Ja991795G  0.52
1999 Meot-Ner M, Elmore DE, Scheiner S. Ionic hydrogen bond effects on the acidities, basicities, solvation, solvent bridging, and self-assembly of carboxylic groups Journal of the American Chemical Society. 121: 7625-7635. DOI: 10.1021/Ja982173I  0.415
1999 Forés M, Scheiner S. Effects of chemical substitution upon excited state proton transfer. Fluoroderivatives of salicylaldimine Chemical Physics. 246: 65-74. DOI: 10.1016/S0301-0104(99)00179-2  0.44
1998 Orlova G, Scheiner S. Inter- and Intramolecular Hydrogen Bonds with Transition Metal Atoms in Metallocenes of the Iron Subgroup Organometallics. 17: 4362-4367. DOI: 10.1021/Om9804881  0.479
1998 Kar T, Čuma M, Scheiner S. Structure, Stability, and Bonding of BC2N:  An ab Initio Study The Journal of Physical Chemistry A. 102: 10134-10141. DOI: 10.1021/Jp982424+  0.307
1998 Orlova G, Scheiner S. Intermolecular H···H Bonding and Proton Transfer in Semisandwich Re and Ru Complexes The Journal of Physical Chemistry A. 102: 4813-4818. DOI: 10.1021/Jp980738R  0.386
1998 Orlova G, Scheiner S. Intermolecular MH···HR Bonding in Monohydride Mo and W Complexes The Journal of Physical Chemistry A. 102: 260-269. DOI: 10.1021/Jp9727106  0.373
1998 Čuma M, Scheiner S, Kar T. Competition between Rotamerization and Proton Transfer ino-Hydroxybenzaldehyde Journal of the American Chemical Society. 120: 10497-10503. DOI: 10.1021/Ja982161X  0.31
1998 Meot-Ner (Mautne M, Scheiner S, Yu WO. Ionic Hydrogen Bonds in Bioenergetics. 3. Proton Transport in Membranes, Modeled by Ketone/Water Clusters Journal of the American Chemical Society. 120: 6980-6990. DOI: 10.1021/Ja971663S  0.39
1998 ?uma M, Thompson C, Scheiner S. Effect of nonproximate atomic substitution on excited state intramolecular proton transfer Journal of Computational Chemistry. 19: 129-138. DOI: 10.1002/(Sici)1096-987X(19980130)19:2<129::Aid-Jcc5>3.0.Co;2-W  0.366
1997 Scheiner S, Kar T, Čuma M. Excited State Intramolecular Proton Transfer in Anionic Analogues of Malonaldehyde The Journal of Physical Chemistry A. 101: 5901-5909. DOI: 10.1021/Jp9713874  0.383
1997 ?uma M, Scheiner S. INFLUENCE OF ISOTOPIC SUBSTITUTION ON STRENGTH OF HYDROGEN BONDS OF COMMON ORGANIC GROUPS Journal of Physical Organic Chemistry. 10: 383-395. DOI: 10.1002/(Sici)1099-1395(199705)10:5<383::Aid-Poc891>3.0.Co;2-A  0.358
1996 Badenhoop JK, Scheiner S. Characterization of ground and excited electronic state deprotonation energies of systems containing double bonds using natural bond orbital analysis The Journal of Chemical Physics. 105: 4675-4691. DOI: 10.1063/1.472309  0.389
1996 Scheiner S, Yi M. Proton Transfer Properties of Imidazole The Journal of Physical Chemistry. 100: 9235-9241. DOI: 10.1021/Jp9600571  0.339
1996 Scheiner S, Čuma M. Relative Stability of Hydrogen and Deuterium Bonds Journal of the American Chemical Society. 118: 1511-1521. DOI: 10.1021/Ja9530376  0.411
1996 Kar T, Scheiner S. Three-center bond index profiles Journal of Molecular Structure: Theochem. 370: 45-49. DOI: 10.1016/S0166-1280(96)04662-3  0.447
1995 Florián J, Leszczyński J, Scheiner S. Ab initiostudy of the structure of guanine-cytosine base pair conformers in gas phase and polar solvents Molecular Physics. 84: 469-480. DOI: 10.1080/00268979500100321  0.356
1995 Scheiner S, Kar T. The Nonexistence of Specially Stabilized Hydrogen Bonds in Enzymes Journal of the American Chemical Society. 117: 6970-6975. DOI: 10.1021/Ja00131A020  0.38
1995 Vener MV, Scheiner S. Hydrogen Bonding and Proton Transfer in the Ground and Lowest Excited Singlet States of o-Hydroxyacetophenone The Journal of Physical Chemistry. 99: 642-649. DOI: 10.1021/J100002A031  0.346
1995 Kar T, Scheiner S. Proton transfer in H5O2+ and H3O2? with an external restraining force International Journal of Quantum Chemistry. 56: 567-575. DOI: 10.1002/Qua.560560860  0.471
1994 Scheiner S. Ab initio studies of hydrogen bonds: the water dimer paradigm. Annual Review of Physical Chemistry. 45: 23-56. PMID 7811354 DOI: 10.1146/Annurev.Pc.45.100194.000323  0.487
1994 Vener MV, Scheiner S, Sokolov ND. Theoretical study of hydrogen bonding and proton transfer in the ground and lowest excited singlet states of tropolone The Journal of Chemical Physics. 101: 9755-9765. DOI: 10.1063/1.467941  0.345
1994 Scheiner S. Bent Hydrogen Bonds and Proton Transfers Accounts of Chemical Research. 27: 402-408. DOI: 10.1021/Ar00048A003  0.419
1994 Scheiner S. Relationship between strength of hydrogen bond and barrier to proton transfer Journal of Molecular Structure: Theochem. 307: 65-71. DOI: 10.1016/0166-1280(94)80118-5  0.489
1994 Scheiner S. Calculation of deuterium isotope effects in proton transfer reactions Journal of Molecular Structure. 321: 1-10. DOI: 10.1016/0022-2860(93)08200-N  0.402
1994 FloriáN J, Scheiner S. Variation of atomic charges during proton transfer in hydrogen bonds Journal of Computational Chemistry. 15: 553-560. DOI: 10.1002/Jcc.540150507  0.408
1993 Scheiner S, Wang L. Hydrogen bonding and proton transfers of the amide group Journal of the American Chemical Society. 115: 1958-1963. DOI: 10.1021/Ja00058A049  0.378
1993 Duan X, Scheiner S. Behavior of interaction energy and intramolecular bond stretch in linear and bifurcated hydrogen bonds International Journal of Quantum Chemistry. 48: 181-190. DOI: 10.1002/Qua.560480719  0.441
1993 Duan X, Scheiner S, Wang R. Modeling proton transfer potentials in angularly deformed hydrogen bonds International Journal of Quantum Chemistry. 48: 77-87. DOI: 10.1002/Qua.560480711  0.374
1992 Luth K, Scheiner S. Calculation of barriers to proton transfer using multiconfiguration self‐consistent‐field methods. I. Effects of localization The Journal of Chemical Physics. 97: 7507-7518. DOI: 10.1063/1.463522  0.331
1992 Chal/asiński G, Szczȩśniak MM, Scheiner S. Proton–donor properties of water and ammonia in van der Waals complexes with rare‐gas atoms. Kr–H2O and Kr–NH3 The Journal of Chemical Physics. 97: 8181-8187. DOI: 10.1063/1.463440  0.329
1992 Duan X, Scheiner S. Energetics, proton transfer rates, and kinetic isotope effects in bent hydrogen bonds Journal of the American Chemical Society. 114: 5849-5856. DOI: 10.1021/Ja00040A055  0.397
1992 Scheiner S, Wang L. Effect of bond multiplicity upon hydrogen bonding and proton transfers. Double bonded atoms Journal of the American Chemical Society. 114: 3650-3655. DOI: 10.1021/Ja00036A012  0.454
1992 Scheiner S. On the underlying source of energetics of bending of hydrogen bonds Journal of Molecular Structure: Theochem. 256: 1-16. DOI: 10.1016/0166-1280(92)87154-R  0.445
1992 Duan X, Scheiner S. Analytic functions fit to proton transfer potentials Journal of Molecular Structure. 270: 173-185. DOI: 10.1016/0022-2860(92)85026-D  0.343
1991 Remko M, Scheiner S. Ab initio investigation of interactions between models of membrane-active compounds and polar groups of membranes: complexes involving amine, ether, amide, phosphate, and carboxylate. Journal of Pharmaceutical Sciences. 80: 328-32. PMID 1650822 DOI: 10.1002/Jps.2600800409  0.354
1991 Latajka Z, Ratajczak H, Zeegers-Huyskens T, Scheiner S. Ab initio studies of hydrogen-bonded complexes between uracil and HCl Journal of Molecular Structure: Theochem. 235: 409-415. DOI: 10.1016/0166-1280(91)85114-M  0.47
1991 Scheiner S, Yu WO. Effect of proton transfer on neighboring hydrogen-bond strength International Journal of Quantum Chemistry. 40: 37-48. DOI: 10.1002/Qua.560400709  0.446
1990 Szczȩśniak MM, Chal/asiński G, Cybulski SM, Scheiner S. Intermolecular potential of the methane dimer and trimer The Journal of Chemical Physics. 93: 4243-4253. DOI: 10.1063/1.458757  0.313
1990 Cybulski S, Scheiner S. Factors contributing to distortion energies in bent hydrogen bonds. 2. Imine, carbonyl, carboxyl, and carboxylate groups The Journal of Physical Chemistry. 94: 6106-6116. DOI: 10.1021/J100378A086  0.41
1990 Szczesniak MM, Brenstein RJ, Cybulski SM, Scheiner S. Potential energy surface for dispersion interaction in water dimer and hydrogen fluoride dimer The Journal of Physical Chemistry. 94: 1781-1788. DOI: 10.1021/J100368A015  0.308
1990 Remko M, Scheiner S. Ab initio investigations of the hydrolysis of the carbamate bond Journal of Molecular Structure: Theochem. 204: 331-335. DOI: 10.1016/0166-1280(90)85084-Z  0.351
1989 Cybulski SM, Scheiner S. Hydrogen bonding and proton transfers involving the carboxylate group Journal of the American Chemical Society. 111: 23-31. DOI: 10.1021/Ja00183A004  0.416
1989 Cybulski SM, Scheiner S. Factors contributing to distortion energies of bent hydrogen bonds. Implications for proton-transfer potentials The Journal of Physical Chemistry. 93: 6565-6574. DOI: 10.1021/J100354A055  0.35
1989 Scheiner S. AB initio studies of the structure, energetics and vibrational spectra of hydrogen bonded systems Journal of Molecular Structure: Theochem. 202: 177-192. DOI: 10.1016/0166-1280(89)87015-0  0.454
1989 Scheiner S. Structure and energetics of weakly bound complexes: systems incorporating NH3 and PH3 Journal of Molecular Structure: Theochem. 200: 117-129. DOI: 10.1016/0166-1280(89)85048-1  0.341
1989 CYBULSKI SM, SCHEINER S. ChemInform Abstract: Hydrogen Bonding and Proton Transfers Involving the Carboxylate Group Cheminform. 20. DOI: 10.1002/chin.198915102  0.412
1989 REMKO M, SCHEINER S. ChemInform Abstract: Ab initio Investigation of Hydrogen Bonding by Carbamates: Complexes Including N-Methyl Methylcarbamate, N-Phenyl Methylcarbamate, Dimethyl Ether and Methyl Acetate. Cheminform. 20. DOI: 10.1002/chin.198914072  0.312
1988 Remko M, Scheiner S. Ab initio investigation of interactions between models of local anesthetics and receptor: complexes involving amine, phosphate, amide, Na+, K+, Ca2+, and Cl-. Journal of Pharmaceutical Sciences. 77: 304-8. PMID 2837566 DOI: 10.1002/Jps.2600770404  0.334
1988 Szczȩśniak MM, Kurnig IJ, Scheiner S. Vibrational frequencies and intensities of H‐bonded and Li‐bonded complexes. H3N⋅⋅HCl and H3N⋅⋅LiCl The Journal of Chemical Physics. 89: 3131-3138. DOI: 10.1063/1.454970  0.405
1988 Latajka Z, Scheiner S. Structure, energetics and vibrational spectra of H-bonded systems. Dimers and trimers of HF and HCl Chemical Physics. 122: 413-430. DOI: 10.1016/0301-0104(88)80023-5  0.336
1988 Remko M, Scheiner S. Ab initio investigation of hydrogen bonding by carbamates: Complexes including N-methyl methylcarbamate, N-phenyl methylcarbamate, dimethyl ether and methyl acetate Journal of Molecular Structure: Theochem. 181: 19-24. DOI: 10.1016/0166-1280(88)80026-5  0.402
1988 Scheiner S. Relationship between the angular characteristics of a hydrogen bond and the energetics of proton transfer occurring within Journal of Molecular Structure. 177: 79-91. DOI: 10.1016/0022-2860(88)80080-2  0.418
1988 Scheiner S, Das T. Effects of external ions upon proton transfer reactions: H-bonded systems containing HCOOH International Journal of Quantum Chemistry. 34: 137-147. DOI: 10.1002/Qua.560340713  0.346
1987 Latajka Z, Scheiner S. Structure, energetics, and vibrational spectrum of H2O–HCl The Journal of Chemical Physics. 87: 5928-5936. DOI: 10.1063/1.453516  0.339
1987 Cybulski SM, Scheiner S. Hydrogen bonding and proton transfers involving triply bonded atoms. Acetylene and hydrocyanic acid Journal of the American Chemical Society. 109: 4199-4206. DOI: 10.1021/Ja00248A013  0.438
1987 CYBULSKI SM, SCHEINER S. ChemInform Abstract: Hydrogen Bonding and Proton Transfers Involving Triply Bonded Atoms. HCCH and HCN. Cheminform. 18. DOI: 10.1002/chin.198744089  0.448
1986 Latajka Z, Scheiner S. The potential energy surface of (NH3)2 The Journal of Chemical Physics. 84: 341-347. DOI: 10.1063/1.450143  0.32
1986 Kurnig IJ, Szczesniak MM, Scheiner S. Ab initio study of structure and cooperativity in ammonia-hydrogen fluoride-hydrogen fluoride and phosphine-hydrogen fluoride-hydrogen fluoride The Journal of Physical Chemistry. 90: 4253-4258. DOI: 10.1021/J100409A007  0.366
1986 Szczȩśniak M, Latajka Z, Scheiner S. The contribution of dispersion to H-bonds between hydrides of first and second-row atoms Journal of Molecular Structure: Theochem. 135: 179-188. DOI: 10.1016/0166-1280(86)80057-4  0.489
1986 Scheiner S, Redfern P, Hillenbrand EA. Factors influencing proton positions in biomolecules International Journal of Quantum Chemistry. 29: 817-827. DOI: 10.1002/Qua.560290420  0.417
1986 Latajka Z, Scheiner S. Energetics of proton transfer between carbon atoms (H3CH ? CH3)? International Journal of Quantum Chemistry. 29: 285-292. DOI: 10.1002/Qua.560290218  0.384
1985 Scheiner S, Hillenbrand EA. Modification of pK values caused by change in H-bond geometry. Proceedings of the National Academy of Sciences of the United States of America. 82: 2741-5. PMID 2986133 DOI: 10.1073/Pnas.82.9.2741  0.417
1985 Scheiner S, Bigham LD. Comparison of proton transfers in (S2H5)+ and (O2H5)+ The Journal of Chemical Physics. 82: 3316-3321. DOI: 10.1063/1.448230  0.402
1985 Scheiner S, Redfern P, Szczesniak MM. Effects of external ions on the energetics of proton transfers across hydrogen bonds The Journal of Physical Chemistry. 89: 262-266. DOI: 10.1021/J100248A017  0.305
1985 Redfern P, Scheiner S. Effects of alkylation upon the proton affinities of nitrogen and oxygen bases Journal of Computational Chemistry. 6: 168-172. DOI: 10.1002/Jcc.540060303  0.354
1984 Latajka Z, Scheiner S. Ab initio comparison of H bonds and Li bonds. Complexes of LiF, LiCl, HF, and HCl with NH3 The Journal of Chemical Physics. 81: 4014-4017. DOI: 10.1063/1.448143  0.43
1984 Szcześniak MM, Scheiner S, Bouteiller Y. Theoretical study of H2O–HF and H2O–HCl: Comparison with experiment The Journal of Chemical Physics. 81: 5024-5030. DOI: 10.1063/1.447488  0.367
1984 Scheiner S. Proton transfers between first‐ and second‐row atoms: (H2OHSH2)+ and (H3NHSH2)+ The Journal of Chemical Physics. 80: 1982-1987. DOI: 10.1063/1.446961  0.38
1984 Choudhury T, Scheiner S. Theoretical study of internal rotation in perfluorobutadiene Journal of Molecular Structure: Theochem. 109: 373-379. DOI: 10.1016/0166-1280(84)80021-4  0.402
1984 LATAJKA Z, SCHEINER S. ChemInform Abstract: AB INITIO STUDY OF HYDROGEN FLUORIDE-PHOSPHINE AND HYDROGEN CHLORIDE-PHOSPHINE COMPLEXES INCLUDING THE EFFECTS OF ELECTRON CORRELATION Chemischer Informationsdienst. 15. DOI: 10.1002/chin.198452005  0.362
1984 Pawliszyn J, Szczesniak MM, Scheiner S. Interactions between aromatic systems: dimers of benzene and s-tetrazine The Journal of Physical Chemistry. 88: 1726-1730. DOI: 10.1002/Chin.198431073  0.401
1984 PAWLISZYN J, SZCZESNIAK MM, SCHEINER S. ChemInform Abstract: INTERACTIONS BETWEEN AROMATIC SYSTEMS: DIMERS OF BENZENE AND S-TETRAZINE Chemischer Informationsdienst. 15. DOI: 10.1002/chin.198431073  0.402
1983 Scheiner S. Energetics and electronic rearrangements of proton transfer in (H3NHOH2)+ International Journal of Quantum Chemistry. 23: 753-764. DOI: 10.1002/Qua.560230244  0.452
1983 Scheiner S, Szcz??l?niak MM, Bigham LD. Ab initio study of proton transfers including effects of electron correlation International Journal of Quantum Chemistry. 23: 739-751. DOI: 10.1002/Qua.560230243  0.402
1983 Scheiner S. Hydrogen bonding of the carbonyl groups of uridine nucleosides Biopolymers. 22: 731-745. DOI: 10.1002/Bip.360220212  0.478
1982 Scheiner S. Comparison of proton transfers in heterodimers and homodimers of NH3 and OH2 The Journal of Chemical Physics. 77: 4039-4050. DOI: 10.1063/1.444314  0.394
1982 Scheiner S. Proton transfers in hydrogen-bonded systems. 4. Cationic dimers of ammonia and OH2 The Journal of Physical Chemistry. 86: 376-382. DOI: 10.1021/J100392A019  0.43
1981 Scheiner S. Quantum chemical studies of proton transport through biomembranes. Annals of the New York Academy of Sciences. 367: 493-509. PMID 6266321 DOI: 10.1111/J.1749-6632.1981.Tb50586.X  0.395
1981 Scheiner S. Proton transfers in hydrogen‐bonded systems. VI. Electronic redistributions in (N2H7)+ and (O2H5)+ The Journal of Chemical Physics. 75: 5791-5801. DOI: 10.1063/1.442028  0.351
1981 Scheiner S, Harding LB. Proton transfers in hydrogen-bonded systems. 2. Electron correlation effects in diamminehydrogen(1+) Journal of the American Chemical Society. 103: 2169-2173. DOI: 10.1021/Ja00399A005  0.302
1981 Scheiner S. Proton transfers in hydrogen-bonded systems. Cationic oligomers of water Journal of the American Chemical Society. 103: 315-320. DOI: 10.1021/Ja00392A012  0.387
1981 Scheiner S, Harding LB. Proton transfers in hydrogen bonded systems. Electron correlation effects in (H3NHOH2)+ Chemical Physics Letters. 79: 39-42. DOI: 10.1016/0009-2614(81)85283-9  0.382
1981 Scheiner S. Proton transfers in hydrogen-bonded systems V. Analysis of electronic redistributions in (N2H7)+ International Journal of Quantum Chemistry. 20: 221-229. DOI: 10.1002/Qua.560200719  0.392
1981 SCHEINER S, HARDING LB. ChemInform Abstract: PROTON TRANSFERS IN HYDROGEN-BONDED SYSTEMS. 2. ELECTRON CORRELATION EFFECTS IN DIAMMINEHYDROGEN(1+) Chemischer Informationsdienst. 12. DOI: 10.1002/Chin.198131001  0.387
1981 SCHEINER S. ChemInform Abstract: PROTON TRANSFERS IN HYDROGEN-BONDED SYSTEMS. CATIONIC OLIGOMERS OF WATER Chemischer Informationsdienst. 12. DOI: 10.1002/Chin.198116002  0.384
1980 Scheiner S, Kolb VM. Influence of intramolecular hydrogen bonding on the electronic structure of oxymorphone. Proceedings of the National Academy of Sciences of the United States of America. 77: 5602-5. PMID 16592884 DOI: 10.1073/Pnas.77.10.5602  0.447
1980 Scheiner S. Molecular orbital treatments of hydrogen bonded systems. 2. Dimers of water and HCN Theoretica Chimica Acta. 57: 71-80. DOI: 10.1007/Bf00547998  0.382
1979 Scheiner S, Kern CW. Molecular orbital investigation of multiply hydrogen bonded systems. Formic acid dimer and DNA base pairs Journal of the American Chemical Society. 101: 4081-4085. DOI: 10.1021/Ja00509A012  0.367
1979 SCHEINER S, KERN CW. ChemInform Abstract: MOLECULAR ORBITAL INVESTIGATION OF MULTIPLY HYDROGEN BONDED SYSTEMS. FORMIC ACID DIMER AND DNA BASE PAIRS Chemischer Informationsdienst. 10. DOI: 10.1002/Chin.197944135  0.366
1978 Scheiner S, Kern CW. Energies of polypeptides: theoretical conformational study of polyglycine using quantum mechanical partitioning. Proceedings of the National Academy of Sciences of the United States of America. 75: 2071-5. PMID 276853 DOI: 10.1073/Pnas.75.5.2071  0.693
1977 Scheiner S, Kern CW. Theoretical studies of environmental effects on protein conformation. 1. Flexibility of the peptide bond. Journal of the American Chemical Society. 99: 7042-50. PMID 903535 DOI: 10.1021/Ja00463A045  0.723
1977 Scheiner S, Lipscomb WN. Molecular orbital studies of enzyme activity. 4. Hydrolysis of peptides by carboxypeptidase A. Journal of the American Chemical Society. 99: 3466-72. PMID 853184 DOI: 10.1002/Chin.197732108  0.507
1976 Scheiner S, Lipscomb WN. Molecular orbital studies of enzyme activity: catalytic mechanism of serine proteinases. Proceedings of the National Academy of Sciences of the United States of America. 73: 432-6. PMID 1061145 DOI: 10.1073/Pnas.73.2.432  0.544
1976 Scheiner S, Lipscomb WN, Kleier DA. Molecular orbital studies of enzyme activity. 2. Nucleophilic attack on carbonyl systems with comments on orbital steering. Journal of the American Chemical Society. 98: 4770-7. PMID 950417 DOI: 10.1002/Chin.197645115  0.517
1975 Scheiner S, Kleier DA, Lipscomb WN. Molecular orbital studies of enzyme activity: I: Charge relay system and tetrahedral intermediate in acylation of serine proteinases. Proceedings of the National Academy of Sciences of the United States of America. 72: 2606-10. PMID 1058476 DOI: 10.1073/Pnas.72.7.2606  0.586
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