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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

142 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
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  1
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  1
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  1
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  1
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  1
2016 Torres AM, Scheiner S, Roy AK, Garay-Tapia AM, Bustamante J, Kar T. 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. PMID 27241227 DOI: 10.1002/jcc.24414  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2016 de Paul N. Nziko V, Scheiner S. Effects of Angular Deformation on the Energetics of the SN2 Reaction European Journal of Organic Chemistry. 2016: 3964-3968. DOI: 10.1002/ejoc.201600712  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2015 Kar T, Scheiner S, Roy AK. Structure and Properties of [8]BN-Circulenes: Inorganic Analogues of [8]Circulenes Journal of Physical Chemistry C. 119: 15541-15546. DOI: 10.1021/acs.jpcc.5b03929  1
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  1
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  1
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  1
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  1
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  1
2015 Scheiner S. Introduction to the volume Noncovalent Forces. 1-11. DOI: 10.1007/978-3-319-14163-3_1  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2014 Lone B, Scheiner S, Kar T. Competition between carboxylic and phenolic groups for the preferred sites at the periphery of graphene - A DFT study Carbon. 80: 405-418. DOI: 10.1016/j.carbon.2014.08.080  1
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  1
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  1
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  1
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  1
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  1
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  1
2013 Scheiner S. Sensitivity of noncovalent bonds to intermolecular separation: Hydrogen, halogen, chalcogen, and pnicogen bonds Crystengcomm. 15: 3119-3124. DOI: 10.1039/c2ce26393a  1
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  1
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  1
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  1
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  1
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  1
2012 Kar T, Scheiner S, Roy AK, Bettinger HF. Unusual low-vibrational C=O mode of COOH can distinguish between carboxylated zigzag and armchair single-wall carbon nanotubes Journal of Physical Chemistry C. 116: 26072-26083. DOI: 10.1021/jp309699z  1
2012 Kar T, Scheiner S, Roy AK. Reliability of approximate methods to study tip-functionalized single-wall carbon nanotubes Journal of Physical Chemistry C. 116: 25401-25406. DOI: 10.1021/jp3089947  1
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  1
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  1
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  1
2012 Scheiner S. Evaluation of DFT methods to study reactions of benzene with OH radical International Journal of Quantum Chemistry. 112: 1879-1886. DOI: 10.1002/qua.23089  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2011 Solimannejad M, Scheiner S. Unconventional H-bonds: SH⋯N interaction International Journal of Quantum Chemistry. 111: 3196-3200. DOI: 10.1002/qua.22637  1
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  1
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  1
2010 Kar T, Scheiner S, Patnaik SS, Bettinger HF, Roy AK. IR characterization of tip-functionalized single-wall carbon nanotubes Journal of Physical Chemistry C. 114: 20955-20961. DOI: 10.1021/jp104883e  1
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  1
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  1
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  1
2009 Scheiner S. Ingredients necessary for proton transfer in enzymes Israel Journal of Chemistry. 49: 139-147. DOI: 10.1560/IJC.49.2.139  1
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  1
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  1
2009 Jenkins HDB, Liebman JF, Ponikvar M, Scheiner S. The heat capacities and standard entropies of corresponding potassium and ammonium ion species: Is there a constant difference? Structural Chemistry. 20: 31-35. DOI: 10.1007/s11224-008-9402-z  1
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  1
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  1
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  1
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  1
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  1
2008 Liao MS, Watts JD, Gorun SM, Scheiner S, Huang MJ. Structure and properties of perfluoroalkylated phthalocyanines: A theoretical study Journal of Theoretical and Computational Chemistry. 7: 541-563. DOI: 10.1142/S0219633608003952  1
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  1
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  1
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  1
2008 Kar T, Scheiner S, Roy AK. The effect on acidity of size and shape of carboxylated single-wall carbon nanotubes. A DFT-SLDB study Chemical Physics Letters. 460: 225-229. DOI: 10.1016/j.cplett.2008.06.007  1
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  0.76
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  1
2007 Friedman R, Fischer S, Nachliel E, Scheiner S, Gutman M. Minimum energy pathways for proton transfer between adjacent sites exposed to water. The Journal of Physical Chemistry. B. 111: 6059-70. PMID 17488114 DOI: 10.1021/jp070781r  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2005 Liao MS, Watts JD, Huang MJ, Gorun SM, Kar T, Scheiner S. Effects of Peripheral Substituents on the Electronic Structure and Properties of Unligated and Ligated Metal Phthalocyanines, Metal = Fe, Co, Zn. Journal of Chemical Theory and Computation. 1: 1201-10. PMID 26631664 DOI: 10.1021/ct050105y  1
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  1
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  1
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  1
2005 Solimannejad M, Scheiner S. Theoretical investigation of the dihydrogen bond linking MH2 with HCCRgF (M = Zn, Cd; Rg = Ar, Kr). The Journal of Physical Chemistry. A. 109: 11933-5. PMID 16366645 DOI: 10.1021/jp0563383  1
2005 Ibrahim YM, Meot-Ner Mautner M, Alshraeh EH, El-Shall MS, Scheiner S. Stepwise hydration of ionized aromatics. Energies, structures of the hydrated benzene cation, and the mechanism of deprotonation reactions. Journal of the American Chemical Society. 127: 7053-64. PMID 15915581 DOI: 10.1021/ja050477g  1
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  1
2004 Liao MS, Kar T, Gorun SM, Scheiner S. Effects of peripheral substituents and axial ligands on the electronic structure and properties of iron phthalocyanine. Inorganic Chemistry. 43: 7151-61. PMID 15500354 DOI: 10.1021/ic035263j  1
2004 Liao MS, Kar T, Scheiner S. Actinyls in Expanded Porphyrin: A Relativistic Density-Functional Study Journal of Physical Chemistry A. 108: 3056-3063. DOI: 10.1021/jp036927d  1
2003 Liao MS, Lu Y, Scheiner S. Performance assessment of density-functional methods for study of charge-transfer complexes. Journal of Computational Chemistry. 24: 623-31. PMID 12632477 DOI: 10.1002/jcc.10226  1
2003 Liao MS, Lu Y, Parker VD, Scheiner S. DFT calculations and spectral measurements of charge-transfer complexes formed by aromatic amines and nitrogen heterocycles with tetracyanoethylene and chloranil Journal of Physical Chemistry A. 107: 8939-8948. DOI: 10.1021/jp034985t  1
2003 Liao MS, Scheiner S. β-substituted copper porphyrin cations: A2u or A1u radicals? Chemical Physics Letters. 367: 199-206. DOI: 10.1016/S0009-2614(02)01700-1  1
2002 Liao MS, Scheiner S. Comparative study of metal-porphyrins, -porphyrazines, and -phthalocyanines. Journal of Computational Chemistry. 23: 1391-403. PMID 12370942 DOI: 10.1002/jcc.10142  1
2002 Liao MS, Scheiner S. Electronic structure and bonding in metal porphyrins, metal = Fe, Co, Ni, Cu, Zn Journal of Chemical Physics. 117: 205-219. DOI: 10.1063/1.1480872  1
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  1
2002 Liao MS, Scheiner S. Relativistic effects in iron-, ruthenium-, and osmium porphyrins Chemical Physics. 285: 195-206. DOI: 10.1016/S0301-0104(02)00836-4  1
2001 Liao MS, Scheiner S. Electronic structure and bonding in metal phthalocyanines, metal=Fe, Co, Ni, Cu, Zn, Mg Journal of Chemical Physics. 114: 9780-9791. DOI: 10.1063/1.1367374  1
2000 Scheiner S. Calculation of isotope effects from first principles. Biochimica Et Biophysica Acta. 1458: 28-42. PMID 10812023  0.16
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  0.76
1996 Yi M, Scheiner S. Proton transfer between phenol and ammonia in ground and excited electronic states Chemical Physics Letters. 262: 567-572. DOI: 10.1016/S0009-2614(96)01135-9  1
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  0.16
1991 Scheiner S, Duan X. Effect of intermolecular orientation upon proton transfer within a polarizable medium. Biophysical Journal. 60: 874-83. PMID 1660318 DOI: 10.1016/S0006-3495(91)82121-X  0.01
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  0.08
1984 Kolb VM, Scheiner S. New insights in the clastic binding hypothesis for opiate-receptor interactions II: Proton-transfer mechanism. Journal of Pharmaceutical Sciences. 73: 719-23. PMID 6330345  1
1984 Kolb VM, Scheiner S. Angular dependence of the interaction energy between the N lone pair of amines and a proton: relevance to drug-receptor systems. Journal of Pharmaceutical Sciences. 73: 389-92. PMID 6325659  1
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  1
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  1
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  1
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  1
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: 10.1021/JA00452A046  1
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  1
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  1
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  1
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