Steve Scheiner

Steve Scheiner's AcademicInfluence.com Rankings

Steve Scheiner

Chemistry

#1430

World Rank

#2141

Historical Rank

Quantum Chemistry

#22

World Rank

#22

Historical Rank

Physical Chemistry

#127

World Rank

#155

Historical Rank

chemistry Degrees

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Chemistry

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Steve Scheiner's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Definition of the hydrogen bond (IUPAC Recommendations 2011) (2011) (1126)
Hydrogen Bonding: A Theoretical Perspective (1997) (1079)
Defining the hydrogen bond: An account (IUPAC Technical Report) (2011) (710)
Fundamental Properties of the CH···O Interaction: Is It a True Hydrogen Bond? (1999) (689)
Electronic structure and bonding in metal phthalocyanines, Metal=Fe, Co, Ni, Cu, Zn, Mg (2001) (489)
The pnicogen bond: its relation to hydrogen, halogen, and other noncovalent bonds. (2013) (445)
Electronic structure and bonding in metal porphyrins, metal=Fe, Co, Ni, Cu, Zn (2002) (315)
Comparison of various types of hydrogen bonds involving aromatic amino acids. (2002) (262)
Red- versus Blue-Shifting Hydrogen Bonds: Are There Fundamental Distinctions? (2002) (255)
Molecular Interactions. From van der Waals to Strongly Bound Complexes (1997) (252)
Detailed comparison of the pnicogen bond with chalcogen, halogen, and hydrogen bonds (2013) (238)
Strength of the CαH··O Hydrogen Bond of Amino Acid Residues* (2001) (216)
A new noncovalent force: comparison of P···N interaction with hydrogen and halogen bonds. (2011) (207)
Definition of the chalcogen bond (IUPAC Recommendations 2019) (2019) (203)
Relative Stability of Hydrogen and Deuterium Bonds (1996) (184)
Theoretical studies of proton transfers (1985) (180)
Sensitivity of Pnicogen, Chalcogen, Halogen and H-Bonds to Angular Distortions (2012) (168)
Influence of Hybridization and Substitution upon the Properties of the CH··O Hydrogen Bond (2001) (164)
Effects of substituents upon the P···N noncovalent interaction: the limits of its strength. (2011) (162)
Comparison of Cooperativity in CH···O and OH···O Hydrogen Bonds (2004) (155)
Weak H-bonds. Comparisons of CH···O to NH···O in proteins and PH···N to direct P···N interactions. (2011) (152)
Effects of charge and substituent on the S···N chalcogen bond. (2014) (133)
Ab initio studies of hydrogen bonds: the water dimer paradigm. (1994) (128)
Theoretical Studies of Excited State Proton Transfer in Small Model Systems (2000) (127)
SH···N and SH···P blue-shifting H-bonds and N···P interactions in complexes pairing HSN with amines and phosphines. (2011) (126)
Proton Transfers in Hydrogen Bonded Systems. Cationic Oligomers of Water (1981) (121)
Substituent effects on CL···N, S···N, and P···N noncovalent bonds. (2012) (120)
Ab initio study of intermolecular potential of H2O trimer (1991) (120)
Correction of the basis set superposition error in SCF and MP2 interaction energies. The water dimer (1986) (117)
Nonadditive effects in HF and HCl trimers (1989) (108)
Can two trivalent N atoms engage in a direct N⋯N noncovalent interaction? (2011) (102)
Bent Hydrogen Bonds and Proton Transfers (1994) (98)
Comparative study of metal‐porphyrins, ‐porphyrazines, and ‐phthalocyanines (2002) (97)
Abilities of different electron donors (D) to engage in a P···D noncovalent interaction. (2011) (97)
CH···F Hydrogen Bonds. Dimers of Fluoromethanes (2004) (97)
Contributions of NH...O and CH...O hydrogen bonds to the stability of beta-sheets in proteins. (2006) (96)
Structure, Energetics, and Vibrational Spectra of H-Bonded Systems. Dimers and Trimers of HF and HCl (1988) (96)
Can a C-H···O interaction be a determinant of conformation? (2012) (95)
Sensitivity of noncovalent bonds to intermolecular separation: hydrogen, halogen, chalcogen, and pnicogen bonds (2013) (95)
On the properties of X···N noncovalent interactions for first-, second-, and third-row X atoms. (2011) (94)
Chalcogen bonding between tetravalent SF4 and amines. (2014) (91)
Effects of Multiple Substitution upon the P∙∙∙N Noncovalent Interaction (2011) (90)
Definition of the Hydrogen Bond (2010) (89)
Systematic Elucidation of Factors That Influence the Strength of Tetrel Bonds. (2017) (88)
Conservation and functional importance of carbon-oxygen hydrogen bonding in AdoMet-dependent methyltransferases. (2013) (86)
Comparison of CH···O, SH···O, Chalcogen, and Tetrel Bonds Formed by Neutral and Cationic Sulfur-Containing Compounds. (2015) (85)
Comparison of tetrel bonds in neutral and protonated complexes of pyridineTF3 and furanTF3 (T = C, Si, and Ge) with NH3. (2017) (83)
Insertion of Lithium Ions into Carbon Nanotubes: An Ab Initio Study (2001) (83)
Comparison between hydrogen and dihydrogen bonds among H3BNH3, H2BNH2, and NH3 (2003) (82)
Comparison of P···D (D = P,N) with other noncovalent bonds in molecular aggregates. (2011) (80)
Highly Selective Halide Receptors Based on Chalcogen, Pnicogen, and Tetrel Bonds. (2016) (80)
Effects of Halogen, Chalcogen, Pnicogen, and Tetrel Bonds on IR and NMR Spectra (2019) (79)
The Nonexistence of Specially Stabilized Hydrogen Bonds in Enzymes (1995) (79)
Evaluation of the H-Bonding Properties of CH...O Interactions Based upon NMR Spectra (2000) (78)
Sulfur-Oxygen Chalcogen Bonding Mediates AdoMet Recognition in the Lysine Methyltransferase SET7/9. (2016) (77)
Noncovalent π−π Stacking and CH---π Interactions of Aromatics on the Surface of Single-Wall Carbon Nanotubes: An MP2 Study (2008) (74)
Relative strengths of NH..O and CH..O hydrogen bonds between polypeptide chain segments. (2005) (74)
Theoretical study of hydrogen bonding and proton transfer in the ground and lowest excited singlet states of tropolone (1994) (73)
Ab initio study of the intermolecular potential of Ar–H2O (1991) (73)
Comparison of Morokuma and perturbation theory approaches to decomposition of interaction energy. (NH4)+…NH3 (1990) (71)
Theoretical study of H2O–HF and H2O–HCl: Comparison with experiment (1984) (71)
Boron-Nitrogen (BN) Substitution of Fullerenes: C60 to C12B24N24 CBN Ball (2002) (71)
Analysis of the potential energy surface of Ar–NH3 (1989) (71)
Effects of basis set and electron correlation on the calculated properties of the ammonia dimer (1984) (70)
Tetrel, chalcogen, and CH⋅⋅O hydrogen bonds in complexes pairing carbonyl-containing molecules with 1, 2, and 3 molecules of CO2. (2015) (69)
Comparison of proton transfers in heterodimers and homodimers of NH3 and OH2 (1982) (69)
Comparison of π-hole tetrel bonding with σ-hole halogen bonds in complexes of XCN (X = F, Cl, Br, I) and NH3. (2016) (69)
Molecular orbital studies of enzyme activity. 2. Nucleophilic attack on carbonyl systems with comments on orbital steering. (1976) (68)
The Potential Energy Surface of (NH3)2 (1986) (68)
Proton Transfers in Hydrogen Bonded Systems. 4. Cationic Dimers of NH3 and OH2 (1982) (67)
Effect of solvent upon CH...O hydrogen bonds with implications for protein folding. (2005) (67)
Ab initio comparison of H bonds and Li bonds. Complexes of LiF, LiCl, HF, and HCl with NH3 (1984) (65)
Molecular orbital investigation of multiply hydrogen bonded systems. Formic acid dimer and DNA base pairs (1979) (65)
Comparison of the CH⋯N and CH⋯O interactions involving substituted alkanes (2000) (65)
Intermolecular potential of the methane dimer and trimer (1990) (65)
Performance assessment of density‐functional methods for study of charge‐transfer complexes (2003) (65)
Interactions between aromatic systems: dimers of benzene and s-tetrazine (1984) (64)
Proton Transfer Properties of Imidazole (1996) (64)
Basis sets for molecular interactions. 2. Application to H3NHF, H3NHOH, H2OHF, (NH3)2, and H3CHOH2 (1987) (63)
Effects of carbon chain substituents on the P⋯N noncovalent bond (2012) (62)
Defining the hydrogen bond: an account (2011) (61)
Primary and secondary basis set superposition error at the SCF and MP2 levels. H3N‐‐Li+ and H2O‐‐Li+ (1987) (60)
DFT Calculations and Spectral Measurements of Charge-Transfer Complexes Formed by Aromatic Amines and Nitrogen Heterocycles with Tetracyanoethylene and Chloranil (2003) (59)
Excited-State Energetics and Proton-Transfer Barriers in Malonaldehyde (1994) (59)
Electronic structure and bonding in unligated and ligated FeII porphyrins (2002) (57)
Noncovalent interactions in dimers and trimers of SO3 and CO (2014) (57)
Intramolecular S···O chalcogen bond as stabilizing factor in geometry of substituted phenyl-SF3 molecules. (2015) (56)
Proton transfers in hydrogen-bonded systems. 2. Electron correlation effects in diamminehydrogen(1+) (1981) (56)
Mo/ller–Plesset treatment of electron correlation effects in (HOHOH)− (1982) (56)
Hydrogen Bonding and Proton Transfers Involving the Carboxylate Group (1989) (56)
Ab Initio Molecular Orbital Estimates of Charge Partitioning between Bjerrum and Ionic Defects in Ice (1983) (56)
Hydrogen Bonding and Proton Transfer in the Ground and Lowest Excited Singlet States of o-Hydroxyacetophenone (1995) (55)
Basis sets for molecular interactions. 1. Construction and tests on (HF)2 and (H2O)2 (1987) (55)
Spectroscopic and structural signature of the CH-O hydrogen bond. (2008) (55)
Comparative Strengths of Tetrel, Pnicogen, Chalcogen, and Halogen Bonds and Contributing Factors (2018) (54)
Structure, energetics, and vibrational spectrum of H2O–HCl (1987) (54)
Effect of Adjoining Aromatic Ring upon Excited State Proton Transfer. o-Hydroxybenzaldehyde (1999) (54)
Calculation of isotope effects from first principles. (2000) (53)
Hydrogen Bonding and Proton Transfers of the Amide Group (1993) (53)
Effects of peripheral substituents and axial ligands on the electronic structure and properties of iron phthalocyanine. (2004) (52)
Implications of monomer deformation for tetrel and pnicogen bonds. (2018) (52)
Chalcogen bonds in complexes of SOXY (X, Y = F, Cl) with nitrogen bases. (2015) (52)
Ab Initio Study of Proton Transfers Including Effects of Electron Correlation (1983) (52)
Halogen, Chalcogen, and Pnicogen Bonding Involving Hypervalent Atoms. (2018) (51)
Magnitude and mechanism of charge enhancement of CH··O hydrogen bonds. (2013) (51)
Assembly of Effective Halide Receptors from Components. Comparing Hydrogen, Halogen, and Tetrel Bonds. (2017) (48)
Hydrogen bonding and proton transfers involving triply bonded atoms. Acetylene and hydrocyanic acid (1987) (48)
Comparison of halide receptors based on H, halogen, chalcogen, pnicogen, and tetrel bonds. (2017) (47)
Critical Assessment of Density Functional Methods for Study of Proton Transfer Processes (FHF) (1995) (47)
Intermolecular MH···HR Bonding in Monohydride Mo and W Complexes (1998) (46)
Effects of external ions on the energetics of proton transfers across hydrogen bonds (1985) (46)
Structure, Energetics and Vibrational Spectra of Dimers, Trimers, and Tetramers of HX (X = Cl, Br, I) (1997) (45)
Calculating the Properties of Hydrogen Bonds by ab Initio Methods (1991) (45)
Steric Crowding in Tetrel Bonds. (2018) (45)
Substituent Effects in the Noncovalent Bonding of SO2 to Molecules Containing a Carbonyl Group. The Dominating Role of the Chalcogen Bond. (2014) (44)
Effects of Peripheral Substituents on the Electronic Structure and Properties of Unligated and Ligated Metal Phthalocyanines, Metal = Fe, Co, Zn. (2005) (44)
Molecular orbital studies of enzyme activity: I: Charge relay system and tetrahedral intermediate in acylation of serine proteinases. (1975) (43)
Stepwise hydration of ionized aromatics. Energies, structures of the hydrated benzene cation, and the mechanism of deprotonation reactions. (2005) (43)
Improvement of polarized double-zeta basis sets for molecular interactions. Complexes of NH3, OH2, and FH with H+ and Li+ (1984) (42)
Molecular orbital studies of enzyme activity: catalytic mechanism of serine proteinases. (1976) (41)
S···π Chalcogen Bonds between SF2 or SF4 and C-C Multiple Bonds. (2015) (40)
Theoretical Studies of IR and NMR Spectral Changes Induced by Sigma-Hole Hydrogen, Halogen, Chalcogen, Pnicogen, and Tetrel Bonds in a Model Protein Environment (2019) (40)
Comparison between Tetrel Bonded Complexes Stabilized by σ and π Hole Interactions (2018) (40)
Analytic functions fit to proton transfer potentials (1992) (40)
Proton transfer between phenol and ammonia in ground and excited electronic states (1996) (40)
The contribution of dispersion to H-bonds between hydrides of first and second-row atoms (1986) (40)
Strongly bound noncovalent (SO3)n:H2CO complexes (n = 1, 2). (2014) (40)
Coordination of anions by noncovalently bonded σ-hole ligands (2020) (40)
Complexation of n SO2 molecules (n = 1, 2, 3) with formaldehyde and thioformaldehyde. (2014) (40)
Modification of pK values caused by change in H-bond geometry. (1985) (40)
Structure, energetics, and vibrational spectrum of H3N..HOH. (1990) (39)
The π-Tetrel Bond and its Influence on Hydrogen Bonding and Proton Transfer. (2018) (39)
Potential energy surface for dispersion interaction in (H2O)2 and (HF)2 (1990) (39)
Ab initio study of structure and cooperativity in H3N−HF−HF and H3P−HF−HF (1986) (39)
Proton Transfer in the Ground and First Excited Triplet States of Malonaldehyde (1992) (39)
Quantum Mechanical Test of Marcus Theory. Effects of Alkylation upon Proton Transfer (1986) (38)
Ionic Hydrogen Bond Effects on the Acidities, Basicities, Solvation, Solvent Bridging, and Self-Assembly of Carboxylic Groups (1999) (38)
Effect of intermolecular orientation upon proton transfer within a polarizable medium. (1991) (38)
Complexes pairing hypohalous acids with nitrosyl hydride. blue shift of a NH bond that is uninvolved in a H-bond. (2008) (37)
Effects of Molecular Charge and Methyl Substitution on Proton Transfers between Oxygen Atoms (1984) (37)
Vibrational frequencies and intensities of H-bonded and Li-bonded complexes. H3N⋅⋅HCl and H3N⋅⋅LiCl (1988) (37)
Tetrel Bonding as a Vehicle for Strong and Selective Anion Binding (2018) (36)
Boron−Nitrogen (BN) Substitution Patterns in C/BN Hybrid Fullerenes: C60-2x(BN)x (x = 1−7) (2001) (36)
The S⋯N noncovalent interaction: Comparison with hydrogen and halogen bonds (2011) (36)
Identification of spectroscopic patterns of CH...O H-bonds in proteins. (2009) (36)
Competition between Rotamerization and Proton Transfer in o-Hydroxybenzaldehyde (1998) (35)
Analysis of the reactivities of protein C-H bonds to H atom abstraction by OH radical. (2010) (35)
Hardness Profiles of Some 1,2-Hydrogen Shift Reactions (1995) (35)
Cooperativity of conventional and unconventional hydrogen bonds involving imidazole (2006) (34)
Activation and Cleavage of H-R Bonds through Intermolecular H...H Bonding upon Reaction of Proton Donors HR with 18-Electron Transition Metal Hydrides (1999) (34)
Extrapolation to the complete basis set limit for binding energies of noncovalent interactions (2012) (34)
Analysis of the principles governing proton-transfer reactions. Carboxyl group (1986) (34)
Theoretical studies of environmental effects on protein conformation. 1. Flexibility of the peptide bond. (1977) (32)
Forty years of progress in the study of the hydrogen bond (2019) (32)
Studies of dispersion energy in hydrogen‐bonded systems. H2O–HOH, H2O–HF, H3N–HF, HF–HF (1984) (32)
Preferred configurations of peptide-peptide interactions. (2013) (32)
Acetylene as potential hydrogen-bond proton acceptor (2002) (31)
Understanding noncovalent bonds and their controlling forces. (2020) (31)
Intermolecular H···H Bonding and Proton Transfer in Semisandwich Re and Ru Complexes (1998) (31)
Relationship between Strength of Hydrogen Bond and Barrier to Proton Transfer (1994) (31)
Hydrogen bonding of radicals: Interaction of dimethyl ether with HOO, HOOH, and HOO− (2006) (31)
Effects of External Ions on the Dynamics of Proton Transfer Across a Hydrogen Bond (1985) (31)
Rules for BN-Substitution in BCN−Fullerenes. Separation of BN and C Domains (2003) (31)
Regium bonds between Mn clusters (M = Cu, Ag, Au and n = 2-6) and nucleophiles NH3 and HCN. (2018) (30)
Substituent Effects on the Binding of Halides by Neutral and Dicationic Bis(triazolium) Receptors. (2015) (30)
Effects of chemical substitution upon excited state proton transfer. Fluoroderivatives of salicylaldimine (1999) (29)
Competitive Halide Binding by Halogen Versus Hydrogen Bonding: Bis-triazole Pyridinium. (2015) (29)
Complexes containing CO2 and SO2. Mixed dimers, trimers and tetramers. (2014) (29)
Comparison of σ‐hole and π‐hole tetrel bonds in complexes of borazine with TH 3 F and F 2 TO/H 2 TO (T = C, Si, Ge) (2019) (29)
Energetics, Proton Transfer Rates, and Kinetic Isotope Effects in Bent Hydrogen Bonds (1992) (29)
Theoretical investigation of the dihydrogen bond linking MH2 with HCCRgF (M = Zn, Cd; Rg = Ar, Kr). (2005) (28)
Ab Initio investigation of the structure of hydrogen halide‐amine complexes in the gas phase and in a polarizable medium (1987) (28)
Catalysis of the Aza-Diels-Alder Reaction by Hydrogen and Halogen Bonds. (2016) (28)
EXCITED STATE INTRAMOLECULAR PROTON TRANSFER IN ANIONIC ANALOGUES OF MALONALDEHYDE (1997) (28)
Theoretical evidence for a NH...XC blue-shifting hydrogen bond: complexes pairing monohalomethanes with HNO. (2007) (28)
Ionic Hydrogen Bonds in Bioenergetics. 3. Proton Transport in Membranes, Modeled by Ketone/Water Clusters (1998) (28)
Correlated proton transfer potentials. (HO-H-OH)− and (H2O-H-OH2)+ (1991) (27)
Theoretical study of proton transfers between base pairs of DNA (1978) (27)
Assessment of the Presence and Strength of H-Bonds by Means of Corrected NMR (2016) (27)
Vibrational frequencies and intensities of H‐bonded systems. 1:1 and 1:2 complexes of NH3 and PH3 with HF (1987) (26)
Proton transfers in hydrogen‐bonded systems. VI. Electronic redistributions in (N2H7)+ and (O2H5)+ (1981) (26)
Carbene triel bonds between TrR 3 (Tr = B, Al) and N‐heterocyclic carbenes (2018) (26)
Is CN− significantly anisotropic? Comparison of CN− vs Cl−: clustering with HCN and condensed-phase thermochemistry (1988) (26)
Proton Conduction by a Chain of Water Molecules in Carbonic Anhydrase (2001) (26)
COMPLEXING OF THE AMMONIUM ION BY POLYETHERS. COMPARATIVE COMPLEXING THERMOCHEMISTRY OF AMMONIUM, HYDRONIUM, AND ALKALI CATIONS (1996) (26)
Molecular Orbital Study of Proton Transfer in (H3NHOH2) (1983) (26)
Hydrogen bonded and stacked geometries of the temozolomide dimer (2016) (26)
Intermolecular H...H Bonding and Proton Transfer in Semisandwich Re and Ru Complexes (1998) (25)
Origins and properties of the tetrel bond. (2021) (25)
Interaction between Temozolomide and Water: Preferred Binding Sites (2014) (25)
Molecular orbital treatments of hydrogen bonded systems. 2. Dimers of water and HCN (1980) (25)
Calculation of barriers to proton transfer using multiconfiguration self-consistent-field methods. I. Effects of localization (1992) (25)
Proton-donor properties of water and ammonia in van der Waals complexes with rare-gas atoms. Kr-H2O and Kr-NH3 (1992) (25)
Ability of IR and NMR Spectral Data to Distinguish between a Tetrel Bond and a Hydrogen Bond. (2018) (24)
Comparison of Various Means of Evaluating Molecular Electrostatic Potentials for Noncovalent Interactions (2018) (24)
Comparison of proton transfers in (S2H5)+ and (O2H5)+ (1985) (24)
On the ability of pnicogen atoms to engage in both σ and π-hole complexes. Heterodimers of ZF2C6H5 (Z = P, As, Sb, Bi) and NH3 (2019) (24)
Substitution Patterns in Mono-BN-Fullerenes: Cn (n = 20, 24, 28, 32, 36, and 40) (2004) (24)
Accurate Evaluation of SCF and MP2 Components of Interaction Energies. Complexes of HF, OH2 and NH3 with Li+ (1988) (24)
Strength of the Calpha H..O hydrogen bond of amino acid residues. (2001) (24)
Anionic CH⋅⋅⋅X- hydrogen bonds: origin of their strength, geometry, and other properties. (2015) (23)
Theoretical vibrational study of FX...NH3 (X=H, D, Li) complexes (1991) (23)
Correlation between interaction energy and shift of the carbonyl stretching frequency (1990) (23)
Comparison between proton transfers involving carbonyl and hydroxyl oxygens (1985) (23)
Crystallographic and Computational Characterization of Methyl Tetrel Bonding in S-Adenosylmethionine-Dependent Methyltransferases (2018) (23)
The proton position in hydrogen halide-amine complexes. BrH-NH3 and BrH-NH2CH3 (1987) (23)
Structure, Stability, and Bonding of BC2N: An ab Initio Study (1998) (23)
Ab initio study of the structure of guanine-cytosine base pair conformers in gas phase and polar solvents (1995) (23)
Differential Binding of Tetrel-Bonding Bipodal Receptors to Monatomic and Polyatomic Anions (2019) (23)
Aerogen bonds formed between AeOF2 (Ae = Kr, Xe) and diazines: comparisons between σ-hole and π-hole complexes. (2018) (22)
Stabilities and properties of complexes pairing hydroperoxyl radical with monohalomethanes. (2006) (22)
Basis Set Superposition Error in Proton Transfer Potentials (1992) (22)
The strength with which a peptide group can form a hydrogen bond varies with the internal conformation of the polypeptide chain. (2007) (22)
IR Characterization of Tip-Functionalized Single-Wall Carbon Nanotubes (2010) (21)
Dual Geometry Schemes in Tetrel Bonds: Complexes between TF4 (T = Si, Ge, Sn) and Pyridine Derivatives (2019) (21)
How Many Pnicogen Bonds can be Formed to a Central Atom Simultaneously? (2020) (21)
Interactions between temozolomide and guanine and its S and Se‐substituted analogues (2017) (21)
INTER- AND INTRAMOLECULAR HYDROGEN BONDS WITH TRANSITION METAL ATOMS IN METALLOCENES OF THE IRON SUBGROUP (1998) (21)
Tuning the competition between hydrogen and tetrel bonds by a magnesium bond. (2019) (20)
Triel-Bonded Complexes between TrR3 (Tr=B, Al, Ga; R=H, F, Cl, Br, CH3 ) and Pyrazine. (2018) (20)
Factors contributing to distortion energies of bent hydrogen bonds: implications for proton-transfer potentials (1989) (20)
Kinetics of proton transfer in (H3CH..CH3) (1987) (20)
Site and chirality selective chemical modifications of boron nitride nanotubes (BNNTs) via Lewis acid-base interactions. (2015) (20)
Minimum energy pathways for proton transfer between adjacent sites exposed to water. (2007) (20)
Analysis of the Principles Governing Proton-Transfer Reactions. Comparison of the Imine and Amine Groups (1985) (20)
Competition between carboxylic and phenolic groups for the preferred sites at the periphery of graphene – A DFT study (2014) (20)
Hexacoordinated Tetrel-Bonded Complexes between TF4 (T=Si, Ge, Sn, Pb) and NCH: Competition between σ- and π-Holes. (2019) (20)
Factors influencing proton positions in biomolecules (1986) (20)
The Ionic Hydrogen Bond. 5. Polydentate and Solvent-Bridged Structures. Complexing of the Proton and the Hydronium Ion by Polyethers (1994) (20)
Proton transfers between first‐ and second‐row atoms: (H2OHSH2)+ and (H3NHSH2)+ (1984) (20)
Switchable Aromaticity in an Isostructural Mn Phthalocyanine Series Isolated in Five Separate Redox States. (2019) (20)
Long-range behavior of noncovalent bonds. Neutral and charged H-bonds, pnicogen, chalcogen, and halogen bonds (2015) (20)
Quantum chemical analysis of the energetics of the anti and gauche conformers of ethanol (2009) (20)
Manipulating unconventional CH-based hydrogen bonding in a methyltransferase via noncanonical amino acid mutagenesis. (2014) (19)
Theoretical investigation of the weakly dihydrogen bonded complexes FArCCH...HBeX (X = H, F, Cl, Br). (2005) (19)
Ground and Excited State Intramolecular Proton Transfer in OCCNN Ring (1993) (19)
Ab initio study of FH–PH3 and ClH–PH3 including the effects of electron correlation (1984) (19)
The Hydrogen Bond: A Hundred Years and Counting (2019) (18)
The geometry and internal rotational barrier of carbamic acid and several derivatives (1988) (18)
Isotropy in Ionic Interactions. 2. How Spherical is the Ammonium Ion? Comparison of the Gas-Phase Clustering Energies and Condensed-Phase Thermochemistry of K+ and NH4+ (1991) (18)
Ab initio investigation of interactions between models of local anesthetics and receptor: complexes involving amine, phosphate, amide, Na+, K+, Ca2+, and Cl-. (1988) (18)
Theoretical study on relationship between structure of mercapto-triazole derivatives and inhibition performance (2012) (18)
Relativistic effects in iron-, ruthenium-, and osmium porphyrins (2002) (18)
New insights in the clastic binding hypothesis for opiate-receptor interactions II: Proton-transfer mechanism. (1984) (17)
Effect of ionic charge on the CH···π hydrogen bond. (2014) (17)
Interpretation of Spectroscopic Markers of Hydrogen Bonds. (2016) (17)
Actinyls in Expanded Porphyrin: A Relativistic Density-Functional Study† (2004) (17)
Theoretical vibrational study of the FX⋅⋅⋅O(CH3)2 hydrogen‐bonded complex (1988) (17)
Hardness and Chemical Potential Profiles for Some Open-Shell HAB → HBA Type Reactions. Ab Initio and Density Functional Study (1998) (17)
Contributions of various noncovalent bonds to the interaction between an amide and S-containing molecules. (2012) (17)
Influence of basis set on the calculated properties of (H3N–HCl) (1985) (17)
Energetics of proton transfer between carbon atoms (H3CH CH3) (1986) (17)
Variational transition state theory calculation of proton transfer dynamics in (H3CH...CH3) (1993) (17)
Effect of CH···O hydrogen bond length on the geometric and spectroscopic features of the peptide unit of proteins (2010) (17)
Theoretical and physical principles of organic reactivity (1997) (16)
Theoretical Analysis of the Contributions Made by CH••OH Bonds to Protein Structure (2010) (16)
Building a Better Halide Receptor: Optimum Choice of Spacer, Binding Unit, and Halosubstitution. (2016) (16)
Proton transfers in hydrogen bonded systems. Electron correlation effects in (H3NHOH2) (1981) (16)
EFFECTS OF MOLECULAR CHARGE AND METHYL SUBSTITUTION ON PROTON TRANSFER BETWEEN OXYGEN ATOMS (1985) (16)
Anion⋅⋅⋅Anion Attraction in Complexes of MCl3- (M = Zn, Cd, Hg) with CN. (2020) (16)
Molecular orbital studies of enzyme activity. 4. Hydrolysis of peptides by carboxypeptidase A. (1977) (16)
Unconventional H‐bonds: SH···N interaction (2011) (16)
Dissection of the Factors Affecting Formation of a CH∙∙∙O H-Bond. A Case Study (2015) (15)
Contribution of dispersion to the properties of H2S--HF and H2S--HCl (1985) (15)
Structures and energetics of clusters surrounding diatomic anions stabilized by hydrogen, halogen, and other noncovalent bonds (2020) (15)
QUANTUM CHEMICAL STUDIES OF PROTON TRANSPORT THROUGH BIOMEMBRANES * (1981) (15)
Relationship between the angular characteristics of a hydrogen bond and the energetics of proton transfer occurring within (1988) (15)
The interplay between charge transfer, rehybridization, and atomic charges in the internal geometry of subunits in noncovalent interactions (2015) (15)
Variation of atomic charges during proton transfer in hydrogen bonds (1994) (15)
Influence of intramolecular hydrogen bonding on the electronic structure of oxymorphone. (1980) (15)
Theoretical investigation on the mechanism of LiH + NH3 → LiNH2 + H2 reaction (2008) (15)
Effect of secondary basis-set superposition error upon calculated vibrational intensities (1986) (15)
Special Issue: Intramolecular Hydrogen Bonding 2017 (2017) (15)
Comparison of methods for calculating the properties of intramolecular hydrogen bonds. Excited state proton transfer (1999) (15)
The ditetrel bond: noncovalent bond between neutral tetrel atoms. (2020) (15)
Energies of polypeptides: theoretical conformational study of polyglycine using quantum mechanical partitioning. (1978) (15)
Underlying source of the relation between polypeptide conformation and strength of NH···O hydrogen bonds (2007) (15)
Site Preferences of Carboxyl Groups on the Periphery of Graphene and their Characteristic IR Spectra (2013) (15)
Comparison of BN and AlN Substitution on the Structure and Electronic and Chemical Properties of C60 Fullerene (2003) (15)
The effect on acidity of size and shape of carboxylated single-wall carbon nanotubes. A DFT-SLDB study (2008) (15)
Existence and Characterization of HOO-HOOOH Radical-Molecule Complexes: A Computational Study (2009) (14)
Competition between Intra and Intermolecular Triel Bonds. Complexes between Naphthalene Derivatives and Neutral or Anionic Lewis Bases (2020) (14)
Comparison between Hydrogen and Halogen Bonds in Complexes of 6-OX-Fulvene with Pnicogen and Chalcogen Electron Donors. (2019) (14)
Noncovalent Bonds between Tetrel Atoms. (2020) (14)
Crystallographic and Theoretical Evidences of Anion⋅⋅⋅Anion interaction. (2021) (14)
The CH··O Hydrogen Bond. A Historical Account (2005) (14)
B═N Bond Cleavage and BN Ring Expansion at the Surface of Boron Nitride Nanotubes by Iminoborane (2015) (14)
Halogen Bonds Formed between Substituted Imidazoliums and N Bases of Varying N-Hybridization (2017) (14)
Torsional and Electronic Factors Control the C−H⋅⋅⋅O Interaction (2016) (14)
Ab Initio Studies of the Structure, Energetics, and Vibrational Spectra of Hydrogen-Bonded Systems (1989) (14)
On the Stability of Interactions between Pairs of Anions - Complexes of MCl3 - (M=Be, Mg, Ca, Sr, Ba) with Pyridine and CN. (2020) (14)
Calculation of barriers to proton transfer using variations of multiconfiguration self‐consistent‐field methods. II. Configuration interaction (1992) (14)
On the capability of metal–halogen groups to participate in halogen bonds (2019) (13)
INFLUENCE OF ISOTOPIC SUBSTITUTION ON STRENGTH OF HYDROGEN BONDS OF COMMON ORGANIC GROUPS (1997) (13)
Complexes Pairing Aliphatic Amines with Hydroxyl and Hydroperoxyl Radicals: A Computational Study (2008) (13)
Effect of nonproximate atomic substitution on excited state intramolecular proton transfer (1998) (13)
Analysis of catalytic mechanism of serine proteases. Viability of the ring-flip hypothesis. (2008) (13)
Unusual Low-Vibrational C═O Mode of COOH Can Distinguish between Carboxylated Zigzag and Armchair Single-Wall Carbon Nanotubes (2012) (13)
Nature of interactions in open-shell complexes pairing H2X with HXX, X=S,O (2009) (13)
Ab initio investigation of interactions between models of membrane-active compounds and polar groups of membranes: complexes involving amine, ether, amide, phosphate, and carboxylate. (1991) (13)
Noncovalent Bonds through Sigma and Pi-Hole Located on the Same Molecule. Guiding Principles and Comparisons (2021) (13)
Three-dimensional spatial characteristics of primary and secondary basis set superposition error (1987) (13)
Analysis of complexes pairing hydroperoxyl radical with peroxyformic acid. (2007) (13)
Reliability of Approximate Methods to Study Tip-Functionalized Single-Wall Carbon Nanotubes (2012) (13)
The Proton Position in Amine-HX (X=Br, I) Complexes (1992) (13)
Pnicogen Bonds Pairing an Anionic Lewis Acid with Neutral and Anionic Bases. (2020) (13)
Structure and Energetics of Weakly Bound Complexes. Systems Incorporating NH3 and PH3 (1989) (13)
Contribution of CH··X Hydrogen Bonds to Biomolecular Structure (2006) (13)
BN-naphthalene and carbon-containing derivatives: an ab initio study (1997) (13)
Effect of bond multiplicity upon hydrogen bonding and proton transfers. Double bonded atoms (1992) (13)
Evaluation of DFT Methods to Study Reactions of Benzene with OH Radical (2012) (13)
Dependence of NMR chemical shifts upon CH bond lengths of a methyl group involved in a tetrel bond (2019) (13)
Influence of monomer deformation on the competition between two types of σ-holes in tetrel bonds. (2019) (12)
Ab initio study of He(1S)+Cl2(X 1Σg,3Πu) potential energy surfaces (1994) (12)
Weak hydrogen bonds in complexes pairing monohalomethanes with neutral formic acid (2006) (12)
Cooperativity of multiple H-bonds in influencing structural and spectroscopic features of the peptide unit of proteins (2010) (12)
Role of polarization functions in cation binding. H3NLi+ and H2OLi+ (1985) (12)
Transfer of a Proton between N atoms in Excited Electronic States of 1,5-Diaza-1,3-Pentadiene (1995) (12)
Interactions of Nucleic Acid Bases with Temozolomide. Stacked, Perpendicular, and Coplanar Heterodimers. (2016) (11)
Role of d functions in ab initio calculation of the equilibrium structure of H2S–HF (1983) (11)
Competition between a Tetrel and Halogen Bond to a Common Lewis Acid. (2020) (11)
The F-Halogen Bond: Conditions for its Existence. (2020) (11)
Internal Rotations in Aliphatic Molecules: n-Butane and 2,2,3,3-Tetrafluorobutane (1980) (11)
Water-Mediated Carbon-Oxygen Hydrogen Bonding Facilitates S-Adenosylmethionine Recognition in the Reactivation Domain of Cobalamin-Dependent Methionine Synthase. (2018) (11)
Chalcogen bonding of two ligands to hypervalent YF4 (Y = S, Se, Te, Po). (2019) (11)
Hydrogen bonding of the carbonyl groups of uridine nucleosides (1983) (11)
NXY halogen bonds. Comparison with NHY H-bonds and CXY halogen bonds. (2016) (11)
Theoretical insight into a feasible strategy of capturing, storing and releasing toxic HCN at the surface of doped BN-sheets by charge modulation (2019) (10)
PROTON TRANSFER IN GROUND AND EXCITED ELECTRONIC STATES OF GLYOXALMONOHYDRAZINE (1995) (10)
H‐bonding and stacking interactions between chloroquine and temozolomide (2016) (10)
Regioselectivity of the interaction of temozolomide with borane and boron trifluoride (2015) (10)
Violation of Electrostatic Rules: Shifting Balance between Pnicogen Bond and Lone Pair-π Interaction Tuned by Substituents. (2019) (10)
Angular dependence of the interaction energy between the N lone pair of amines and a proton: relevance to drug-receptor systems. (1984) (10)
Structures of clusters surrounding ions stabilized by hydrogen, halogen, chalcogen, and pnicogen bonds (2019) (10)
Modeling of coupled proton transfers by analytic functions (1992) (10)
Experimental and Theoretical Studies of Dimers Stabilized by Two Chalcogen Bonds in the Presence of a N···N Pnicogen Bond. (2021) (10)
Structure, stability and bonding of (BC2N)n, n=2,3: an ab initio study (2000) (10)
Proton and Lithium Ion Transfer between Two Water Molecules with an External Restraining Force (1995) (9)
Enhancing the Reduction Potential of Quinones via Complex Formation. (2016) (9)
Effects of alkylation upon the proton affinities of nitrogen and oxygen bases (1985) (9)
Participation of S and Se in hydrogen and chalcogen bonds (2021) (9)
Optical Stability of 1,1′-Binaphthyl Derivatives (2019) (9)
Relationships between Bond Strength and Spectroscopic Quantities in H-Bonds and Related Halogen, Chalcogen, and Pnicogen Bonds. (2020) (9)
Comparison of Bifurcated Halogen with Hydrogen Bonds (2021) (9)
Substituent Effects upon Protonation-Induced Red Shift of Phenyl−Pyridine Copolymers (2002) (9)
Basis set dependence of protonation reactions of NH3, OH2, and SH2 (1982) (9)
Coordination of a Central Atom by Multiple Intramolecular Pnicogen Bonds. (2020) (9)
β-Substituted copper porphyrin cations: A2u or A1u radicals? (2003) (8)
Computational Insights into Mg‐Cl Complex Electrolytes for Rechargeable Magnesium Batteries (2019) (8)
Three-Center Bond Index Profiles (1996) (8)
Structure and Properties of Perfluoroalkylated Phthalocyanines. A Theoretical Study (2008) (8)
Competition between lone pair–π, halogen bond, and hydrogen bond in adducts of water with perhalogenated alkenes C2ClnF4−n (n = 0–4) (2014) (8)
Interactions between Thiourea and Imines. Prelude to Catalysis. (2015) (8)
Structure and Properties of [8]BN-Circulenes: Inorganic Analogues of [8]Circulenes (2015) (8)
Do phenolic and carboxylic groups coexist at the tips of oxidized single-wall carbon nanotubes (o-SWNTs)? (2014) (8)
Interactions between temozolomide and quercetin (2016) (8)
Effects of External Ions upon Proton Transfer Reactions. H-Bonded Systems Containing HCOOH (1988) (7)
Ab Initio Studies of Hydrogen Bonding (1991) (7)
Effect of Magnesium Bond on the Competition Between Hydrogen and Halogen Bonds and the Induction of Proton and Halogen Transfer. (2018) (7)
Influence of Electron Correlation Effects on Calculated Properties and Vibrational Spectra of FF...NH3 and FCl...NH3 charge transfer complexes (1996) (7)
Molecular modelling of the antiarrhythmic-receptor interaction (1994) (7)
Bonding rearrangements of hydrogen-bonded complexes involving alkynes. (2008) (7)
Microsolvation of anions by molecules forming CH··X− hydrogen bonds (2015) (7)
An exploration of the ozone dimer potential energy surface. (2014) (7)
The Basis Set Dependence of Structures and Energies of Various States of Cyclodisiloxane (1986) (7)
Anion-anion and anion-neutral triel bonds. (2021) (7)
Extraction of the Principles of Proton Transfers by AB Initio Methods (1992) (7)
Factors Contributing to Distortion Energies of Bent H-Bonds. 2. Imine, Carbonyl, Carboxyl and Carboxylate Groups (1990) (7)
A DFT/TDDFT study of Group 4A metal porphyrins (2003) (7)
Characterization of Type I and II Interactions between Halogen Atoms (2022) (7)
Dissection of the Origin of π-Holes and the Noncovalent Bonds in Which They Engage. (2021) (7)
Angular dependence of hydrogen bond energy in neutral and charged systems containing CH and NH proton donors (2015) (6)
Modeling proton transfer potentials in angularly deformed hydrogen bonds (1993) (6)
Ab initio studies of hydrogen-bonded complexes between uracil and HCl (1991) (6)
Comparison between hydrogen and dihydrogen bonds among H 3 BNH 3 , H 2 BNH 2 , and NH 3 (2003) (6)
Relative Strengths of a Pnicogen and a Tetrel Bond and Their Mutual Effects upon One Another. (2021) (6)
Fundamental aspects of lithium ion transfer (1992) (6)
Ab initio calculations of hardness and chemical potential of open shell systems using SCF, MP2 and MP4 methods (1998) (6)
Weak σ-Hole Triel Bond between C5H5Tr (Tr=B, Al, Ga) and Haloethyne: Substituent and Cooperativity Effects. (2020) (6)
Dissection of basis set superposition error at SCF and correlated levels: HF dimer (1989) (6)
Proximity Effects of Substituents on Halogen Bond Strength. (2021) (6)
Computational approaches and sigma-hole interactions: general discussion. (2017) (6)
CH···O Hydrogen Bonding (2000) (6)
Ability of Lewis Acids with Shallow σ-Holes to Engage in Chalcogen Bonds in Different Environments (2021) (6)
The Magnitude and Mechanism of Charge Enhancement of CH · · O H-bonds (2014) (6)
Comparison of Ground and Triplet State Geometries of Malonaldehyde (1993) (6)
Theoretical calculation of energetics of proton translocation through membranes. (1986) (6)
On the Ability of Nitrogen to Serve as an Electron Acceptor in a Pnicogen Bond. (2021) (6)
Contributions of NH··O and CH··O H-Bonds to the Stability of β-Sheets in Proteins (2006) (6)
Behavior of interaction energy and intramolecular bond stretch in linear and bifurcated hydrogen bonds (1993) (5)
Energetics and Electronic Rearrangements of Proton Transfer in (H3NHOH2) (1983) (5)
Anion–Anion Interactions in Aerogen-Bonded Complexes. Influence of Solvent Environment (2021) (5)
Site-Site Function and Successive Reaction Counterpoise Calculation of Basis Set Superposition Error for Proton Transfer (1995) (5)
Proton Transfer in H5O2+ and H3O2- with an External Restraining Force (1995) (5)
Anionanion (MX3-)2 dimers (M = Zn, Cd, Hg; X = Cl, Br, I) in different environments. (2021) (5)
Carbon as an Electron Donor Atom (2021) (5)
Probing the Hydrogen-Bonding Environment of Individual Bases in DNA Duplexes with Isotope-Edited Infrared Spectroscopy (2021) (5)
Complexes of HArF and AuX (X = F, Cl, Br, I). Comparison of H‐bonds, halogen bonds, F‐shared bonds and covalent bonds (2020) (5)
The ability of a tetrel bond to transition a neutral amino acid into a zwitterion (2019) (5)
Hydrogen Bonding and Proton Transfers Involving Triply Bonded Atoms. HCCH and HCN. (1987) (5)
Theoretical Study of Internal Rotation in Perfluorobutadiene (1984) (5)
Periodicity in proton conduction along a H‐bonded chain. Application to biomolecules (2008) (4)
Principles Guiding the Square Bonding Motif Containing a Pair of Chalcogen Bonds between Chalcogenadiazoles. (2022) (4)
Ab initio investigation of hydrogen bonding by carbamates: Complexes including N-methyl methylcarbamate, N-phenyl methylcarbamate, dimethyl ether and methyl acetate (1988) (4)
AM1 and ab initio studies of aminomethylphosphonic acid (1991) (4)
Effect of carbon hybridization in C-F bond as an electron donor in triel bonds. (2020) (4)
New ideas from an old concept: the hydrogen bond (2019) (4)
Xechalcogen aerogen bond. Effect of substituents and size of chalcogen atom. (2020) (4)
Quantum Mechanical Partitioning of the Energies of Polypeptides: Conformational Study of Polyglycine (1978) (4)
Proton transfers in hydrogen‐bonded systems V. Analysis of electronic redistributions in (N2H7)+ (1981) (4)
Ab initio investigations of the hydrolysis of the carbamate bond (1990) (4)
Versatility of the Cyano Group in Intermolecular Interactions (2020) (4)
Proton‐donor properties of water and ammonia in van der Waals complexes. Be–H2O and Be–NH3 (1993) (4)
On the underlying source of energetics of bending of hydrogen bonds (1992) (3)
Interactions involving aromatic systems: Benzene + acetylene (1984) (3)
Deprotonation energy of ground and excited states of HCN (1991) (3)
Calculation of barriers to proton transfer using a variety of electron correlation methods (1992) (3)
Influence of Substituents in the Benzene Ring on the Halogen Bond of Iodobenzene with Ammonia. (2022) (3)
Characterization of ground and excited electronic state deprotonation energies of systems containing double bonds using natural bond orbital analysis (1996) (3)
The balance between side-chain and backbone-driven association in folding of the α-helical influenza A transmembrane peptide (2020) (3)
Competition between Inter and Intramolecular Tetrel Bonds: Theoretical Studies Complemented by CSD Survey. (2021) (3)
Effects of electron correlation upon molecular interactions: Correction of the electrostatic interaction between DNA bases (1988) (3)
The heat capacities and standard entropies of corresponding potassium and ammonium ion species: is there a constant difference? (2009) (3)
Does Thermochemical Mimicry Extend to Gibbs Energies? The Differences of K+ and NH4+, and of Na+ and H3O+ (1999) (3)
The Potential Energy Surface and Equilibrium Geometry of Ar··PH3 (1989) (3)
PROTON TRANSFERS IN HYDROGEN-BONDED SYSTEMS. CATIONIC OLIGOMERS OF WATER (1981) (3)
Resonance-assisted intramolecular triel bonds. (2022) (3)
Anatomy of π-hole bonds: Linear systems. (2021) (3)
Applicability of the Marcus equation to proton transfer in symmetric and unsymmetric systems (1993) (3)
First steps in growth of a polypeptide toward β-sheet structure. (2013) (3)
Various Sorts of Chalcogen Bonds Formed by an Aromatic System. (2022) (3)
Fundamental Features of Hydrogen Bonds (1999) (3)
Triel bonds within anion···anion complexes. (2021) (2)
Maximal occupation by bases of π‐hole bands surrounding linear molecules (2021) (2)
Solvation Enhances the Distinction between Carboxylated Armchair and Zigzag Single-Wall Carbon Nanotubes (SWNT-COOH) (2017) (2)
Spodium and tetrel bonds involving Zn(II)/Cd(II) and their interplay (2022) (2)
Enhancement of the Tetrel Bond by the Effects of Substituents, Cooperativity, and Electric Field. Transition from Noncovalent to Covalent Bond. (2021) (2)
Unusual substituent effects in the Tr···Te triel bond (2020) (2)
Diboron Bonds between BX3 (X=H, F, CH3) and BYZ2 (Y=H, F; Z=CO, N2, CNH). (2021) (2)
The CH‥O H-Bond as a Determining Factor in Molecular Structure (2015) (2)
THEORETICAL STUDIES OF ENVIRONMENTAL EFFECTS ON PROTEIN CONFORMATION. 1. FLEXIBILITY OF THE PEPTIDE BOND (1978) (2)
Deprotonation Energy and Charge Redistribution in Excited States of Acetylene (1991) (2)
Noncovalent bond between tetrel π-hole and hydride. (2021) (2)
An Updated Description of the Hydrogen Bond and Related Noncovalent Bonds (2018) (2)
Additivity of the effects of external ions and dipoles upon the energetics of proton transfer (2009) (2)
Search for Analytical Functions to Simulate Proton Transfers in Hydrogen Bonds (1994) (2)
Mixed Dimers , Trimers and Tetramers (2014) (2)
Comparison of Lithium and Hydrogen Bonds (1995) (2)
Comments on orbital steering (2009) (2)
Effects of Angular Deformation on the Energetics of the SN2 Reaction (2016) (2)
Experimental and Theoretical Evidence of Attractive Interactions between Dianions: [PdCl4]2- ···[PdCl4]2- (2021) (2)
Monitoring the Charge Distribution during Proton and Sodium Ion Conduction along Chains of Water Molecules and Protein Residues (2017) (2)
The halogen bond in solution: general discussion. (2017) (2)
The Role of Hydrogen Bonds in Interactions between [PdCl4]2− Dianions in Crystal (2022) (2)
QUANTUM MECHANICAL PARTITIONING OF THE ENERGIES OF POLYPEPTIDES. CONFORMATIONAL STUDY OF POLYGLYCINE (1979) (2)
Beyond the halogen bond: general discussion. (2017) (1)
Molecular Orbital Treatment of Hydrogen Bonded Systems (1983) (1)
Strength of the C a H zz O Hydrogen Bond of Amino Acid Residues* (2001) (1)
Azabuckybowl-based molecular pincers of fullerenes: A noncovalent intermolecular D-A-D system (2021) (1)
Ab initio study of intermolecular potential of H 2 O trimer (2017) (1)
O interaction be a determinant of conformation ? (2012) (1)
Search for an exothermic halogen bond between anions. (2022) (1)
INTERNAL ROTATIONS IN ALIPHATIC MOLECULES: N‐BUTANE AND 2,2,3,3‐TETRAFLUOROBUTANE (1980) (1)
Møller-Plesset Treatment of Electron Correlation in (HOHOH)- (2018) (1)
MOLECULAR ORBITAL STUDIES OF ENZYME ACTIVITY. 2. NUCLEOPHILIC ATTACK ON CARBONYL SYSTEMS WITH COMMENTS ON ORBITAL STEERING (1976) (1)
Enhancement of tetrel bond involving tetrazole-TtR3 (Tt = C, Si; R = H, F). Promotion of SiR3 transfer by a triel bond. (2022) (1)
Analysis of Proton Translocation through Hydrogen-Bonded Chains using Molecular Orbital Methods (1985) (1)
Comparison of halogen with proton transfer. Symmetric and asymmetric systems (2019) (1)
Discussion of Papers Presented at the Symposium: Ab Inition Molecular Orbital Estimates of Charge Partitioning between Bjerrum and Ionic Defects in Ice. (1983) (1)
Solvation of Hydrogen Bonded Systems: CH···O, OH···O, and Cooperativity (2008) (1)
Properties and Stabilities of Cyclic and Open Chains of Halogen Bonds. (2022) (1)
Involvement of Arsenic Atom of AsF3 in Five Pnicogen Bonds: Differences between X-ray Structure and Theoretical Models (2022) (1)
Ab Initio Investigations of Interactions between Models of Local Anesthetics and Polar Groups of Membranes (1992) (1)
Comparison of Proton Transfers in Cationic Heterodimers and Homodimers of NH 3 and OH 2 (2018) (1)
Quantum Chemical Studies of Proton Transport in Biomembranes (1981) (1)
Ingredients Necessary for Proton Transfer in Enzymes (2009) (1)
Calculation of deuterium isotope effects in proton transfer reactions (1994) (1)
Interactions of (MY)6 (M = Zn, Cd; Y = O, S, Se) quantum dots with N-bases (2019) (1)
Fabricating Flexible Packaging Batteries in General Chemistry Laboratories (2021) (1)
Ab initio Investigation of Hydrogen Bonding by Carbamates: Complexes Including N‐Methyl Methylcarbamate, N‐Phenyl Methylcarbamate, Dimethyl Ether and Methyl Acetate. (1989) (1)
Competition between Intra and Intermolecular Pnicogen Bonds. Complexes between Naphthalene Derivatives and Neutral or Anionic Bases. (2022) (1)
Quantum Mechanical Studies of Proton Translocation in Biological Systems (1985) (0)
Review of: Theoretical & Physical Principles of Organic Reactivity, by Addy Pross (1997) (0)
initio study of FH – PH 3 and ClH – PH 3 including the effects of electron correlation (2017) (0)
Competitive Halid eB inding by Halogen Versu sHydrogen Bonding :B is-triazole Pyridinium (2015) (0)
Studies of dispersion energy in hydrogen ‐ bonded systems . H 2 O – HOH , H 2 O – HF , H 3 N – HF , HF – HF (2018) (0)
Cover Feature: Influence of Substituents in the Benzene Ring on the Halogen Bond of Iodobenzene with Ammonia (ChemPhysChem 6/2022) (2022) (0)
MacMillan Encyclopedia of Chemistry (2010) (0)
Computational Insights into Mg-Cl Complex Electrolytes for Rechargeable Mg Batteries (2020) (0)
Comparison of BN and AlN Substitution on the Structure and Properties of C60 Fullerene (2003) (0)
Bent Transition States Effects of Angular Deformation on the Energetics of the SN 2 Reaction (2016) (0)
Calculation of Barriers to Proton Transfer Using Variations of Multi-Configuration Self‐Consistent Field Methods. I. Combinations of Orbitals (1992) (0)
Geometric Requirements of Proton Transfers (1993) (0)
Principles of Proton Transfer Reactions (1990) (0)
Introduction to Radicals Issue (2012) (0)
Proton transfers between first and second-row atoms : ( H 2 0 HSH 2 ) + and ( H 3 NHSH 2 ) + (2002) (0)
Can HCCH/HBNH Break B═N/C═C Bonds of Single-Wall BN/Carbon Nanotubes at Their Surface? (2017) (0)
Contribution of Dispersion to the Properties of H-Bonded Systems. Complexes of HF and HCl with NH3, PH3, H2O, and H2S (1986) (0)
Folding of the Transmembrane 25-Residues Influenza A M2 and Ala-25 Peptides (2020) (0)
Solid-state chemistry and applications: general discussion. (2017) (0)
Competition between the Two σ-Holes in the Formation of a Chalcogen Bond. (2023) (0)
CCDC 1429608: Experimental Crystal Structure Determination (2017) (0)
Insights into the nature of non-covalent bonds accessible by quantum calculations (2021) (0)
Introduction to the Volume (2015) (0)
Segmentation and additive approach: A reliable technique to study noncovalent interactions of large molecules at the surface of single‐wall carbon nanotubes (2016) (0)
Tunable Optical Polymer Systems (TOPS) (2001) (0)
Experimental and Theoretical Evidence of a Pb⋅⋅⋅Pb Ditetrel Bond Without a σ-Hole. (2022) (0)
Utah State University From the SelectedWorks of Steve Scheiner January 1 , 1993 Proton ‐ donor properties of water and ammonia in van der Waals complexes . Be – H 2 O and Be – NH 3 (2017) (0)
Inside Back Cover: Building a Better Halide Receptor: Optimum Choice of Spacer, Binding Unit, and Halosubstitution (ChemPhysChem 6/2016) (2016) (0)
Ab Initio Studies of Small H-Bonded Clusters (1989) (0)
Quantum Chemical Approach to Study the Mechanisms of Proton Translocation across Membranes through Protein Molecules (1985) (0)
Proton transfer potentials in hydrogen‐bonded systems: (H5O2)+ (2009) (0)
Does a halogen bond require positive potential on the acid and negative potential on the base? (2023) (0)
Frontispiece: Anionic CH⋅⋅⋅X− Hydrogen Bonds: Origin of Their Strength, Geometry, and Other Properties (2015) (0)
Factors contributing to halogen bond strength and stretch or contraction of internal covalent bond. (2023) (0)
Partial transfer of bridging atom in halogen-bonded complexes (2021) (0)
On the reliability of atoms in molecules, noncovalent index, and natural bond orbital to identify and quantify noncovalent bonds (2022) (0)
Participation of the Carboxyl Group in Proton Transfers (1986) (0)
Spectroscopic Signature of Noncovalent Bonds (2020) (0)
Publisher's Note: “An exploration of the ozone dimer potential energy surface” [J. Chem. Phys. 140, 244311 (2014)] (2014) (0)
Primary and secondary basis set superposition error at the SCF and MP 2 levels : H 3 N-- Li + and H 2 0-- Li + (2001) (0)
Control of Protonation States of Groups in Proteins by Adjustment of H-Bond Geometry (1985) (0)
Segmentation and Additive Approach (SAA) – A Reliable Technique to Study Noncovalent Interactions of Large Molecules at the Surface of Single-Wall Carbon Nanotubes (SWNTs) (2020) (0)
Review of: The Nature of the Hydrogen Bond, by G. Gilli and P. Gilli (2010) (0)
Crystal Structure Survey and Theoretical Analysis of Bifurcated Halogen Bonds (2022) (0)
Proton transfers in hydrogen-bonded systems . VI . Electronic redistributions in ( N 2 H 7 ) + and ( 02 HS ) + a ) (2002) (0)
Proton Transfers in Biological Systems (1999) (0)
AB INITIO STUDY OF HYDROGEN FLUORIDE-PHOSPHINE AND HYDROGEN CHLORIDE-PHOSPHINE COMPLEXES INCLUDING THE EFFECTS OF ELECTRON CORRELATION (1984) (0)
Vibrational frequencies and intensities of H ‐ bonded and Li ‐ bonded complexes . H 3 N ⋅ ⋅ HCl and H 3 N ⋅ ⋅ LiCl (2019) (0)
Chapter 2 - Proton Transfer in Models of Biomolecules (1999) (0)
Structural and Functional Characterization of Sulfonium Carbon-Oxygen Hydrogen Bonding in the Deoxyamino Sugar Methyltransferase TylM1. (2019) (0)
Theoretical-Study On The Analytic-Functions Fitting To Proton-Transfer Potentials In Water-System (1994) (0)
Analytic function fit of potential energy of proton transfer in N2H7 (2001) (0)
Charge Relay System and Tetrahedral Intermediates in Acylation of Serine Proteinases (1975) (0)
Comparison of Proton Transfers between Carbonyl and Hydroxyl Groups (1984) (0)
Utah State University From the SelectedWorks of Steve Scheiner January 1 , 1992 Proton – donor properties of water and ammonia in van der Waals complexes with rare ‐ gas atoms (2017) (0)
Theoretical Investigation of Geometries and Bonding of Indium Hydrides in the In2Hx and In3Hy (x = 0–4,6; y = 0–5) Series (2022) (0)
MOLECULAR ORBITAL STUDIES OF ENZYME ACTIVITY. 4. HYDROLYSIS OF PEPTIDES BY CARBOXYPEPTIDASE A (1977) (0)
Isotropy of Ion Interactions: NH4+ vs K+ (1991) (0)
Triel-Bonded Complexes between TrR (2020) (0)
Comparison of proton transfers in ( S 2 H 5 ) + and ( O 2 H 5 ) + (2018) (0)
Ability of Peripheral H Bonds to Strengthen a Halogen Bond. (2022) (0)
Catalytic Mechanism of Serine Proteinases (1976) (0)
Molecular Orbital Studies of Proton Transfers in Proteins (1983) (0)
Perturbations of proton transfer potentials caused by polar molecules (2009) (0)
Ab Initio study of f:he intermolecular potential of Ar-H 2 0 (2011) (0)
Water-Mediated Carbon − Oxygen Hydrogen Bonding Facilitates (2018) (0)
Promotion of TH3 (T=Si and Ge) group transfer within a tetrel bond by a cation-π interaction (2021) (0)
Assessing the Possibility and Properties of Types I and II Chalcogen Bonds (2023) (0)
Interaction between benzene and DNA bases: a model of intercalation. (1985) (0)
Adjusting the balance between hydrogen and chalcogen bonds. (2022) (0)
Effect of proton transfer on neighboring hydrogen‐bond strength (1991) (0)
Trapping of Small Molecules within Single or Double Cyclo[18]carbon Rings (2023) (0)
Molecular Recognition. (2021) (0)
1 Interactions between Temozolomide and Quercetin (2020) (0)

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What Schools Are Affiliated With Steve Scheiner?

Steve Scheiner is affiliated with the following schools:

Utah State University
University of Canterbury
Tel Aviv University
University of Białystok

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What Schools Are Affiliated With Steve Scheiner?

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