J. D. Bene

发表

Molecular orbital theory of the hydrogen bond. XIII. Pyridine and pyrazine as proton acceptors

J. D. Bene, 1975 .

An ab initio molecular orbital study of hydrogen bonding and ion‐molecule association in model systems for DNA bases

J. D. Bene, 1988 .

Molecular orbital theory of the hydrogen bond.: XVI. A comparative study of pyridine and the diazines as proton acceptors in ground and excited n → π* states

J. D. Bene, 1976 .

Molecular orbital theory of the hydrogen bond. XIV. Disubstituted carbonyl compounds as proton acceptors

J. D. Bene, 1975 .

Variations in the structures and binding energies of binary complexes with HBO

J. Elguero, I. Alkorta, J. D. Bene, 2012 .

Hydrogen bonding: Methodology and applications to complexes of HF and HCl with HCN and CH3CN

J. D. Bene, 1992 .

Use of the CNDO Method in Spectroscopy. I. Benzene, Pyridine, and the Diazines

H. Jaffe, J. D. Bene, 1968 .

Ab initio molecular orbital study of the structures and energies of neutral and charged bimolecular complexes of water with the hydrides AHn (A = nitrogen, oxygen, fluorine, phosphorus, sulfur, and chlorine)

J. D. Bene, 1988 .

Molecular orbital theory of the hydrogen bond. 24. Ground‐state water–uracil complexes

Janet E. Del Bene, J. D. Bene, 1981 .

Self‐Consistent Molecular Orbital Methods. X. Molecular Orbital Studies of Excited States with Minimal and Extended Basis Sets

J. Pople, R. Ditchfield, J. D. Bene, 1971 .

Anab initio molecular orbital study of substituted carbonyl compounds

F. Marchese, J. D. Bene, G. T. Worth, 1975 .

Predicted NMR Coupling Constants Across Hydrogen Bonds: A Fingerprint for Specifying Hydrogen Bond Type?

R. Bartlett, J. D. Bene, S. P. and, 2000 .

Molecular orbital theory of the hydrogen bond. 20. Pyrrole and imidazole as proton donors and proton acceptors

J. D. Bene, I. Cohen, 1978 .

Anionic complexes of F− and Cl− with substituted methanes: Hydrogen, halogen, and tetrel bonds

J. Elguero, I. Alkorta, J. D. Bene, 2016 .

Theory of molecular interactions. III. A comparison of studies of H2O polymers using different molecular‐orbital basis sets

J. Pople, J. D. Bene, 1973 .

Molecular orbital theory of the hydrogen bond. PI electrons as proton acceptors

J. D. Bene, 1974 .

The hydrogen bond

A. Buckingham, J. D. Bene, S. McDowell, 2008 .

The electronic structure and electrostatics of nitrous oxide

M. Frisch, J. D. Bene, 2009 .

Intermolecular energies of small water polymers

J. Pople, J. D. Bene, 1969 .

Vibrational Effects on the F−F Spin−Spin Coupling Constant (2hJF-F) in FHF- and FDF-

R. Bartlett, M. J. Jordan, J. D. Bene, 2001 .

What Parameters Determine N−N and O−O Coupling Constants (2hJX-X) Across X−H+−X Hydrogen Bonds?

R. Bartlett, J. D. Bene, A. Perera, 2001 .

Ab initio study of 4‐monosubstituted pyrimidines in ground and excited n → π* states

J. D. Bene, 1981 .

A molecular orbital study of lithium ion association with bases. The excited carbonyl bases R2CO

William L. Kochenour, J. D. Bene, 1981 .

Molecular orbital theory of the hydrogen bond. 25. Water–uracil complexes in excited n → π states

J. D. Bene, 1981 .

Molecular orbital theory of the hydrogen bond. n → π* transitions in monosubstituted by pyridines and their complexes with H2O

J. D. Bene, 1980 .

Molecular orbital theory of cooperative effects in an interrupted chain of hydrogen bonds

J. D. Bene, 1980 .

A comparative study of H+ and Li+ interactions with oxygen bases

J. D. Bene, 1979 .

Molecular orbital theory of the hydrogen bond. XII. Amide hydrogen bonding in formamide–water and formamide‐formaldehyde systems

J. D. Bene, 1975 .

Molecular orbital theory of the hydrogen bond. X. Monosubstituted carbonyls as proton acceptors

J. D. Bene, 1975 .

Molecular orbital theory of the hydrogen bond. VIII. Hydrogen bonding in H2OH2CO in relaxed singlet and triplet n → π* states

J. D. Bene, 1973 .

Molecular orbital theory of the hydrogen bond. IV. The dimers ROH···OCH2

J. D. Bene, 1973 .

Molecular orbital theory of the hydrogen bond. V. Hydrogen bonding through the lone pair and the pi system in HF–HCN

F. Marchese, J. D. Bene, 1973 .

Molecular Orbital Theory of the Hydrogen Bond. III. Dimers Containing NH2OH, H2O, HOF, and H2O

J. D. Bene, 1972 .

Low-energy electronic states of methylene

J. D. Bene, 1971 .

Theoretical study of the di‐imide (N2H2) molecule in ground and n→π* excited states

I. Shavitt, Kyungsun Kim, J. D. Bene, 1992 .

Ab initio computation of the enthalpies of some gas-phase hydration reactions

M. Frisch, B. Luke, J. Pople, 1983 .

Molecular orbital theory of the hydrogen bond. 27. Substituent effects in water: 4‐R‐pyrimidine complexes

J. D. Bene, 1981 .

Molecular orbital theory of the hydrogen bond. 26. The hydration of uracil

J. D. Bene, 1981 .

Molecular orbital theory of the hydrogen bond. The effect of intramolecular hydrogen bonding on n orbital energies and n → π* transition energies in β-hydroxyacrolein

J. D. Bene, 1976 .

Intermolecular interaction in formaldehyde dimers

J. D. Bene, 1974 .

Geometry, basis set, and correlation energy dependence of computed protonation energies of imino bases

J. D. Bene, 1984 .

A molecular orbital study of protonation. Geometry and basis set dependence of computed proton affinities

J. D. Bene, 1978 .

An ab initio molecular orbital study of the structures and energies of neutral and charged bimolecular complexes of NH3 with the hydrides AHn (A = N, O, F, P, S, and Cl)

Janet E. Del Bene, J. D. Bene, 1989 .

An ab initio investigation of the properties of H2:HX hydrogen-bonded complexes

J. Elguero, I. Alkorta, J. D. Bene, 2010 .

Molecular orbital theory of the hydrogen bond. XXX. Water‐cytosine complexes

J. D. Bene, 1983 .

HYDROGEN BOND TYPES, BINDING ENERGIES, AND 1H NMR CHEMICAL SHIFTS

R. Bartlett, J. D. Bene, S. P. and, 1999 .

Computed spin-spin coupling constants (1JX-Y) in molecules HmX-YHn for X and Y = 13C, 15N, and 31P: Comparisons with experiment and insights into the signs of 1JX-Y

J. Elguero, I. Alkorta, J. D. Bene, 2004 .

Use of the CNDO Method in Spectroscopy. II. Five‐Membered Rings

H. Jaffe, J. D. Bene, 1968 .

Properties of Hydrogen-Bonded Complexes Obtained from the B3LYP Functional with 6-31G(d,p) and 6-31+G(d,p) Basis Sets: Comparison with MP2/6-31+G(d,p) Results and Experimental Data

Willis B. Person, W. Person, K. Szczepaniak, 1995 .

Use of the CNDO Method in Spectroscopy. III. Monosubstituted Benzenes and Pyridines

H. Jaffe, J. D. Bene, 1968 .

Theory of Molecular Interactions. I. Molecular Orbital Studies of Water Polymers Using a Minimal Slater‐Type Basis

J. Pople, J. D. Bene, 1970 .

AN AB INITIO MOLECULAR ORBITAL STUDY OF 2‐ AND 4‐MONOSUBSTITUTED PYRIDINES

J. D. Bene, 1980 .

An ab initio molecular orbital study of 2- and 4-monosubstituted pyridines

J. D. Bene, 1979 .

An ab initio study of the structures and enthalpies of the hydrogen-bonded complexes of the acids H2O, H2S, HCN, and HCl with the anions OH−, SH−, CN−, and Cl−

J. D. Bene, 1990 .

Use of the CNDO Method in Spectroscopy. IV. Small Molecules: Spectra and Ground‐State Properties

H. H. Jaffé, H. Jaffe, Janet E. Del Bene, 1969 .

AB INITIO THEORETICAL AND MATRIX ISOLATION EXPERIMENTAL STUDIES OF HYDROGEN BONDING : VIBRATIONAL CONSEQUENCES OF PROTON POSITION IN 1:1 COMPLEXES OF HCL AND 4-X-PYRIDINES

W. Person, K. Szczepaniak, J. D. Bene, 1995 .

Studies of molecular conformations by ultraviolet laser spectroscopy and quantum chemical calculations : inversion potentials in ground and excited singlet states of jet-cooled 1,4-dihydronaphthalene

E. C. Lim, T. Chakraborty, J. D. Bene, 1993 .

31P–31P spin–spin coupling constants for pnicogen homodimers

José Elguero, Goar Sánchez-Sanz, Ibon Alkorta, 2011 .

Molecular orbital theory of the hydrogen bond. 19. Amide hydrogen bonding in excited n .fwdarw. .pi.* states

J. D. Bene, 1978 .

MOLECULAR ORBITAL THEORY OF THE HYDROGEN BOND. 22. 2-MONOSUBSTITUTED PYRIDINES AS PROTON ACCEPTORS

J. D. Bene, 1979 .

Molecular orbital theory of the hydrogen bond. 18. Methyl substituent effects on amide hydrogen bonding

J. D. Bene, 1978 .

A molecular orbital study of protonation. 2. Pyridine and the diazines

J. D. Bene, 1977 .

The hydrogen bond

Sean A. C. McDowell, A. D. Buckingham, A. Buckingham, 2008 .

Molecular orbital study of the dimers (AHn)2 formed from ammonia, water, hydrogen fluoride, phosphine, hydrogen sulfide, and hydrogen chloride

M. Frisch, J. Pople, J. D. Bene, 1985 .

Molecular orbital theory of the hydrogen bond. 20. Pyrrole and imidazole as proton donors and proton acceptors

J. D. Bene, I. Cohen, 1978 .

Proton affinities of azole: experimental and theoretical studies

J. F. Liebman, M. Meot-ner, J. D. Bene, 1986 .

An ab initio study of the complexes of HCl with the chloromethanes

I. Shavitt, J. D. Bene, 1994 .

An experimental and theoretical study of the thermodynamic properties of the acetone-hydrogen chloride complex

S. Hauck, J. D. Bene, H. Mettee, 1982 .

Hydrogen bonds between hydrogen halides and unsaturated hydrocarbons

M. Frisch, J. Pople, J. D. Bene, 1982 .

The electronic absorption spectra of ClOCl and ClClO. An ab initio EOM-CCSD(T) investigation

R. Bartlett, J. Watts, J. D. Bene, 1995 .

Geometry, basis set, and correlation energy dependence of computed protonation energies of carbonyl bases

J. D. Bene, 1983 .

Do corresponding coupling constants in hydrogen-bonded homo- and hetero-chiral dimers differ?

J. Elguero, I. Alkorta, J. D. Bene, 2010 .

Homo- and heterochiral dimers (PHFX)2, X = Cl, CN, CH3, NC: To what extent do they differ?

J. Elguero, I. Alkorta, J. D. Bene, 2012 .

Theoretical Study of Open Chain Dimers and Trimers Containing CH3OH and H2O

J. D. Bene, 1971 .

Molecular orbital theory of the hydrogen bond: XXXII. The effect of H+ and Li+ association on the AT and GC pairs

J. D. Bene, 1985 .

Molecular orbital theory of the hydrogen bond: Part XXXI. Water with the purine bases adenine and guanine

J. D. Bene, 1984 .

Molecular orbital theory of the hydrogen bond. XI. The effect of hydrogen bonding on the n→π* transition in dimers HOH⋅⋅⋅OCHR

J. D. Bene, 1975 .

Blue shift of the n .far. .pi.* band of acetone in water

J. D. Bene, 1974 .

Molecular orbital theory of the hydrogen bond. VI. Effect of hydrogen bonding on the n .far. .pi.* transition in dimers ROH...OCH2

J. D. Bene, 1973 .

Molecular orbital study of some protonated bases

M. Frisch, J. Pople, K. Raghavachari, 1982 .

Comparison of methods for determining the correlation contribution to hydrogen bond energies

I. Shavitt, J. D. Bene, 2009 .

An ab initio study of the structures and stabilities of the complexes of the bases N2O, CO2, and CO with the acids FH, H+, and Li+

M. Frisch, J. D. Bene, 2009 .

Basis set and correlation effects on computed positive ion hydrogen bond energies of the complexes AHn•AHn+1+1: AHn=NH3, OH2, and FH

J. D. Bene, 1987 .

Basis set and correlation effects on computed negative ion hydrogen bond energies of the complexes AHn · AHn−1−1: AHn NH3, OH2, and FH

J. D. Bene, 1987 .

Basis set and correlation effects on computed hydrogen bond energies of the dimers (AHn)2: AHn=NH3, OH2, and FH

J. D. Bene, 1987 .

Basis set and correlation effects on computed proton affinities of some oxygen and nitrogen bases

Janet E. Del Bene, J. D. Bene, 1985 .

Basis set dependence of correlation corrections to protonation energies

M. Frisch, J. Pople, K. Raghavachari, 1981 .

Molecular orbital theory of the electronic structure of organic compounds. XIV. Equilibrium geometries and energies of low-lying excited states

J. Pople, R. Ditchfield, J. D. Bene, 1972 .

Basis-set effects on computed acid-base interaction energies using the Dunning correlation-consistent polarized split-valence basis sets

I. Shavitt, J. D. Bene, 1994 .

MOLECULAR ORBITAL THEORY OF THE HYDROGEN BOND PART 6, THE EFFECT OF HYDROGEN BONDING ON THE N-PI(*) TRANSITION IN DIMERS ROH...OCH2

J. D. Bene, 1973 .

ON THE BLUE SHIFT OF THE N-PI(*) BAND OF ACETONE IN WATER

J. D. Bene, 1974 .

Molecular orbital theory of the hydrogen bond. VII. Series of dimers having ammonia as the proton acceptor

J. D. Bene, 1973 .

A theoretical study of the complexes of N2O with H+, Li+, and HF using various correlation methods

Isaiah Shavitt, I. Shavitt, E. Stahlberg, 1990 .

A Molecular Orbital Study of Protonation. 5. Equilibrium Structures and Energies of Ions R2COH

S. Radovick, J. D. Bene, 1978 .

Molecular orbital study of the lithium(1+) complexes of the DNA bases

J. D. Bene, 1984 .

A molecular orbital study of some lithium ion complexes

Paul von Ragué Schleyer, Michael J. Frisch, Krishnan Raghavachari, 1983 .

A molecular orbital study of lithium ion association with bases. I. The carbonyl bases R2CO

Janet E. Del Bene, J. D. Bene, 1979 .

Molecular orbital study of the low-energy electronic states of ketene

J. D. Bene, 1972 .

Hydrogen bonds between first‐row hydrides and acetylene

M. Frisch, J. Pople, J. D. Bene, 1983 .

Coupled-cluster calculations of the excitation energies of benzene and the azabenzenes

John D. Watts, Rodney J. Bartlett, R. Bartlett, 1997 .

The structure of protonated HCP: A classical or non-classical ion?

J. Elguero, I. Alkorta, J. D. Bene, 2006 .

John Pople: The Man and His Science

J. D. Bene, 2013 .

Exploring N C tetrel and O S chalcogen bonds in HN(CH)SX:OCS systems, for X = F, NC, Cl, CN, CCH, and H

J. Elguero, I. Alkorta, Janet E. Del Bene, 2019, Chemical Physics Letters.

Reaction of ClF and Cl2 with PH2X: The oxidation of P(III) to P(V)

J. Elguero, I. Alkorta, Janet E. Del Bene, 2019, Chemical Physics Letters.

Using protonation to change a Cl⋯N halogen bond in N-Base:ClOH complexes to a Cl⋯O halogen bond

J. Elguero, I. Alkorta, Janet E. Del Bene, 2018, Chemical Physics Letters.

Halogen bonding with carbene bases

J. Elguero, I. Alkorta, J. D. Bene, 2017 .

Hydrogen-bonded complexes with carbenes as electron-pair donors

J. Elguero, I. Alkorta, J. D. Bene, 2017 .

H2XP:OH2 Complexes: Hydrogen vs. Pnicogen Bonds

J. Elguero, I. Alkorta, J. D. Bene, 2016 .

Properties of cationic pnicogen-bonded complexes F4-nHnP+:N-base with H–P···N linear and n = 1–4

J. Elguero, I. Alkorta, J. D. Bene, 2016 .

H 2 XP : OH 2 Complexes : Hydrogen vs . Pnicogen Bonds

J. Elguero, J. D. Bene, 2016 .

Exploring the PX3:NCH and PX3:NH3 potential surfaces, with X = F, Cl, and Br

José Elguero, Ibon Alkorta, J. Elguero, 2015 .

Can HNNH, FNNH, or HNCHOH bridge the σ-hole and the lone pair at P in binary complexes with H2XP, for X = F, Cl, NC, OH, CN, CCH, CH3, and H?

J. Elguero, I. Alkorta, J. D. Bene, 2015 .

A MOLECULAR ORBITAL STUDY OF PROTONATION. 3. EQUILIBRIUM STRUCTURES AND ENERGIES OF IONS RCHOH

S. Radovick, J. D. Bene, 1978 .

A molecular orbital study of protonation substituted carbonyl compounds

J. D. Bene, A. Vaccaro, 1976 .

Molecular orbital theory of the hydrogen bond. XV. Ring closure and proton transfer in formic acid dimer and .beta.-hydroxyacrolein

Janet E. Del Bene, William L. Kochenour, J. D. Bene, 1976 .

Hybrid orbitals in molecular orbital theory

J. D. Bene, I. Cohen, 1969 .

Ammonia: the prototypical lone pair molecule

R. Bartlett, S. Perera, J. D. Bene, 1997 .

Proton affinities of ammonia, water, and hydrogen fluoride and their anions: a quest for the basis-set limit using the Dunning augmented correlation-consistent basis sets

J. D. Bene, 1993 .

Stabilities of hydrocarbons and carbocations. 1. A comparison of augmented 6-31G, 6-311G, and correlation consistent basis sets

Isaiah Shavitt, I. Shavitt, D. Aue, 1992 .

Hydrogen Bonding: 1

J. D. Bene, 2002 .

Structure and properties of NH52+: A dication with two 2‐electron 3‐center bonds

R. Bartlett, J. Watts, J. D. Bene, 1998 .

The Pnicogen Bond in Review: Structures, Binding Energies, Bonding Properties, and Spin-Spin Coupling Constants of Complexes Stabilized by Pnicogen Bonds

J. Elguero, I. Alkorta, J. D. Bene, 2015 .

Are resonance-assisted hydrogen bonds ‘resonance assisted’? A theoretical NMR study

M. Yáñez, J. Elguero, I. Alkorta, 2005 .

Molecular orbital study of the protonation of DNA bases

J. D. Bene, 1983 .

AB INITIO STUDY OF THE HYDROGEN-BONDED BRIDGING NH3:PYRIDONE COMPLEX

J. D. Bene, 1995 .

An Ab Initio Study of Hydrogen-Bonded Complexes of Pyridone with Water

J. D. Bene, 1994 .

Base properties of H2CO in the excited3n??* state

J. Watts, J. D. Bene, 2000 .

A theoretical study of the neutral, protonated, and deprotonated trimers of HF and HCl

I. Shavitt, J. D. Bene, 1991 .

Comments on “Lowest Ionization Potentials of Some Nitrogen Heterocyclics”

H. Jaffe, J. D. Bene, 1969 .

Base properties of methyl isocyanide. Interactions with hydrogen chloride and H+ and comparisons with acetonitrile

J. D. Bene, 1993 .

Molecular Orbital Theory of the Hydrogen Bond. II. Dimers Containing H2O2 and H2O

J. D. Bene, 1972 .

An ab initio study of symmetry breaking in calculations on the first excited singlet state of N2H2

I. Shavitt, Kyungsun Kim, J. D. Bene, 1991 .

Comparison of theoretical methods for the determination of the Li+ Affinities of neutral and anionic first- and second-row bases

I. Shavitt, J. D. Bene, 1990 .

Molecular oribital theory of the electronic structure of organic compounds. IX. n .far..pi.* Transition energies in small molecules

J. Pople, R. Ditchfield, J. D. Bene, 1972 .

What determines the sign of the Fermi-contact contribution to the NMR spin–spin coupling constant?

J. Elguero, J. D. Bene, 2003 .

Do nitrogen bases form chlorine-shared and ion-pair halogen bonds?

J. Elguero, I. Alkorta, J. D. Bene, 2011 .

Two-Bond 19F−15N Spin−Spin Coupling Constants (2hJF-N) across F−H···N Hydrogen Bonds

R. Bartlett, M. Yáñez, I. Alkorta, 2003 .