Wavefunction (United States)

Homepage: wavefun.com

ROR: 0114vxt50

OpenAlex ID: I4405258653

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

2014 · Yihan Shao, Zhengting Gan, et al. · Molecular Physics · 3,018

Unraveling Nanotubes: Field Emission from an Atomic Wire

1995 · A. G. Rinzler, J. H. Hafner, et al. · Science · 1,590

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

2021 · Evgeny Epifanovsky, Andrew T. B. Gilbert, et al. · The Journal of Chemical Physics · 1,392

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Efficient Protocol for Accurately Calculating 13 C Chemical Shifts of Conformationally Flexible Natural Products: Scope, Assessment, and Limitations

2019 · Warren Hehre, Phillip Klunzinger, et al. · Journal of Natural Products · 143

Efficient Calculation of Heats of Formation

2009 · W. S. Ohlinger, P. E. Klunzinger, et al. · The Journal of Physical Chemistry A · 93

The Total Synthesis of Roquefortine C and a Rationale for the Thermodynamic Stability of Isoroquefortine C over Roquefortine C

2008 · Ning Shangguan, Warren J. Hehre, et al. · Journal of the American Chemical Society · 54

Electronic structure of short and long carbon nanotubes from first principles

1999 · R. A. Jishi, J. Bragin, et al. · Physical review. B, Condensed matter · 51

Geometry optimization in Cartesian coordinates: Constrained optimization

1992 · Jon Baker · Journal of Computational Chemistry · 49

Ab initio molecular orbital study of the conformational energies (??G� orA values) of 4-alkyltetrahydro-2H-thiopyrans (tetrahydrothiopyrans, thiacyclohexanes, thianes)

1998 · Fillmore Freeman, Anna Phornvoranunt, et al. · Journal of Physical Organic Chemistry · 43

Molecular orbital study of the conformational energies (−ΔG° orA values) of 2-alkyltetrahydro-2H-thiopyrans (tetrahydrothiopyrans, thiacyclohexanes, thianes)

1999 · Fillmore Freeman, Anna Phornvoranunt, et al. · Journal of Physical Organic Chemistry · 39

The effects of an external electric field on the adatom-surface bond: H and Al adsorbed on Si(111)

1997 · H.C. Akpati, P. Nordlander, et al. · Surface Science · 38

An ab Initio Theory and Density Functional Theory (DFT) Study of Conformers of Tetrahydro-2H-pyran

2001 · Fillmore Freeman, Marc L. Kasner, et al. · The Journal of Physical Chemistry A · 34

Equilibrium Geometry and Properties Of Cyclo[(Gly- d -Ala)4] and {Cyclo[(Gly- d -Ala)4]}2 from Density Functional Theory

1998 · R. A. Jishi, R. M. Flores, et al. · The Journal of Physical Chemistry A · 32

Electronic structure and kinetics of K on graphite

2000 · L. Lou, L. Österlund, et al. · The Journal of Chemical Physics · 28

A Continuum Solvation Model for the AM1 Semi‐Empirical Method

1993 · Richard W. Dixon, Joseph M. Leonard, et al. · Israel Journal of Chemistry · 28

Carbon atomic chains in strong electric fields

1996 · L. Lou, P. Nordlander · Physical review. B, Condensed matter · 26

Ab initio molecular orbital calculations of 3,4-dihydro-1,2-dioxin, 3,6-dihydro-1,2-dioxin, 4H-1,3-dioxin (1,3-diox-4-ene), and 2,3-dihydro-1,4-dioxin (1,4-dioxene)

1997 · Fillmore Freeman, Choonsun Lee, et al. · Journal of Computational Chemistry · 25

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Ab initio molecular orbital calculations for 3,6‐dihydro‐1,2‐dithiin and 3,6‐dihydro‐1,2‐dioxin

1993 · Henry N. Po, Fillmore Freeman, et al. · Journal of Computational Chemistry · 20

Photoreactivities of the Antiseptics Dehydroacetic Acid and Sodium Dehydroacetate Used in Cosmetics

2018 · Takuya Izawa, Koji Nakayama, et al. · Chemical and Pharmaceutical Bulletin · 19

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Ab initio molecular orbital study of energies and conformers of 3,4-dihydro-1,2-dithiin, 3,6-dihydro-1,2-dithiin, 4H-1,3-dithiin, and 2,3-dihydro-1,4-dithiin

1998 · Fillmore Freeman, Choonsun Lee, et al. · Journal of Computational Chemistry · 19

Computation-Assisted Structural Elucidation of Epoxyroussoeone and Epoxyroussoedione Isolated from Roussoella japanensis KT1651

2015 · Yuna Honmura, Hiroto Takekawa, et al. · Journal of Natural Products · 18

An ab initio molecular orbital theory and density functional theory study of the conformational free energies of methyltetrahydro-2H-thiopyrans

2000 · F Freeman, W.J Hehre · Journal of Molecular Structure THEOCHEM · 17

Revision of the Structure of Acremine P from a Marine-Derived Strain of Acremonium persicinum

2017 · Mary Garson, Warren Hehre, et al. · Molecules · 16

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Response to “Comment on ‘An electron-water pseudopotential for condensed phase simulation’ ” [J. Chem. Phys. 131, 037101 (2009)]

2009 · Jurgen Schnitker, Peter J. Rossky · The Journal of Chemical Physics · 16

Molecular orbital calculations on the conformers of dihydrodioxins and of the conformational energies of 2-alkyl-4H-1,3-dioxins

2000 · F. Freeman, H.N. Po, et al. · Journal of Molecular Structure THEOCHEM · 15

Works count: 47

Citation count: 12,640