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Energy Ordering of Molecular Orbitals

The journal of physical chemistry letters, 2017-01, Vol.8 (1), p.208-213

2017

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A new parametrization of exchange–correlation generalized gradient approximation functionals

The Journal of chemical physics, 2001-04, Vol.114 (13), p.5497-5503

2001

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Cold inelastic collisions of He(1S) with the smallest astrophysical anion observed, CN−(1Σ+): an accurate quantum dynamical study

Journal of physics. Conference series, 2017-07, Vol.875 (11), p.102018

2017

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Improving molecular crystal stability rankings via multimer embedding

Acta crystallographica. Section A, Foundations and advances, 2023-08, Vol.79 (a2), p.C162-C162

2023

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Infrared multiphoton electron detachment spectroscopy of C762

The Journal of chemical physics, 2009-09, Vol.131 (12)

2009

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Catalytic reduction of nitrate by an oxidorhenium (V) complex

Journal of catalysis, 2021-05, Vol.397, p.108-115

2021

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Development of density functionals for thermochemical kinetics

The Journal of chemical physics, 2004-08, Vol.121 (8), p.3405-3416

2004

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W3 theory: robust computational thermochemistry in the kJ/mol accuracy range

The Journal of chemical physics, 2004-03, Vol.120 (9), p.4129-4141

2004

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New exchange-correlation density functionals: The role of the kinetic-energy density

The Journal of chemical physics, 2002-06, Vol.116 (22), p.9559-9569

2002

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Benchmark Study of DFT Functionals for Late-Transition-Metal Reactions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-01, Vol.110 (2), p.709-716

2006

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Predicting the binding energies of H-bonded complexes : A comparative DFT study

PCCP. Physical chemistry chemical physics (Print), 1999, Vol.1 (17), p.3939-3947

1999

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Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-04, Vol.108 (15), p.3085-3096

2004

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New generalized gradient approximation functionals

The Journal of chemical physics, 2000-01, Vol.112 (4), p.1670-1678

2000

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The role of the basis set: Assessing density functional theory

The Journal of chemical physics, 2003-08, Vol.119 (6), p.3005-3014

2003

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Infrared multiphoton electron detachment spectroscopy of C 76 2

The Journal of chemical physics, 2009-09, Vol.131 (12), p.124306-124306-6

2009

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From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia

The Journal of chemical physics, 2003-09, Vol.119 (12), p.5965-5980

2003

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Infrared multiphoton electron detachment spectroscopy of C76(2-)

The Journal of chemical physics, 2009-09, Vol.131 (12), p.124306

2009

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Assessment of various density functionals and basis sets for the calculation of molecular anharmonic force fields

International journal of quantum chemistry, 2005, Vol.104 (5), p.830-845

2005

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Anharmonic force fields and thermodynamic functions using density functional theory

Molecular physics, 2005-03, Vol.103 (6-8), p.863-876

2005

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Accurate ab-initio computation of thermochemical data for C{sub 3}H{sub x} (x=0,...,4) species

The Journal of chemical physics, 2008-01, Vol.346 (2008)

2008

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Unusual hydrogen bonding behavior in binary complexes of coinage metal anions with water

The Journal of chemical physics, 2005-08, Vol.123 (8), p.084307-084307

2005

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C 2 fragmentation energy of C 60 revisited: theory disagrees with most experiments

Chemical physics letters, 1998-09, Vol.294 (1), p.233-236

1998

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Characterization of Chorioretinopathy Associated with Mitochondrial Trifunctional Protein Disorders

Ophthalmology (Rochester, Minn.), 2016-10, Vol.123 (10), p.2183-2195

2016

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The Surprising Crystal Packing of Chlorinefluoride

Angewandte Chemie (International ed.), 1997-08, Vol.36 (13-14), p.1489-1492

1997

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AB INITIO MOLECULAR DYNAMICS STUDY OF DISSOLVED SiO 2 IN SUPERCRITICAL WATER

Journal of theoretical & computational chemistry, 2007-03, Vol.6 (1), p.49-62

2007

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Energy Ordering of Molecular Orbitals

A new parametrization of exchange–correlation generalized gradient approximation functionals

Cold inelastic collisions of He(1S) with the smallest astrophysical anion observed, CN−(1Σ+): an accurate quantum dynamical study

Improving molecular crystal stability rankings via multimer embedding

Infrared multiphoton electron detachment spectroscopy of C762

Catalytic reduction of nitrate by an oxidorhenium (V) complex

Development of density functionals for thermochemical kinetics

W3 theory: robust computational thermochemistry in the kJ/mol accuracy range

New exchange-correlation density functionals: The role of the kinetic-energy density

Benchmark Study of DFT Functionals for Late-Transition-Metal Reactions

Predicting the binding energies of H-bonded complexes : A comparative DFT study

Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields

New generalized gradient approximation functionals

The role of the basis set: Assessing density functional theory

Infrared multiphoton electron detachment spectroscopy of C 76 2

From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia

Infrared multiphoton electron detachment spectroscopy of C76(2-)

Assessment of various density functionals and basis sets for the calculation of molecular anharmonic force fields

Anharmonic force fields and thermodynamic functions using density functional theory

Accurate ab-initio computation of thermochemical data for C{sub 3}H{sub x} (x=0,...,4) species

Unusual hydrogen bonding behavior in binary complexes of coinage metal anions with water

C 2 fragmentation energy of C 60 revisited: theory disagrees with most experiments

Characterization of Chorioretinopathy Associated with Mitochondrial Trifunctional Protein Disorders

The Surprising Crystal Packing of Chlorinefluoride

AB INITIO MOLECULAR DYNAMICS STUDY OF DISSOLVED SiO 2 IN SUPERCRITICAL WATER

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