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Calculations of Vibrational Energy Levels by Using a Hybrid ab Initio and DFT Quartic Force Field: Application to Acetonitrile

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-05, Vol.109 (20), p.4611-4616

2005

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An adaptive potential energy surface generation method using curvilinear valence coordinates

The Journal of chemical physics, 2012-06, Vol.136 (22), p.224105-224105

2012

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Theoretical Study of the Low Lying States of Ga2X (X = P, As)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-09, Vol.114 (35), p.9515-9522

2010

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Theoretical and experimental study of low band gap polymers for organic solar cells

Physical chemistry chemical physics : PCCP, 2012-01, Vol.14 (16), p.5613-5619

2012

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Preface of the “Computational quantum chemistry and from small clusters to functional building blocks of novel nanomaterials symposium”

AIP Conference Proceedings, 2015, Vol.1642 (1), p.244

2015

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DFT quartic force field of acetonitrile by using a generalized least-squares procedure

Chemical physics letters, 2004-07, Vol.393 (1), p.92-97

2004

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An ab initio study of the electronic spectrum of Zn 2 including spin–orbit coupling

Chemical physics, 2005-04, Vol.311 (1), p.35-44

2005

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Vibrational computations beyond the harmonic approximation: Performances of the B3LYP density functional for semirigid molecules

Journal of computational chemistry, 2005-03, Vol.26 (4), p.384-388

2005

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Vibrational spectra for P4O6 and P4O10 systems: Theoretical study from DFT quartic potential and mixed perturbation-variation method

Chemical physics letters, 2008-09, Vol.462 (4-6), p.169-172

2008

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Accurate dipole polarizabilities of small silicon clusters from ab initio and density functional theory calculations

The Journal of chemical physics, 2003-07, Vol.119 (2), p.794-797

2003

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Theoretical study of the low lying states of Al2As: Towards a reliable description

Chemical physics letters, 2011-04, Vol.507 (1-3), p.37-41

2011

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Vibrational spectra for P 4O 6 and P 4O 10 systems: Theoretical study from DFT quartic potential and mixed perturbation-variation method

Chemical physics letters, 2008, Vol.462 (4), p.169-172

2008

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Theoretical study of the low lying states of Al 2As: Towards a reliable description

Chemical physics letters, 2011, Vol.507 (1), p.37-41

2011

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New parallel software (P_Anhar) for anharmonic vibrational calculations: Application to (CH3Li)2

Journal of computational chemistry, 2005-05, Vol.26 (7), p.743-754

2005

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Theoretical Study of the Low Lying States of Ga 2 X (X = P, As)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-09, Vol.114 (35), p.9515-9522

2010

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Comparison between Hartree-Fock and Kohn-Sham electronic and structural properties for hexagonal-close-packed magnesium

Journal of physics. Condensed matter, 1998-12, Vol.10 (48), p.10969-10977

1998

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Accurate vibrational spectra and magnetic properties of organic free radicals: the case of H2CN

The Journal of chemical physics, 2005-06, Vol.122 (22), p.224308-224308

2005

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Structural Investigation of Vanadium-Sodium Metaphosphate Glasses

Zeitschrift für Naturforschung. A, A journal of physical sciences, 2001-11, Vol.56 (11), p.773-776

2001

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Dynamic dipole polarizabilities and C 6 dispersion coefficients for small clusters of beryllium Be n ( n=2,3,4)

Chemical physics letters, 1999-02, Vol.301 (1), p.43-52

1999

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An ab initio study of the electronic spectrum of Zn2 including spin–orbit coupling

Chemical physics, 2005-04, Vol.311 (1-2), p.35-44

2005

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An ab initio study of hydrotreating of thiirene and thiirane on MoS3H3+ catalytic site

Bulletin of the Chemical Society of Ethiopia, 2006-12, Vol.20 (2), p.295-308

2006

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Theoretical and experimental study of low band gap polymers for organic solar cellsElectronic supplementary information (ESI) available. See DOI: 10.1039/c2cp40170c

2012-03

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Performance of ab initio and DFT PCM methods in calculating vibrational spectra in solution: Formaldehyde in acetonitrile as a test case

Chemical physics letters, 2005-12, Vol.416 (4), p.206-211

2005

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Static dipole (hyper)polarizability of the silicon atom

Journal of physics. B, Atomic, molecular, and optical physics, 2003-05, Vol.36 (10), p.2011-2017

2003

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Density functional theory studies of correlations between structure, binding energy, and dipole polarizability in Si 9 and Si 12

Chemical physics letters, 2004-11, Vol.398 (4), p.283-286

2004

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Calculations of Vibrational Energy Levels by Using a Hybrid ab Initio and DFT Quartic Force Field: Application to Acetonitrile

An adaptive potential energy surface generation method using curvilinear valence coordinates

Theoretical Study of the Low Lying States of Ga2X (X = P, As)

Theoretical and experimental study of low band gap polymers for organic solar cells

Preface of the “Computational quantum chemistry and from small clusters to functional building blocks of novel nanomaterials symposium”

DFT quartic force field of acetonitrile by using a generalized least-squares procedure

An ab initio study of the electronic spectrum of Zn 2 including spin–orbit coupling

Vibrational computations beyond the harmonic approximation: Performances of the B3LYP density functional for semirigid molecules

Vibrational spectra for P4O6 and P4O10 systems: Theoretical study from DFT quartic potential and mixed perturbation-variation method

Accurate dipole polarizabilities of small silicon clusters from ab initio and density functional theory calculations

Theoretical study of the low lying states of Al2As: Towards a reliable description

Vibrational spectra for P 4O 6 and P 4O 10 systems: Theoretical study from DFT quartic potential and mixed perturbation-variation method

Theoretical study of the low lying states of Al 2As: Towards a reliable description

New parallel software (P_Anhar) for anharmonic vibrational calculations: Application to (CH3Li)2

Theoretical Study of the Low Lying States of Ga 2 X (X = P, As)

Comparison between Hartree-Fock and Kohn-Sham electronic and structural properties for hexagonal-close-packed magnesium

Accurate vibrational spectra and magnetic properties of organic free radicals: the case of H2CN

Structural Investigation of Vanadium-Sodium Metaphosphate Glasses

Dynamic dipole polarizabilities and C 6 dispersion coefficients for small clusters of beryllium Be n ( n=2,3,4)

An ab initio study of the electronic spectrum of Zn2 including spin–orbit coupling

An ab initio study of hydrotreating of thiirene and thiirane on MoS3H3+ catalytic site

Theoretical and experimental study of low band gap polymers for organic solar cellsElectronic supplementary information (ESI) available. See DOI: 10.1039/c2cp40170c

Performance of ab initio and DFT PCM methods in calculating vibrational spectra in solution: Formaldehyde in acetonitrile as a test case

Static dipole (hyper)polarizability of the silicon atom

Density functional theory studies of correlations between structure, binding energy, and dipole polarizability in Si 9 and Si 12

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