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Time-dependent density-functional theory for molecules and molecular solids

Journal of molecular structure. Theochem, 2009-11, Vol.914 (1), p.3-18

Casida, Mark E.

2009

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Computational simulation of the molecular structure of some triazoles as inhibitors for the corrosion of metal surface

Journal of molecular structure. Theochem, 2010-11, Vol.959 (1), p.66-74

2010

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Experimental and density functional studies on 4-(3,4-dihydroxybenzylideneamino)antipyrine, and 4-(2,3,4-trihydroxybenzylideneamino)antipyrine

Journal of molecular structure. Theochem, 2009-06, Vol.904 (1), p.74-82

2009

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Study of the solvent effect on the enthalpies of homolytic and heterolytic N–H bond cleavage in p-phenylenediamine and tetracyano- p-phenylenediamine

Journal of molecular structure. Theochem, 2010-07, Vol.952 (1), p.25-30

2010

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Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation

Journal of molecular structure. Theochem, 2010-08, Vol.954 (1), p.22-35

2010

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A further exploration of a nucleophilicity index based on the gas-phase ionization potentials

Journal of molecular structure. Theochem, 2008-09, Vol.865 (1), p.68-72

2008

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Three commentaries on the nano-segregated structure of ionic liquids

Journal of molecular structure. Theochem, 2010-04, Vol.946 (1), p.70-76

2010

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A condensed-to-atom nucleophilicity index. An application to the director effects on the electrophilic aromatic substitutions

Journal of molecular structure. Theochem, 2009-02, Vol.895 (1), p.86-91

2009

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QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis

Journal of molecular structure. Theochem, 2003-08, Vol.632 (1), p.1-28

2003

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Segmented contraction scheme for small-core actinide pseudopotential basis sets

Journal of molecular structure. Theochem, 2004-03, Vol.673 (1), p.203-209

2004

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Formation and properties of hydrogen-bonded complexes of common organic oxalic acid with atmospheric nucleation precursors

Journal of molecular structure. Theochem, 2010-07, Vol.951 (1), p.28-33

2010

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On the nature of halogen bond – The Kohn–Sham molecular orbital approach

Journal of molecular structure. Theochem, 2010-04, Vol.945 (1), p.89-92

Palusiak, Marcin

2010

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Non-linear optical properties of novel fluorenyl derivatives—ab initio quantum chemical calculations

Journal of molecular structure. Theochem, 2002-10, Vol.617 (1), p.169-175

2002

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QSPR study for estimation of acidity constants of some aromatic acids derivatives using multiple linear regression (MLR) analysis

Journal of molecular structure. Theochem, , Vol.805 (1), p.27-32

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Excited-state spin-contamination in time-dependent density-functional theory for molecules with open-shell ground states

Journal of molecular structure. Theochem, 2009-11, Vol.914 (1), p.60-73

2009

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Segmented contraction scheme for small-core lanthanide pseudopotential basis sets

Journal of molecular structure. Theochem, 2002-04, Vol.581 (1), p.139-147

2002

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A novel aluminum-doped carbon nanotubes sensor for carbon monoxide

Journal of molecular structure. Theochem, 2007-03, Vol.806 (1), p.93-97

2007

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DFT and TDDFT study on organic dye sensitizers D5, DST and DSS for solar cells

Journal of molecular structure. Theochem, 2009-04, Vol.899 (1), p.86-93

2009

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Structural and electronic properties of stable Au n ( n = 2–13) clusters: A density functional study

Journal of molecular structure. Theochem, 2008-12, Vol.870 (1), p.83-93

2008

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Normal mode analysis for proteins

Journal of molecular structure. Theochem, 2009-03, Vol.898 (1), p.42-48

2009

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Concerning the precision of standard density functional programs: Gaussian, Molpro, NWChem, Q-Chem, and Gamess

Journal of molecular structure. Theochem, , Vol.768 (1-3), p.175-181

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Estimation on the intramolecular hydrogen-bonding energies in proteins and peptides by the analytic potential energy function

Journal of molecular structure. Theochem, 2010-09, Vol.956 (1), p.38-43

2010

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Exact polynomial eigensolutions of the Schrödinger equation for the pseudoharmonic potential

Journal of molecular structure. Theochem, 2007-03, Vol.806 (1), p.155-158

2007

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Approximate time-dependent density functional theory

Journal of molecular structure. Theochem, 2009-11, Vol.914 (1), p.38-49

Niehaus, T.A.

2009

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Molecular structure and vibrational study on 2,3-dihydro-1H-indene and its derivative 1H-indene-1,3(2H)-dione by density functional theory calculations

Journal of molecular structure. Theochem, 2010-01, Vol.940 (1), p.82-86

2010

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Time-dependent density-functional theory for molecules and molecular solids

Computational simulation of the molecular structure of some triazoles as inhibitors for the corrosion of metal surface

Experimental and density functional studies on 4-(3,4-dihydroxybenzylideneamino)antipyrine, and 4-(2,3,4-trihydroxybenzylideneamino)antipyrine

Study of the solvent effect on the enthalpies of homolytic and heterolytic N–H bond cleavage in p-phenylenediamine and tetracyano- p-phenylenediamine

Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation

A further exploration of a nucleophilicity index based on the gas-phase ionization potentials

Three commentaries on the nano-segregated structure of ionic liquids

A condensed-to-atom nucleophilicity index. An application to the director effects on the electrophilic aromatic substitutions

QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis

Segmented contraction scheme for small-core actinide pseudopotential basis sets

Formation and properties of hydrogen-bonded complexes of common organic oxalic acid with atmospheric nucleation precursors

On the nature of halogen bond – The Kohn–Sham molecular orbital approach

Non-linear optical properties of novel fluorenyl derivatives—ab initio quantum chemical calculations

QSPR study for estimation of acidity constants of some aromatic acids derivatives using multiple linear regression (MLR) analysis

Excited-state spin-contamination in time-dependent density-functional theory for molecules with open-shell ground states

Segmented contraction scheme for small-core lanthanide pseudopotential basis sets

A novel aluminum-doped carbon nanotubes sensor for carbon monoxide

DFT and TDDFT study on organic dye sensitizers D5, DST and DSS for solar cells

Structural and electronic properties of stable Au n ( n = 2–13) clusters: A density functional study

Normal mode analysis for proteins

Concerning the precision of standard density functional programs: Gaussian, Molpro, NWChem, Q-Chem, and Gamess

Estimation on the intramolecular hydrogen-bonding energies in proteins and peptides by the analytic potential energy function

Exact polynomial eigensolutions of the Schrödinger equation for the pseudoharmonic potential

Approximate time-dependent density functional theory

Molecular structure and vibrational study on 2,3-dihydro-1H-indene and its derivative 1H-indene-1,3(2H)-dione by density functional theory calculations

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