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Systematic Theoretical Study of Non-nuclear Electron Density Maxima in Some Diatomic Molecules

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-10, Vol.117 (40), p.10489-10496

2013

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The Devil’s Triangle of Kohn–Sham density functional theory and excited states

The Journal of chemical physics, 2021-02, Vol.154 (7), p.074106-074106

2021

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A Quantum Theory Atoms in Molecules Study about the Inductive Effect of Substituents in Methane Derivatives

ACS omega, 2020-04, Vol.5 (15), p.9041-9045

2020

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Accurate Rate Constants for the Forward and Reverse H + CO ↔ HCO Reactions at the High-Pressure Limit

ACS omega, 2020-09, Vol.5 (37), p.23975-23982

2020

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An Atomic Charge−Charge Flux−Dipole Flux Atom-in-Molecule Decomposition for Molecular Dipole-Moment Derivatives and Infrared Fundamental Intensities

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-03, Vol.109 (11), p.2680-2688

2005

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Accurate nuclear quadrupole moment of ruthenium from the molecular method

The Journal of chemical physics, 2019-11, Vol.151 (19), p.194306-194306

2019

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The relativistic effects on the methane activation by gold(I) cations

The Journal of chemical physics, 2021-06, Vol.154 (24), p.244113-244113

2021

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A Proposal for the Mechanism of the CH + CO2 Reaction

ACS omega, 2019-10, Vol.4 (18), p.17843-17849

2019

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Tunneling Enhancement of the Gas-Phase CH + CO2 Reaction at Low Temperature

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-12, Vol.124 (51), p.10717-10725

2020

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Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment

Journal of molecular modeling, 2022-08, Vol.28 (8), p.229-229, Article 229

2022

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Investigating the Nature of Noble Gas−Copper Bonds by the Quantum Theory of Atoms in Molecules

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-04, Vol.114 (15), p.5222-5229

2010

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Successive protonation of Lindqvist hexaniobate, [Nb 6 O 19 ] 8- : electronic properties and structural distortions

Physical chemistry chemical physics : PCCP, 2022-06, Vol.24 (21), p.13083-13093

2022

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Correction: Successive protonation of Lindqvist hexaniobate, [Nb 6 O 19 ] 8- : electronic properties and structural distortions

Physical chemistry chemical physics : PCCP, 2022-06, Vol.24 (24), p.15140-15140

2022

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Quantum theory of atoms in molecules/charge-charge flux-dipole flux models for fundamental vibrational intensity changes on H-bond formation of water and hydrogen fluoride

The Journal of chemical physics, 2014-02, Vol.140 (8), p.084306-084306

2014

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An atom in molecules study of infrared intensity enhancements in fundamental donor stretching bands in hydrogen bond formation

Physical chemistry chemical physics : PCCP, 2014-12, Vol.16 (45), p.24920-24928

2014

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Successive Protonation of Decaniobate, [Nb10O28]6−: Electronic Properties and Spectra

Journal of cluster science, 2024, Vol.35 (1), p.359-370

2024

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Relativistic effects on inversion barriers of pyramidal group 15 hydrides

International journal of quantum chemistry, 2018-07, Vol.118 (14), p.n/a

2018

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Methanol and glycolaldehyde production from formaldehyde in massive star-forming regions

Monthly notices of the Royal Astronomical Society, 2020-10, Vol.497 (4), p.4486-4494

2020

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Tunneling Enhancement of the Gas-Phase CH + CO 2 Reaction at Low Temperature

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-12, Vol.124 (51), p.10717-10725

2020

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Quantum Theory of Atoms in Molecules Charge−Charge Flux−Dipole Flux Models for the Infrared Intensities of X2CY (X = H, F, Cl; Y = O, S) Molecules

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-08, Vol.111 (32), p.7870-7875

2007

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QTAIM Charge−Charge Flux−Dipole Flux Models for the Infrared Fundamental Intensities of the Fluorochloromethanes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-04, Vol.110 (14), p.4839-4845

2006

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QTAIM Charge−Charge Flux−Dipole Flux Models for the Infrared Fundamental Intensities of Difluoro- and Dichloroethylenes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-01, Vol.111 (3), p.515-520

2007

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The infrared fundamental intensities of some cyanopolyynes

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2012-05, Vol.90, p.1-11

2012

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Correction: Successive protonation of Lindqvist hexaniobate, [NbO]: electronic properties and structural distortions

Physical chemistry chemical physics : PCCP, 2022-06, Vol.24 (24), p.1514-1514

2022

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Successive protonation of Lindqvist hexaniobate, [NbO]: electronic properties and structural distortions

Physical chemistry chemical physics : PCCP, 2022-06, Vol.24 (21), p.1383-1393

2022

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Systematic Theoretical Study of Non-nuclear Electron Density Maxima in Some Diatomic Molecules

The Devil’s Triangle of Kohn–Sham density functional theory and excited states

A Quantum Theory Atoms in Molecules Study about the Inductive Effect of Substituents in Methane Derivatives

Accurate Rate Constants for the Forward and Reverse H + CO ↔ HCO Reactions at the High-Pressure Limit

An Atomic Charge−Charge Flux−Dipole Flux Atom-in-Molecule Decomposition for Molecular Dipole-Moment Derivatives and Infrared Fundamental Intensities

Accurate nuclear quadrupole moment of ruthenium from the molecular method

The relativistic effects on the methane activation by gold(I) cations

A Proposal for the Mechanism of the CH + CO2 Reaction

Tunneling Enhancement of the Gas-Phase CH + CO2 Reaction at Low Temperature

Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment

Investigating the Nature of Noble Gas−Copper Bonds by the Quantum Theory of Atoms in Molecules

Successive protonation of Lindqvist hexaniobate, [Nb 6 O 19 ] 8- : electronic properties and structural distortions

Correction: Successive protonation of Lindqvist hexaniobate, [Nb 6 O 19 ] 8- : electronic properties and structural distortions

Quantum theory of atoms in molecules/charge-charge flux-dipole flux models for fundamental vibrational intensity changes on H-bond formation of water and hydrogen fluoride

An atom in molecules study of infrared intensity enhancements in fundamental donor stretching bands in hydrogen bond formation

Successive Protonation of Decaniobate, [Nb10O28]6−: Electronic Properties and Spectra

Relativistic effects on inversion barriers of pyramidal group 15 hydrides

Methanol and glycolaldehyde production from formaldehyde in massive star-forming regions

Tunneling Enhancement of the Gas-Phase CH + CO 2 Reaction at Low Temperature

Quantum Theory of Atoms in Molecules Charge−Charge Flux−Dipole Flux Models for the Infrared Intensities of X2CY (X = H, F, Cl; Y = O, S) Molecules

QTAIM Charge−Charge Flux−Dipole Flux Models for the Infrared Fundamental Intensities of the Fluorochloromethanes

QTAIM Charge−Charge Flux−Dipole Flux Models for the Infrared Fundamental Intensities of Difluoro- and Dichloroethylenes

The infrared fundamental intensities of some cyanopolyynes

Correction: Successive protonation of Lindqvist hexaniobate, [NbO]: electronic properties and structural distortions

Successive protonation of Lindqvist hexaniobate, [NbO]: electronic properties and structural distortions

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