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Critical analysis and extension of the Hirshfeld atoms in molecules

The Journal of chemical physics, 2007-04, Vol.126 (14), p.144111-144111-9

2007

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An Overview of Self-Consistent Field Calculations Within Finite Basis Sets

Molecules (Basel, Switzerland), 2020-03, Vol.25 (5), p.1218

2020

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Exploring chemical space with alchemical derivatives: alchemical transformations of H through Ar and their ions as a proof of concept

Physical chemistry chemical physics : PCCP, 2019-11, Vol.21 (43), p.23865-23879

2019

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The linear response function as a descriptor of non-covalent interactions: hydrogen and halogen bonds

Theoretical chemistry accounts, 2024, Vol.143 (1), Article 3

2024

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Empirical electronic polarizabilities for use in refractive index measurements at 589.3 nm: Hydroxyl polarizabilities

The American mineralogist, 2023-08, Vol.108 (8), p.1538-1546

2023

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The Challenging World of Simple Inorganic Rings: Revisiting Roesky's Ketone and Roesky's Sulfoxide

Chemistry : a European journal, 2023-12, Vol.29 (67), p.e202302449-n/a

2023

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Quinoline derivatives as possible lead compounds for anti-malarial drugs: Spectroscopic, DFT and MD study

Arabian journal of chemistry, 2020-01, Vol.13 (1), p.632-648

2020

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QCMS2 as a new method for providing insight into peptide fragmentation: The influence of the side‐chain and inter–side‐chain interactions

Journal of mass spectrometry., 2020-07, Vol.55 (7), p.e4446-n/a

2020

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Critical thoughts on computing atom condensed Fukui functions

The Journal of chemical physics, 2007-07, Vol.127 (3), p.034102-034102-11

2007

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Ab initio study on the six lowest energy conformers of iso-octane: conformational stability, barriers to internal rotation, natural bond orbital and first-order hyperpolarizability analyses, UV and NMR predictions, spectral temperature sensitivity, and scaled vibrational assignment

Journal of molecular modeling, 2019-08, Vol.25 (8), p.254-254, Article 254

2019

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Ab initio study of the elastic properties of single-walled carbon nanotubes and graphene

Chemical physics letters, 2000-08, Vol.326 (1), p.181-185

2000

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Electric response properties of neutral and charged Al13X (X=Li, Na, K) magic clusters. A comprehensive ab initio and density functional comparative study

Computational and theoretical chemistry, 2013-10, Vol.1021, p.114-123

2013

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Characterization of organosulfates from the photooxidation of isoprene and unsaturated fatty acids in ambient aerosol using liquid chromatography/(-) electrospray ionization mass spectrometry

Journal of mass spectrometry., 2008-03, Vol.43 (3), p.371-382

2008

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Vibrational spectroscopic studies and molecular docking study of 2-[(E)-2-phenylethenyl]quinoline-5-carboxylic acid

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2015-11, Vol.150, p.190-199

2015

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Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of N-[(4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide by density functional methods

Arabian journal of chemistry, 2017-05, Vol.10 (S2), p.S2281-S2294

2017

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Vibrational spectroscopic, molecular structure, first hyperpolarizability and NBO studies of 4′-methylbiphenyl-2-carbonitrile

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2012-12, Vol.98, p.91-99

2012

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Information Theoretical Study of Chirality: Enantiomers with One and Two Asymmetric Centra

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-10, Vol.112 (42), p.10560-10569

2008

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Hydrogen-hydrogen interaction in planar biphenyl: A theoretical study based on the interacting quantum atoms and Hirshfeld atomic energy partitioning methods

Journal of computational chemistry, 2014-10, Vol.35 (26), p.1883-1889

2014

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Vibrational spectroscopic investigations and computational study of 5-tert-Butyl-N-(4-trifluoromethylphenyl)pyrazine-2-carboxamide

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2013-09, Vol.113, p.203-214

2013

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Molecular conformational analysis, vibrational spectra, NBO analysis and first hyperpolarizability of (2E)-3-phenylprop-2-enoic anhydride based on density functional theory calculations

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2014-07, Vol.128, p.638-646

2014

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Accurate interaction energies at density functional theory level by means of an efficient dispersion correction

The Journal of chemical physics, 2009-05, Vol.130 (17), p.174101-174101-8

2009

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Vibrational spectra, NBO analysis, HOMO–LUMO and first hyperpolarizability of 2-{[(2-Methylprop-2-en-1-yl)oxy]methyl}-6-phenyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione, a potential chemotherapeutic agent based on density functional theory calculations

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2014-12, Vol.133, p.449-456

2014

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Effect of hydrogen bonds on polarizability of a water molecule in (H2O)N (N = 6, 10, 20) isomers

Physical chemistry chemical physics : PCCP, 2010, Vol.12 (32), p.9239-9248

2010

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FT-IR, FT-Raman and DFT calculations of 3-{[(4-fluorophenyl)methylene]amino}-2-phenylquinazolin-4(3H)-one

Journal of Raman spectroscopy, 2009-05, Vol.40 (5), p.527-536

2009

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4-[(4-acetylphenyl)amino]-2-methylidene-4-oxobutanoic acid, a newly synthesized amide with hydrophilic and hydrophobic segments: Spectroscopic characterization and investigation of its reactive properties

Journal of the Serbian Chemical Society, 2018, Vol.83 (1), p.1-18

2018

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Critical analysis and extension of the Hirshfeld atoms in molecules

An Overview of Self-Consistent Field Calculations Within Finite Basis Sets

Exploring chemical space with alchemical derivatives: alchemical transformations of H through Ar and their ions as a proof of concept

The linear response function as a descriptor of non-covalent interactions: hydrogen and halogen bonds

Empirical electronic polarizabilities for use in refractive index measurements at 589.3 nm: Hydroxyl polarizabilities

The Challenging World of Simple Inorganic Rings: Revisiting Roesky's Ketone and Roesky's Sulfoxide

Quinoline derivatives as possible lead compounds for anti-malarial drugs: Spectroscopic, DFT and MD study

QCMS2 as a new method for providing insight into peptide fragmentation: The influence of the side‐chain and inter–side‐chain interactions

Critical thoughts on computing atom condensed Fukui functions

Ab initio study on the six lowest energy conformers of iso-octane: conformational stability, barriers to internal rotation, natural bond orbital and first-order hyperpolarizability analyses, UV and NMR predictions, spectral temperature sensitivity, and scaled vibrational assignment

Ab initio study of the elastic properties of single-walled carbon nanotubes and graphene

Electric response properties of neutral and charged Al13X (X=Li, Na, K) magic clusters. A comprehensive ab initio and density functional comparative study

Characterization of organosulfates from the photooxidation of isoprene and unsaturated fatty acids in ambient aerosol using liquid chromatography/(-) electrospray ionization mass spectrometry

Vibrational spectroscopic studies and molecular docking study of 2-[(E)-2-phenylethenyl]quinoline-5-carboxylic acid

Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of N-[(4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide by density functional methods

Vibrational spectroscopic, molecular structure, first hyperpolarizability and NBO studies of 4′-methylbiphenyl-2-carbonitrile

Information Theoretical Study of Chirality: Enantiomers with One and Two Asymmetric Centra

Hydrogen-hydrogen interaction in planar biphenyl: A theoretical study based on the interacting quantum atoms and Hirshfeld atomic energy partitioning methods

Vibrational spectroscopic investigations and computational study of 5-tert-Butyl-N-(4-trifluoromethylphenyl)pyrazine-2-carboxamide

Molecular conformational analysis, vibrational spectra, NBO analysis and first hyperpolarizability of (2E)-3-phenylprop-2-enoic anhydride based on density functional theory calculations

Accurate interaction energies at density functional theory level by means of an efficient dispersion correction

Vibrational spectra, NBO analysis, HOMO–LUMO and first hyperpolarizability of 2-{[(2-Methylprop-2-en-1-yl)oxy]methyl}-6-phenyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione, a potential chemotherapeutic agent based on density functional theory calculations

Effect of hydrogen bonds on polarizability of a water molecule in (H2O)N (N = 6, 10, 20) isomers

FT-IR, FT-Raman and DFT calculations of 3-{[(4-fluorophenyl)methylene]amino}-2-phenylquinazolin-4(3H)-one

4-[(4-acetylphenyl)amino]-2-methylidene-4-oxobutanoic acid, a newly synthesized amide with hydrophilic and hydrophobic segments: Spectroscopic characterization and investigation of its reactive properties

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