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Adsorption modes of 1,3-thiazol-2-amine on the TiO2 (001) and (101) anatase surfaces

Structural chemistry, 2017-08, Vol.28 (4), p.1151-1162

2017

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New tetrazole-based organic dyes for dye-sensitized solar cells

Journal of energy chemistry, 2015-11, Vol.24 (6), p.770-778

2015

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Theoretical studies of urea adsorption on single wall boron-nitride nanotubes

Applied surface science, 2014-11, Vol.320, p.231-236

2014

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Novel organic dyes with anchoring group of barbituric/thiobarbituric acid and their application in dye-sensitized solar cells

Synthetic metals, 2015-11, Vol.209, p.1-10

2015

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A theoretical study on the interaction of amphetamine and single-walled carbon nanotubes

Applied surface science, 2015-02, Vol.329, p.87-93

2015

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A complete scheme of tautomerism on diacetyl monoxime in the gas and solution phases. A comparative DFT study between B3LYP and M06-2X functionals

Computational and theoretical chemistry, 2014-10, Vol.1045, p.10-21

2014

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Enantiomeric discrimination of leucine enantiomers by nanotubular cyclic peptides: DFT and ONIOM calculation of the absorption spectra of guested enantiomers

Journal of inclusion phenomena and macrocyclic chemistry, 2016-08, Vol.85 (3-4), p.329-339

2016

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DFT and ab initio study of structure of dyes derived from 2-hydroxy and 2,4-dihydroxy benzoic acids

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2008-02, Vol.69 (2), p.449-459

2008

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DFT and MP2 Calculations on Tautomers and Water-Assisted Proton Transfer on 1,2,5-Oxadiazol-4,3-diamine

Russian Journal of Physical Chemistry A, 2018, Vol.92 (1), p.99-110

2018

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Theoretical Studies of Hydrogen Bond Interactions in 4-Substituted Benzoic Acids Dimers

대한화학회지, 2011, 55(3), , pp.392-399

2011

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Synthesis, spectroscopic characterization and DFT calculations on [4-(sulfonylazide)phenyl]-1-azide

ARKIVOC, 2008-05, Vol.2008 (12), p.172-187

2008

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Adsorption of some important tautomers of 5-amino tetrazole on the (001) and (101) surfaces of anatase: Theoretical study

Journal of molecular structure, 2016-10, Vol.1121, p.203-214

2016

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Intermolecular interaction of guanidine and 2H-tetrazole: Enthalpy formation of guanidinium tetrazolate in the gas phase

Computational and theoretical chemistry, 2016-10, Vol.1094, p.42-46

2016

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Synthesis, characterization, and DFT studies of a novel azo dye derived from racemic or optically active binaphthol

Tetrahedron, 2008-12, Vol.64 (51), p.11776-11782

2008

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Density functional theory of tautomerism and water-assisted proton transfer of glycoluril

Russian Journal of Physical Chemistry A, 2016-09, Vol.90 (9), p.1859-1868

2016

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Tautomerism and mechanism of intramolecular proton transfer under the gas phase and micro-hydrated solvent conditions: biuret as a case study

Structural chemistry, 2015-02, Vol.26 (1), p.159-169

2015

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Theoretical studies on the effect of substituent in the proton transfer reaction of 4-substituted pyrazoles

Computational and theoretical chemistry, 2013-03, Vol.1008, p.67-73

2013

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Theoretical studies on the reactivity of thiazole derivatives

Monatshefte für Chemie, 2014-11, Vol.145 (11), p.1769-1776

2014

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Complexation of all-cis cyclo(L-Pro)3 and alkali metal cations: a DFT study

Journal of inclusion phenomena and macrocyclic chemistry, 2015-04, Vol.81 (3-4), p.465-473

2015

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Selective Complexation of S-block Cations with Nanotubular Silk Type Cyclopeptides: A DFT Study

Journal of the Chinese Chemical Society (Taipei), 2015-12, Vol.62 (12), p.1105-1113

2015

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MP2, DFT and ab initio calculations on thioxanthone

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2011-11, Vol.82 (1), p.49-55

2011

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Studies on tautomerism in the triazoline dione

Canadian journal of chemistry, 2011-11, Vol.89 (11), p.1387-1395

2011

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Enantiomeric separation of d- and l-lactic acid enantiomers by use of nanotubular cyclicpeptides: A DFT study

Computational and theoretical chemistry, 2013-09, Vol.1020, p.163-169

2013

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Spectroscopic, quantum chemical DFT/HF study and synthesis of [2.2.1] hept-2′-en-2′-amino- N-azatricyclo [3.2.1.0 2,4] octane

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2009, Vol.71 (5), p.1749-1755

2009

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Synthesis, characterization, crystal structure, and theoretical studies on Schiff-base compound 6-[(5-Bromopyridin-2-yl)iminomethyl]phenol

Structural chemistry, 2010-02, Vol.21 (1), p.153-157

2010

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Adsorption modes of 1,3-thiazol-2-amine on the TiO2 (001) and (101) anatase surfaces

New tetrazole-based organic dyes for dye-sensitized solar cells

Theoretical studies of urea adsorption on single wall boron-nitride nanotubes

Novel organic dyes with anchoring group of barbituric/thiobarbituric acid and their application in dye-sensitized solar cells

A theoretical study on the interaction of amphetamine and single-walled carbon nanotubes

A complete scheme of tautomerism on diacetyl monoxime in the gas and solution phases. A comparative DFT study between B3LYP and M06-2X functionals

Enantiomeric discrimination of leucine enantiomers by nanotubular cyclic peptides: DFT and ONIOM calculation of the absorption spectra of guested enantiomers

DFT and ab initio study of structure of dyes derived from 2-hydroxy and 2,4-dihydroxy benzoic acids

DFT and MP2 Calculations on Tautomers and Water-Assisted Proton Transfer on 1,2,5-Oxadiazol-4,3-diamine

Theoretical Studies of Hydrogen Bond Interactions in 4-Substituted Benzoic Acids Dimers

Synthesis, spectroscopic characterization and DFT calculations on [4-(sulfonylazide)phenyl]-1-azide

Adsorption of some important tautomers of 5-amino tetrazole on the (001) and (101) surfaces of anatase: Theoretical study

Intermolecular interaction of guanidine and 2H-tetrazole: Enthalpy formation of guanidinium tetrazolate in the gas phase

Synthesis, characterization, and DFT studies of a novel azo dye derived from racemic or optically active binaphthol

Density functional theory of tautomerism and water-assisted proton transfer of glycoluril

Tautomerism and mechanism of intramolecular proton transfer under the gas phase and micro-hydrated solvent conditions: biuret as a case study

Theoretical studies on the effect of substituent in the proton transfer reaction of 4-substituted pyrazoles

Theoretical studies on the reactivity of thiazole derivatives

Complexation of all-cis cyclo(L-Pro)3 and alkali metal cations: a DFT study

Selective Complexation of S-block Cations with Nanotubular Silk Type Cyclopeptides: A DFT Study

MP2, DFT and ab initio calculations on thioxanthone

Studies on tautomerism in the triazoline dione

Enantiomeric separation of d- and l-lactic acid enantiomers by use of nanotubular cyclicpeptides: A DFT study

Spectroscopic, quantum chemical DFT/HF study and synthesis of [2.2.1] hept-2′-en-2′-amino- N-azatricyclo [3.2.1.0 2,4] octane

Synthesis, characterization, crystal structure, and theoretical studies on Schiff-base compound 6-[(5-Bromopyridin-2-yl)iminomethyl]phenol

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