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Experimental and theoretical studies for mild steel corrosion inhibition in 1 M HCl by two new benzothiazine derivatives

Corrosion science, 2013-11, Vol.76, p.317-324

2013

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Experimental and theoretical studies for mild steel corrosion inhibition in 1M HCl by two new benzothiazine derivatives

Corrosion science, 2013-11, Vol.76, p.317-324

2013

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MEDT study of the 1,3-DC reaction of diazomethane with Psilostachyin and investigation about the interactions of some pyrazoline derivatives with protease (Mpro) of nCoV-2

Journal of molecular graphics & modelling, 2021-01, Vol.102, p.107763-107763, Article 107763

2021

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Theoretical spectroscopic characterization at low temperatures of methyl hydroperoxide and three S-analogs

The Journal of chemical physics, 2015-02, Vol.142 (7), p.074304-074304

2015

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Structural and spectroscopic characterization of methyl isocyanate, methyl cyanate, methyl fulminate, and acetonitrile N-oxide using highly correlated ab initio methods

The Journal of chemical physics, 2016-09, Vol.145 (12), p.124309-124309

2016

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Characterization of Zn(q+)-imidazole (q = 0, 1, 2) organometallic complexes: DFT methods vs. standard and explicitly correlated post-Hartree-Fock methods

Physical chemistry chemical physics : PCCP, 2015-06, Vol.17 (22), p.14417-14426

2015

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Structure, Spectroscopy, and Bonding within the Zn q+–Imidazole n (q = 0, 1, 2; n = 1–4) Clusters and Implications for Zeolitic Imidazolate Frameworks and Zn–Enzymes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-12, Vol.119 (49), p.11928-11940

2015

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Accurate theoretical spectroscopy of the lowest electronic states of CP radical

Molecular physics, 2014-10, Vol.112 (20), p.2633-2645

2014

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Theoretical Study of Reaction Between Nitrilimine and 1,4 Oxazine 2 Carboxylate by MP2 and DFT Methods

Oriental journal of chemistry, 2018-01, Vol.34 (6), p.2992-2997

2018

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Molecular structure and vibrational study of diprotonated guanazolium using DFT calculations and FT-IR and FT-Raman spectroscopies

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2012-11, Vol.97, p.975-985

2012

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Solvation effects and stabilization of multicharged ions: a case study of ArmBeOq+ complexes

Physical chemistry chemical physics : PCCP, 2012-01, Vol.14 (12), p.4236-4243

2012

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A computational investigation on the adsorption of amoxycillin on graphene oxide nanosheet

International journal of environmental analytical chemistry, 2022-05, Vol.ahead-of-print (ahead-of-print), p.1-9

2022

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Explicitly correlated interaction potential energy profile of imidazole + CO2 complex

Theoretical chemistry accounts, 2015-05, Vol.134 (5), Article 63

2015

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Structure, Spectroscopy, and Bonding within the Znq+−Imidazolen (q2= 0, 1, 2; n = 1−4) Clusters and Implications for Zeolitic Imidazolate3 Frameworks and Zn−Enzymes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-12, Vol.119 (49)

2015

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Stability of Van der Waals complexes of the greenhouse effect gases CH4 and SF6 with imidazole in gas mixtures containing CO2

Computational and theoretical chemistry, 2016-10, Vol.1094, p.82-91

2016

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Characterization of Znq+-imidazole (q = 0, 1, 2) organometallic complexes: DFT methods vs. standard and explicitly correlated post-Hartree-Fock methodsElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp06108j

2015-05

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Characterization of Zn super()qimidazole (q= 0, 1, 2) organometallic complexes: DFT methods vs.standard and explicitly correlated post-Hartree-Fock methods

Physical chemistry chemical physics : PCCP, 2015-05, Vol.17 (22), p.14417-14426

2015

Volltextzugriff (PDF)

Characterization of Zn q+ –imidazole (q = 0, 1, 2) organometallic complexes: DFT methods vs. standard and explicitly correlated post-Hartree–Fock methods

Physical chemistry chemical physics : PCCP, 2015, Vol.17 (22), p.14417-14426

2015

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Influence of the functionalization of imidazole on its CO2 uptake efficiency. A theoretical contribution

Computational and theoretical chemistry, 2015-12, Vol.1073, p.1-8

2015

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Etude DFT du mécanisme des réactions de cycloaddition dipolaire-1,3 de la C,N-diphénylnitrone avec des dipolarophiles fluorés de type éthylénique et acétylénique

Journal of fluorine chemistry, 2002-03, Vol.114 (1), p.81-89

2002

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Influence of the functionalization of imidazole on its CO 2 uptake efficiency. A theoretical contribution

Computational and theoretical chemistry, 2015-12, Vol.1073, p.1-8

2015

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Anti-corrosion performance of pyran-2-one derivatives for mild steel in acidic medium: Electrochemical and theoretical study

Chemical Data Collections, 2021-04, Vol.32, p.100655, Article 100655

2021

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On the formation of S2O at low energies: An ab initio study

Chemical physics letters, 2010-11, Vol.500 (4-6), p.207-210

2010

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Etude théorique par la méthode DFT des structures non-classiques des systèmes X2H2F2 (X=Si, Ge, Sn)

Journal of fluorine chemistry, 2002-03, Vol.114 (1), p.17-25

2002

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Experimental and theoretical studies for mild steel corrosion inhibition in 1 M HC1 by two new benzothiazine derivatives

Corrosion science, 2013-11, Vol.76, p.317-324

2013

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Experimental and theoretical studies for mild steel corrosion inhibition in 1 M HCl by two new benzothiazine derivatives

Experimental and theoretical studies for mild steel corrosion inhibition in 1M HCl by two new benzothiazine derivatives

MEDT study of the 1,3-DC reaction of diazomethane with Psilostachyin and investigation about the interactions of some pyrazoline derivatives with protease (Mpro) of nCoV-2

Theoretical spectroscopic characterization at low temperatures of methyl hydroperoxide and three S-analogs

Structural and spectroscopic characterization of methyl isocyanate, methyl cyanate, methyl fulminate, and acetonitrile N-oxide using highly correlated ab initio methods

Characterization of Zn(q+)-imidazole (q = 0, 1, 2) organometallic complexes: DFT methods vs. standard and explicitly correlated post-Hartree-Fock methods

Structure, Spectroscopy, and Bonding within the Zn q+–Imidazole n (q = 0, 1, 2; n = 1–4) Clusters and Implications for Zeolitic Imidazolate Frameworks and Zn–Enzymes

Accurate theoretical spectroscopy of the lowest electronic states of CP radical

Theoretical Study of Reaction Between Nitrilimine and 1,4 Oxazine 2 Carboxylate by MP2 and DFT Methods

Molecular structure and vibrational study of diprotonated guanazolium using DFT calculations and FT-IR and FT-Raman spectroscopies

Solvation effects and stabilization of multicharged ions: a case study of ArmBeOq+ complexes

A computational investigation on the adsorption of amoxycillin on graphene oxide nanosheet

Explicitly correlated interaction potential energy profile of imidazole + CO2 complex

Structure, Spectroscopy, and Bonding within the Znq+−Imidazolen (q2= 0, 1, 2; n = 1−4) Clusters and Implications for Zeolitic Imidazolate3 Frameworks and Zn−Enzymes

Stability of Van der Waals complexes of the greenhouse effect gases CH4 and SF6 with imidazole in gas mixtures containing CO2

Characterization of Znq+-imidazole (q = 0, 1, 2) organometallic complexes: DFT methods vs. standard and explicitly correlated post-Hartree-Fock methodsElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp06108j

Characterization of Zn super()qimidazole (q= 0, 1, 2) organometallic complexes: DFT methods vs.standard and explicitly correlated post-Hartree-Fock methods

Characterization of Zn q+ –imidazole (q = 0, 1, 2) organometallic complexes: DFT methods vs. standard and explicitly correlated post-Hartree–Fock methods

Influence of the functionalization of imidazole on its CO2 uptake efficiency. A theoretical contribution

Etude DFT du mécanisme des réactions de cycloaddition dipolaire-1,3 de la C,N-diphénylnitrone avec des dipolarophiles fluorés de type éthylénique et acétylénique

Influence of the functionalization of imidazole on its CO 2 uptake efficiency. A theoretical contribution

Anti-corrosion performance of pyran-2-one derivatives for mild steel in acidic medium: Electrochemical and theoretical study

On the formation of S2O at low energies: An ab initio study

Etude théorique par la méthode DFT des structures non-classiques des systèmes X2H2F2 (X=Si, Ge, Sn)

Experimental and theoretical studies for mild steel corrosion inhibition in 1 M HC1 by two new benzothiazine derivatives

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