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

International journal of environmental analytical chemistry, 2024-09, Vol.104 (12), p.2792-2800

2024

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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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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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Stability of van der Waals complexes of the greenhouse effect gases NH3, SO2 and CO with imidazole in gas mixtures containing CO2

Computational and theoretical chemistry, 2017-01, Vol.1099, p.8-13

2017

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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

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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, 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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Theoretical Study for Chemical Reactivity of Diuron

International journal of advanced research in computer science and software engineering, 2017-05, Vol.7 (5), p.112-122

2017

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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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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

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

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

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

Stability of van der Waals complexes of the greenhouse effect gases NH3, SO2 and CO 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

Theoretical Study for Chemical Reactivity of Diuron

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

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