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Insights into substitution effects and reactivity of Lindqvist-type polyoxometalates from DFT calculations

Structural chemistry, 2024-06, Vol.35 (3), p.885-896

2024

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Theoretical investigation of structural parameters, reactivity behavior, and thermodynamic properties of Anderson polyoxometalate (POM)

Structural chemistry, 2023-08, Vol.34 (4), p.1231-1240

2023

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Mechanistic insights into aerobic oxidative cleavage of glycol catalyzed by an Anderson-type polyoxometalate [IMo6O24]5

Journal of molecular modeling, 2023-02, Vol.29 (2), p.57-57, Article 57

2023

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Theoretical investigation of the structure and spectroscopy of uranium oxide species

Theoretical chemistry accounts, 2023, Vol.142 (1), Article 5

2023

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Impact of Aqueous Extract Artemisia Herba-Alba Leaves as a Green Inhibitor against Acid Activation of 2024 Aluminum Alloy

International Journal of Chemical Engineering, 2024, Vol.2024, p.1-18

2024

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Substituent Effect on the Himbert Intramolecular Arene/Allene Diels–Alder Reaction: NBO Analysis and State Specific Dual Descriptors

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-12, Vol.123 (50), p.10730-10738

2019

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Theoretical approach to the protonation of Anderson type polyoxometalate [XM6O24]- (X = I, Te, and Sb, M = Mo and W, and n = 5,6,7)

Computational and theoretical chemistry, 2024-03, Vol.1233, p.114504, Article 114504

2024

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Theoretical approach to the protonation of Anderson type polyoxometalate [XM6O24]n- (X = I, Te, and Sb, M = Mo and W, and n = 5,6,7)

Computational and theoretical chemistry, 2024-03, Vol.1233, Article 114504

2024

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Theoretical study of the geometrical and electronic structures and thermochemistry of spherophanes

Journal of molecular modeling, 2009-09, Vol.15 (9), p.1067-1078

2009

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NBO analysis of the torquoselectivity of the electrocyclic reactions of mono-substituted cyclobutenes

Journal of computational methods in sciences and engineering, 2016-06, Vol.16 (2), p.437-447

2016

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Fluorine substituent effect on the stereochemistry of catalyzed and non-catalyzed Diels-Alder reactions. The case of R-butenone with cyclopentadiene: a computational assessment of the mechanism

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (23), p.16102-16116

2018

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Theoretical study of selenium and tellurium impurities in (ZnO)6 clusters using DFT and TDDFT

International journal of quantum chemistry, 2016-12, Vol.116 (24), p.1862-1871

2016

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Fluorine substituent effect on the stereochemistry of catalyzed and non-catalyzed Diels-Alder reactions. The case of R-butenone with cyclopentadiene: a computational assessment of the mechanismElectronic supplementary information (ESI) available: Geometry evolution (Fig. S1-S3), energetics (Table S1 and Fig. S4), comparative ASM/EDA diagrams (Table S2 and Fig. S5, S6), dual descriptors (Scheme S1), NBO analysis (Tables S4-S9), state-specific dual descriptors (Schemes S2 and S3), domains (Table S

2018-06

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A new ternary ruthenium(III) complex with 1,3-bis(salicylideneamino) propan-2-ol and 3-picolylamine: Synthesis, characterization, density functional theory and preparation of electrochemical sensor for nitrite analysis

Journal of molecular structure, 2014-11, Vol.1076, p.501-511

2014

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Molecular hydrogen encapsulation in spherophanes

Chemical physics letters, 2009-10, Vol.480 (4), p.225-230

2009

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Electronic and vibrational polarizability and first hyperpolarizability of charge transfer chromophores: Quantum chemistry investigation

Journal of computational methods in sciences and engineering, 2004-12, Vol.4 (3), p.333-344

2004

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Vibrational and electronic contributions to the polarizability and first hyperpolarizability of monosubstituted acetylene: Theoretical study

International journal of quantum chemistry, 2004, Vol.96 (4), p.333-342

2004

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Vibrational Normal Modes Contributions to the Vibrational First Hyperpolarizability in a Sample of TICT Molecules

Computation in Modern Science and Engineering, Volume 2, Part A (AIP Conference Proceedings Volume 963), 2007, Vol.963, p.110-113

2007

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Molecular Hydrogen Storage in Spherophanes： A Molecular Mechanic Investigation

Journal of chemistry and chemical engineering, 2011-03, Vol.5 (3), p.217-228

2011

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Vibrational versus electronic isotropic polarizability and first hyperpolarizability of a series of cis – Ru (II) – bipyridine complexes: A non-empirical investigation

Journal of computational methods in sciences and engineering, 2008-01, Vol.8 (4-6), p.319-329

2008

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Study of the Influence of the Nature and Position of the Halogen Atom in the N -Halogenophenyl-2,5-dimethylpyrrole Upon the Vibrational (Hyper)polarizability: Theoretical Study

Structural chemistry, 2003-10, Vol.14 (5), p.479-485

2003

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Insights into substitution effects and reactivity of Lindqvist-type polyoxometalates from DFT calculations

Theoretical investigation of structural parameters, reactivity behavior, and thermodynamic properties of Anderson polyoxometalate (POM)

Mechanistic insights into aerobic oxidative cleavage of glycol catalyzed by an Anderson-type polyoxometalate [IMo6O24]5

Theoretical investigation of the structure and spectroscopy of uranium oxide species

Impact of Aqueous Extract Artemisia Herba-Alba Leaves as a Green Inhibitor against Acid Activation of 2024 Aluminum Alloy

Substituent Effect on the Himbert Intramolecular Arene/Allene Diels–Alder Reaction: NBO Analysis and State Specific Dual Descriptors

Theoretical approach to the protonation of Anderson type polyoxometalate [XM6O24]- (X = I, Te, and Sb, M = Mo and W, and n = 5,6,7)

Theoretical approach to the protonation of Anderson type polyoxometalate [XM6O24]n- (X = I, Te, and Sb, M = Mo and W, and n = 5,6,7)

Theoretical study of the geometrical and electronic structures and thermochemistry of spherophanes

NBO analysis of the torquoselectivity of the electrocyclic reactions of mono-substituted cyclobutenes

Fluorine substituent effect on the stereochemistry of catalyzed and non-catalyzed Diels-Alder reactions. The case of R-butenone with cyclopentadiene: a computational assessment of the mechanism

Theoretical study of selenium and tellurium impurities in (ZnO)6 clusters using DFT and TDDFT

A new ternary ruthenium(III) complex with 1,3-bis(salicylideneamino) propan-2-ol and 3-picolylamine: Synthesis, characterization, density functional theory and preparation of electrochemical sensor for nitrite analysis

Molecular hydrogen encapsulation in spherophanes

Electronic and vibrational polarizability and first hyperpolarizability of charge transfer chromophores: Quantum chemistry investigation

Vibrational and electronic contributions to the polarizability and first hyperpolarizability of monosubstituted acetylene: Theoretical study

Vibrational Normal Modes Contributions to the Vibrational First Hyperpolarizability in a Sample of TICT Molecules

Molecular Hydrogen Storage in Spherophanes： A Molecular Mechanic Investigation

Vibrational versus electronic isotropic polarizability and first hyperpolarizability of a series of cis – Ru (II) – bipyridine complexes: A non-empirical investigation

Study of the Influence of the Nature and Position of the Halogen Atom in the N -Halogenophenyl-2,5-dimethylpyrrole Upon the Vibrational (Hyper)polarizability: Theoretical Study

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