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Adsorption of CO2 on amine-functionalised MCM-41: experimental and theoretical studies

Physical chemistry chemical physics : PCCP, 2015-04, Vol.17 (16), p.11095-11102

2015

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Mechanism of the Catalytic Carboxylation of Alkylboronates with CO2 Using Ni−NHC Complexes: A DFT Study

Chemistry : a European journal, 2017-10, Vol.23 (59), p.14954-14961

2017

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Synthesis, characterization, and thermal and computational investigations of the l-histidine bis(fluoride) crystal

Journal of molecular modeling, 2022-08, Vol.28 (8), p.222-222, Article 222

2022

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Density functional theory investigation of the contributions of π-π stacking and hydrogen bonding with water to the supramolecular aggregation interactions of model asphaltene heterocyclic compounds

Journal of molecular modeling, 2024-05, Vol.30 (5), p.145-145, Article 145

2024

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Mechanistic insights into C(sp2)-H activation in 1-Phenyl-4-vinyl-1H-1,2,3-triazole derivatives: a theoretical study with palladium acetate catalyst

Journal of molecular modeling, 2024-06, Vol.30 (6), p.183-183, Article 183

2024

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Adsorption of the herbicides diquat and difenzoquat on polyurethane foam: Kinetic, equilibrium and computational studies

Ecotoxicology and environmental safety, 2017-11, Vol.145, p.597-604

2017

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2,5-Diketopiperazines via Intramolecular N‑Alkylation of Ugi Adducts: A Contribution to the Synthesis, Density Functional Theory Study, X‑ray Characterization, and Potential Herbicide Application

Journal of agricultural and food chemistry, 2022-02, Vol.70 (6), p.1799-1809

2022

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Unraveling the helianane family: a complementary quantum mechanical study

New journal of chemistry, 2020-05, Vol.44 (19), p.855-86

2020

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Study on the regioselectivity of the N-ethylation reaction of N -benzyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

Beilstein journal of organic chemistry, 2019-02, Vol.15 (1), p.388-400

2019

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Theoretical study of keto-enol tautomerism in 7-epi-clusianone by quantum chemical calculations of NMR chemical shifts

Journal of molecular modeling, 2022-08, Vol.28 (8), p.239-239, Article 239

2022

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Computational Study of the Effect of Dispersion Interactions on the Thermochemistry of Aggregation of Fused Polycyclic Aromatic Hydrocarbons as Model Asphaltene Compounds in Solution

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-02, Vol.118 (5), p.896-908

2014

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Unified Mechanistic Concept of Electrophilic Aromatic Nitration: Convergence of Computational Results and Experimental Data

Journal of the American Chemical Society, 2003-04, Vol.125 (16), p.4836-4849

2003

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Natural polyprenylated benzophenone: keto-enol tautomerism from density functional calculations and the AIM theory

Journal of molecular modeling, 2017-04, Vol.23 (4), p.140-7, Article 140

2017

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Formation of Dimethyl Carbonate from CO2 and Methanol Catalyzed by Me2SnO: A Density Functional Theory Approach

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-04, Vol.125 (12), p.2413-2424

2021

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Combined theoretical and experimental studies on CO2 capture by amine-activated glycerol

Chemical engineering journal (Lausanne, Switzerland : 1996), 2021-03, Vol.408, p.128002, Article 128002

2021

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Reactivity and regioselectivity in reactions of methyl and ethyl azides with cyclooctynes: activation strain model and energy decomposition analysis

Journal of molecular modeling, 2017, Vol.23 (1), p.14-8, Article 14

2017

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A density functional theory investigation of the interaction of the tetraaqua calcium cation with bidentate carbonyl ligands

Journal of molecular modeling, 2017-02, Vol.23 (2), p.60-11, Article 60

2017

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Design of CO2 hydrogenation catalysts based on phosphane/borane frustrated Lewis pairs and xanthene-derived scaffolds

Catalysis communications, 2022-02, Vol.162, p.106385, Article 106385

2022

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Hetero-Diels-Alder Reactions of Quinone Methides: The Origin of the α-Regioselectivity of 3-Methylene-1,2,4-naphthotriones

Journal of organic chemistry, 2020-06, Vol.85 (11), p.7001-7013

2020

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QSAR modeling of photosynthesis-inhibiting nostoclide derivatives

Pest management science, 2010-02, Vol.66 (2), p.196-202

2010

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Dielectric behavior of water in [bmim] [Tf2N] room-temperature ionic liquid: molecular dynamic study

Theoretical chemistry accounts, 2021-09, Vol.140 (9), Article 125

2021

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Density Functional Theory Study of the Adsorption of Formaldehyde on Pd4 and on Pd4/γ-Al2O3 Clusters

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-09, Vol.112 (38), p.8929-8937

2008

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Density Functional Theory Study of Benzene Adsorption on Small Pd and Pt Clusters

Journal of physical chemistry. C, 2007-07, Vol.111 (29), p.11068-11076

2007

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A DFT study on the mechanism for polymerization of δ-valerolactone initiated by N-heterocyclic carbene (NHC) catalysts

Molecular catalysis, 2021-10, Vol.515, p.111896, Article 111896

2021

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Going beyond structural effects: explicit solvation influence on the rotational isomerism of C -glycosylated flavonoids

Organic Chemistry Frontiers, 2023-10, Vol.10 (20), p.5044-5054

2023

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Adsorption of CO2 on amine-functionalised MCM-41: experimental and theoretical studies

Mechanism of the Catalytic Carboxylation of Alkylboronates with CO2 Using Ni−NHC Complexes: A DFT Study

Synthesis, characterization, and thermal and computational investigations of the l-histidine bis(fluoride) crystal

Density functional theory investigation of the contributions of π-π stacking and hydrogen bonding with water to the supramolecular aggregation interactions of model asphaltene heterocyclic compounds

Mechanistic insights into C(sp2)-H activation in 1-Phenyl-4-vinyl-1H-1,2,3-triazole derivatives: a theoretical study with palladium acetate catalyst

Adsorption of the herbicides diquat and difenzoquat on polyurethane foam: Kinetic, equilibrium and computational studies

2,5-Diketopiperazines via Intramolecular N‑Alkylation of Ugi Adducts: A Contribution to the Synthesis, Density Functional Theory Study, X‑ray Characterization, and Potential Herbicide Application

Unraveling the helianane family: a complementary quantum mechanical study

Study on the regioselectivity of the N-ethylation reaction of N -benzyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

Theoretical study of keto-enol tautomerism in 7-epi-clusianone by quantum chemical calculations of NMR chemical shifts

Computational Study of the Effect of Dispersion Interactions on the Thermochemistry of Aggregation of Fused Polycyclic Aromatic Hydrocarbons as Model Asphaltene Compounds in Solution

Unified Mechanistic Concept of Electrophilic Aromatic Nitration: Convergence of Computational Results and Experimental Data

Natural polyprenylated benzophenone: keto-enol tautomerism from density functional calculations and the AIM theory

Formation of Dimethyl Carbonate from CO2 and Methanol Catalyzed by Me2SnO: A Density Functional Theory Approach

Combined theoretical and experimental studies on CO2 capture by amine-activated glycerol

Reactivity and regioselectivity in reactions of methyl and ethyl azides with cyclooctynes: activation strain model and energy decomposition analysis

A density functional theory investigation of the interaction of the tetraaqua calcium cation with bidentate carbonyl ligands

Design of CO2 hydrogenation catalysts based on phosphane/borane frustrated Lewis pairs and xanthene-derived scaffolds

Hetero-Diels-Alder Reactions of Quinone Methides: The Origin of the α-Regioselectivity of 3-Methylene-1,2,4-naphthotriones

QSAR modeling of photosynthesis-inhibiting nostoclide derivatives

Dielectric behavior of water in [bmim] [Tf2N] room-temperature ionic liquid: molecular dynamic study

Density Functional Theory Study of the Adsorption of Formaldehyde on Pd4 and on Pd4/γ-Al2O3 Clusters

Density Functional Theory Study of Benzene Adsorption on Small Pd and Pt Clusters

A DFT study on the mechanism for polymerization of δ-valerolactone initiated by N-heterocyclic carbene (NHC) catalysts

Going beyond structural effects: explicit solvation influence on the rotational isomerism of C -glycosylated flavonoids

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