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Structural and thermodynamic insights into the coordination preference of norbornadiene with the initiator complex [RuCl 2 (PPh 3 ) 2 (piperidine)] in polymerization via olefin metathesis

Physical chemistry chemical physics : PCCP, 2024-05, Vol.26 (17), p.13164-13171

2024

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Structural and thermodynamic insights into the coordination preference of norbornadiene with the initiator complex [RuCl(PPh)(piperidine)] in polymerization olefin metathesis

Physical chemistry chemical physics : PCCP, 2024-05, Vol.26 (17), p.13164-13171

2024

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Exploring borderline S1-S2 mechanisms: the role of explicit solvation protocols in the DFT investigation of isopropyl chloride

RSC advances, 2024-02, Vol.14 (7), p.4692-471

2024

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Exploring borderline SN1–SN2 mechanisms: the role of explicit solvation protocols in the DFT investigation of isopropyl chloride

RSC advances, 2024-02, Vol.14 (7), p.4692-4701

2024

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Exploring borderline S N 1-S N 2 mechanisms: the role of explicit solvation protocols in the DFT investigation of isopropyl chloride

RSC advances, 2024-01, Vol.14 (7), p.4692-4701

2024

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Synthetic Naphthoquinone Derivatives as Anticancer Agents in Ovarian Cancer: Cytotoxicity Assay and Investigation of Possible Biological Mechanisms Action

Chemistry & biodiversity, 2023-02, Vol.20 (2), p.e202200807-n/a

2023

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Revisiting the structure of Heliannuol L: A computational approach

Magnetic resonance in chemistry, 2022-04, Vol.60 (4), p.434-441

2022

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The structure of dichlorotris(triphenylphosphine)ruthenium(II): a DFT study of interaction energies and substitution mechanism

Molecular simulation, 2021-05, Vol.47 (8), p.628-635

2021

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MP2 versus density functional theory calculations in CO 2 ‐sequestration reactions with anions: Basis set extrapolation and solvent effects

International journal of quantum chemistry, 2021-04, Vol.121 (8)

2021

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MP2 versus density functional theory calculations in CO2‐sequestration reactions with anions: Basis set extrapolation and solvent effects

International journal of quantum chemistry, 2021-04, Vol.121 (8), p.n/a

2021

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DFT analysis of the interaction between Hg 2+ and monodentate neutral ligands using NBO, EDA, and QTAIM

Journal of molecular modeling, 2020-05, Vol.26 (6), p.146

2020

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DFT analysis of the interaction between Hg2+ and monodentate neutral ligands using NBO, EDA, and QTAIM

Journal of molecular modeling, 2020-05, Vol.26 (6), p.146-146, Article 146

2020

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Synthesis and Evaluation of Corrosion Inhibiting Activity of New Molecular Hybrids Containing the Morpholine, 1,4-Naphthoquinone, 7-Chloroquinoline and 1,3,5-Triazine Cores

Advances in chemical engineering and science, 2020, Vol.10 (4), p.378-398

2020

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Semisynthetic Phenol Derivatives Obtained from Natural Phenols: Antimicrobial Activity and Molecular Properties

Journal of agricultural and food chemistry, 2018-01, Vol.66 (1), p.323-330

2018

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A DFT study of the interaction between [Cd(H2O)3]2+ and monodentate O-, N-, and S-donor ligands: bond interaction analysis

Journal of molecular modeling, 2018-01, Vol.24 (1), p.39-13, Article 39

2018

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Adsorption of Bitumen Model Compounds on Kaolinite in Liquid and Supercritical Carbon Dioxide Solvents: A Study by Periodic Density Functional Theory and Molecular Theory of Solvation

Energy & fuels, 2015-05, Vol.29 (5), p.2853-2863

2015

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Xanthenones: calixarenes-catalyzed syntheses, anticancer activity and QSAR studies

Organic & biomolecular chemistry, 2015-03, Vol.13 (11), p.3280-3287

2015

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Xanthenones: calixarenes-catalyzed syntheses, anticancer activity and QSAR studiesElectronic supplementary information (ESI) available. CCDC 1002985. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4ob02611j

2015-03

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Insights into the interactions of CO2 with amines: a DFT benchmark study

Physical chemistry chemical physics : PCCP, 2014-08, Vol.16 (32), p.17213-17219

2014

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Insights into the interactions of CO sub(2) with amines: a DFT benchmark study

Physical chemistry chemical physics : PCCP, 2014-07, Vol.16 (32), p.17213-17219

2014

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Insights into the interactions of CO 2 with amines: a DFT benchmark study

Physical chemistry chemical physics : PCCP, 2014, Vol.16 (32), p.17213-17219

2014

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Docking between natural peroxides and heme group by parametric method 6

International journal of quantum chemistry, 2012-10, Vol.112 (20), p.3390-3397

2012

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Interactions between alkaline earth cations and oxo ligands. DFT study of the affinity of the Mg2+ cation for phosphoryl ligands

Journal of molecular modeling, 2011-08, Vol.17 (8), p.2061-2067

2011

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Interaction between alkaline earth cations and oxo-ligands. DFT study of the affinity of the Ca2+ cation for carbonyl ligands

Journal of molecular modeling, 2011-02, Vol.17 (2), p.243-249

2011

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Aminequinone-hydroxylquinoneimine tautomeric equilibrium revisited: molecular modeling study of the tautomeric equilibrium and substituent effects in 4-(4-R-phenylamino)naphthalene-1,2-diones

Journal of molecular modeling, 2010-05, Vol.16 (5), p.825-830

2010

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Structural and thermodynamic insights into the coordination preference of norbornadiene with the initiator complex [RuCl 2 (PPh 3 ) 2 (piperidine)] in polymerization via olefin metathesis

Structural and thermodynamic insights into the coordination preference of norbornadiene with the initiator complex [RuCl(PPh)(piperidine)] in polymerization olefin metathesis

Exploring borderline S1-S2 mechanisms: the role of explicit solvation protocols in the DFT investigation of isopropyl chloride

Exploring borderline SN1–SN2 mechanisms: the role of explicit solvation protocols in the DFT investigation of isopropyl chloride

Exploring borderline S N 1-S N 2 mechanisms: the role of explicit solvation protocols in the DFT investigation of isopropyl chloride

Synthetic Naphthoquinone Derivatives as Anticancer Agents in Ovarian Cancer: Cytotoxicity Assay and Investigation of Possible Biological Mechanisms Action

Revisiting the structure of Heliannuol L: A computational approach

The structure of dichlorotris(triphenylphosphine)ruthenium(II): a DFT study of interaction energies and substitution mechanism

MP2 versus density functional theory calculations in CO 2 ‐sequestration reactions with anions: Basis set extrapolation and solvent effects

MP2 versus density functional theory calculations in CO2‐sequestration reactions with anions: Basis set extrapolation and solvent effects

DFT analysis of the interaction between Hg 2+ and monodentate neutral ligands using NBO, EDA, and QTAIM

DFT analysis of the interaction between Hg2+ and monodentate neutral ligands using NBO, EDA, and QTAIM

Synthesis and Evaluation of Corrosion Inhibiting Activity of New Molecular Hybrids Containing the Morpholine, 1,4-Naphthoquinone, 7-Chloroquinoline and 1,3,5-Triazine Cores

Semisynthetic Phenol Derivatives Obtained from Natural Phenols: Antimicrobial Activity and Molecular Properties

A DFT study of the interaction between [Cd(H2O)3]2+ and monodentate O-, N-, and S-donor ligands: bond interaction analysis

Adsorption of Bitumen Model Compounds on Kaolinite in Liquid and Supercritical Carbon Dioxide Solvents: A Study by Periodic Density Functional Theory and Molecular Theory of Solvation

Xanthenones: calixarenes-catalyzed syntheses, anticancer activity and QSAR studies

Xanthenones: calixarenes-catalyzed syntheses, anticancer activity and QSAR studiesElectronic supplementary information (ESI) available. CCDC 1002985. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4ob02611j

Insights into the interactions of CO2 with amines: a DFT benchmark study

Insights into the interactions of CO sub(2) with amines: a DFT benchmark study

Insights into the interactions of CO 2 with amines: a DFT benchmark study

Docking between natural peroxides and heme group by parametric method 6

Interactions between alkaline earth cations and oxo ligands. DFT study of the affinity of the Mg2+ cation for phosphoryl ligands

Interaction between alkaline earth cations and oxo-ligands. DFT study of the affinity of the Ca2+ cation for carbonyl ligands

Aminequinone-hydroxylquinoneimine tautomeric equilibrium revisited: molecular modeling study of the tautomeric equilibrium and substituent effects in 4-(4-R-phenylamino)naphthalene-1,2-diones

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