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Interaction energy of Cl2 and Br2 with H2O: Exchange, dispersion and density the crucial ingredients

Journal of computational chemistry, 2023-04, Vol.44 (10), p.1073-1087

2023

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Interaction energy of Cl 2 and Br 2 with H 2 O: Exchange, dispersion and density the crucial ingredients

Journal of computational chemistry, 2023-04, Vol.44 (10), p.1073-1087

2023

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Electronic structure and charge compensation in AuxAg25-xSR181− (x = 0, 12, 13, 25), AuAg12Au12SR181−, and AgAu12Ag12SR181− clusters

Journal of nanoparticle research : an interdisciplinary forum for nanoscale science and technology, 2021-12, Vol.23 (12), Article 259

2021

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Genoprotection by complexation: The case of Phyllanthus orbicularis K extract

Computational and theoretical chemistry, 2019-09, Vol.1164, p.112555, Article 112555

2019

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DFT Study of the Adsorption and SERS of Pyridine on M 10 N 10 (M, N = Cu, Ag) Tetrahedral Clusters

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-08, Vol.127 (32), p.6697-6710

2023

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Stability and Electronic Charge Compensation of [Ag44–x Au x (SR)30]4– Clusters

Journal of physical chemistry. C, 2019-10, Vol.123 (43), p.26633-26643

2019

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DFT Study of the Adsorption and SERS of Pyridine on M10N10 (M, N = Cu, Ag) Tetrahedral Clusters

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-08, Vol.127 (32), p.6697-6710

2023

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A DFT study of the adsorption and surface enhanced Raman spectroscopy of pyridine on Au20, Ag20, and bimetallic Ag8Au12 clusters

Journal of molecular graphics & modelling, 2022-09, Vol.115, p.108234-108234, Article 108234

2022

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On the stability of noble-metal nanoclusters protected with thiolate ligands

Europhysics letters, 2017-09, Vol.119 (5), p.56002

2017

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Interaction energy of Cl2 and Br2 with H2 O: Exchange, dispersion and density the crucial ingredients

Journal of computational chemistry, 2023-04, Vol.44 (10), p.1073-1087

2023

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On the stability of noble-metal nanoclusters protected with thiolate ligands(a)(a)Contribution to the Focus Issue Self-assemblies of Inorganic and Organic Nanomaterials edited by Marie-Paule Pileni

Europhysics letters, 2017-11, Vol.119 (5)

2017

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A DFT study of the adsorption and surface enhanced Raman spectroscopy of pyridine on Au 20 , Ag 20, and bimetallic Ag 8 Au 12 clusters

Journal of molecular graphics & modelling, 2022-09, Vol.115, p.108234

2022

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Density Functional Study on the Fundamental and Valence Excited States of Dibromine in T, P, and H Clathrate Cages

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-09, Vol.124 (38), p.7692-7709

2020

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Pyrrolyl–Silicon Compounds as Precursors for Donor–Acceptor Systems Stabilized by Noncovalent Interactions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-07, Vol.119 (27), p.7038-7051

2015

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Electron density analysis of 1-butyl-3-methylimidazolium chloride ionic liquid

Journal of molecular modeling, 2014-06, Vol.20 (6), p.2175-2175, Article 2175

2014

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Theoretical Study on the Mechanism of the Thermal Retro-Cycloaddition of Isoxazolinofullerenes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-11, Vol.120 (44), p.8830-8842

2016

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Dumbbell-Type Fullerene-Steroid Hybrids: A Join Experimental and Theoretical Investigation for Conformational, Configurational, and Circular Dichroism Assignments

Journal of organic chemistry, 2014-04, Vol.79 (8), p.3473-3486

2014

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Unusual hydrogen bond patterns contributing to supramolecular assembly: conformational study, Hirshfeld surface analysis and density functional calculations of a new steroid derivative

CrystEngComm, 2014-01, Vol.16 (33), p.7802-7814

2014

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A theoretical approach to the solvation of brassinosteroids

Journal of molecular graphics & modelling, 2009-01, Vol.27 (5), p.600-610

2009

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Interaction of brassinolide with essential amino acid residues: A theoretical approach

Journal of molecular graphics & modelling, 2010-04, Vol.28 (7), p.604-611

2010

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Validation of performances of some semiempirical Hamiltonians for predicting molecular structure calculation of natural brassinosteroids: Towards understanding their biological activity by electron exchange effects

Journal of molecular structure. Theochem, 2007-10, Vol.819 (1), p.109-120

2007

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Interaction energy of Cl2 and Br2 with H2O: Exchange, dispersion and density the crucial ingredients

Interaction energy of Cl 2 and Br 2 with H 2 O: Exchange, dispersion and density the crucial ingredients

Electronic structure and charge compensation in AuxAg25-xSR181− (x = 0, 12, 13, 25), AuAg12Au12SR181−, and AgAu12Ag12SR181− clusters

Genoprotection by complexation: The case of Phyllanthus orbicularis K extract

DFT Study of the Adsorption and SERS of Pyridine on M 10 N 10 (M, N = Cu, Ag) Tetrahedral Clusters

Stability and Electronic Charge Compensation of [Ag44–x Au x (SR)30]4– Clusters

DFT Study of the Adsorption and SERS of Pyridine on M10N10 (M, N = Cu, Ag) Tetrahedral Clusters

A DFT study of the adsorption and surface enhanced Raman spectroscopy of pyridine on Au20, Ag20, and bimetallic Ag8Au12 clusters

On the stability of noble-metal nanoclusters protected with thiolate ligands

Interaction energy of Cl2 and Br2 with H2 O: Exchange, dispersion and density the crucial ingredients

On the stability of noble-metal nanoclusters protected with thiolate ligands(a)(a)Contribution to the Focus Issue Self-assemblies of Inorganic and Organic Nanomaterials edited by Marie-Paule Pileni

A DFT study of the adsorption and surface enhanced Raman spectroscopy of pyridine on Au 20 , Ag 20, and bimetallic Ag 8 Au 12 clusters

Density Functional Study on the Fundamental and Valence Excited States of Dibromine in T, P, and H Clathrate Cages

Pyrrolyl–Silicon Compounds as Precursors for Donor–Acceptor Systems Stabilized by Noncovalent Interactions

Electron density analysis of 1-butyl-3-methylimidazolium chloride ionic liquid

Theoretical Study on the Mechanism of the Thermal Retro-Cycloaddition of Isoxazolinofullerenes

Dumbbell-Type Fullerene-Steroid Hybrids: A Join Experimental and Theoretical Investigation for Conformational, Configurational, and Circular Dichroism Assignments

Unusual hydrogen bond patterns contributing to supramolecular assembly: conformational study, Hirshfeld surface analysis and density functional calculations of a new steroid derivative

A theoretical approach to the solvation of brassinosteroids

Interaction of brassinolide with essential amino acid residues: A theoretical approach

Validation of performances of some semiempirical Hamiltonians for predicting molecular structure calculation of natural brassinosteroids: Towards understanding their biological activity by electron exchange effects

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