Quantum simulation of the benzene-water complex

Quantum simulation of the benzene-water complex

A theoretical investigation is presented of the weakly bound complex formed between benzene and water. Diffusion quantum Monte Carlo methods are used to describe the nuclear motion plus two potentials which give quite good agreement with DZP/MP2 ab initio calculations, and simulations were performed...

書目詳細資料
Main Authors:	Gregory, J, Clary, D
格式:	Journal article
語言:	English
出版:	1996

相似書籍

QUANTUM SIMULATION OF WEAKLY-BOUND COMPLEXES USING DIRECT AB-INITIO ENERGY POINTS
由: Gregory, J, et al.
出版: (1995)

Quantum simulation of phenol-water clusters
由: Benoit, D, et al.
出版: (2000)

Chemistry. Quantum chemistry of complex systems.
由: Clary, D
出版: (2006)

Quantum dynamics in the smallest water droplet
由: Clary, D
出版: (2016)

Quantum-Chemical Study of the Benzene Reaction with Fluorine
由: Sergey O. Adamson, et al.
出版: (2023-10-01)

Quantum initial value representation simulation of water trimer far infrared absorption spectrum.
由: Shalashilin, D, et al.
出版: (2004)

PROCESS SIMULATION OF BENZENE SEPARATION COLUMN OF LINEAR ALKYL BENZENE (LAB)PLANT
由: Zaid A. AbdelRahman, et al.
出版: (2013-05-01)

Torsional diffusion Monte Carlo: A method for quantum simulations of proteins
由: Clary, D
出版: (2001)

Halogenated benzenes, toluenes and phenols with water/
由: International Union of Pure and Applied Chemistry. Analytical Chemistry Division. Commission on Solubility Data, et al.
出版: (1985)

Process Simulation of Benzene Separation Column of Linear Alkyl Benzene (Lab)Plant Using Chemcad
由: Zaid A. Abdel-Rahman, et al.
出版: (2008-03-01)

Quantum simulation of a hydrated noradrenaline analog with the torsional path integral method.
由: Miller, T, et al.
出版: (2006)

Torsional path integral Monte Carlo method for the quantum simulation of large molecules
由: Miller, T, et al.
出版: (2002)

Quantum simulation of a hydrated noradrenaline analog with the torsional path integral method
由: Miller, T, et al.
出版: (2006)

Cobalt and Iron Cyano Benzene Bis(Dithiolene) Complexes
由: António G. Costa, et al.
出版: (2024-05-01)

Adsorption Of Water And Benzene Vapour In Mesoporous Materials
由: Paulina Taba
出版: (2008-11-01)

Application of Dynamic Simulation in Design of Isopropyl Benzene Plant
由: Yi Guo, et al.
出版: (2018-08-01)

On the quantum simulation of complex networks
由: Duarte Magano, João Moutinho, Bruno Coutinho
出版: (2023-08-01)

Diffusion Monte Carlo simulations of methanol-water clusters
由: Iosue, J, et al.
出版: (1999)

Tunneling dynamics in water tetramer and pentamer
由: Gregory, J, et al.
出版: (1996)

Quantum interference comparison between benzene, naphthalene, and azulene single molecular junction.
由: Baker Abdalrazzaq, et al.
出版: (2024-12-01)

Cancer Risk Analysis of Benzene and Ethyl Benzene in Painters
由: Bahram Harati, et al.
出版: (2017-02-01)

Sequential catalytic functionalization of aryltriazenyl aldehydes for the synthesis of complex benzenes
由: Seo, S, et al.
出版: (2021)

Aromatic pi-complexation of 1,5-diisocyanonaphthalene with benzene derivatives
由: Erika Kopcsik, et al.
出版: (2025-01-01)

Synthesis of polycationic bentonite-ionene complexes and their benzene adsorption capacity
由: Valquíria Campos, et al.
出版: (2015-04-01)

Theoretical study of the cage water hexamer structure
由: Gregory, J, et al.
出版: (1997)

3-BODY EFFECTS ON MOLECULAR-PROPERTIES IN THE WATER TRIMER
由: Gregory, J, et al.
出版: (1995)

Quantum dynamics of chemical reactions.
由: Clary, D
出版: (2008)

The β-cyclodextrin/benzene complex and its hydrogen bonds – a theoretical study using molecular dynamics, quantum mechanics and COSMO-RS
由: Jutta Erika Helga Köhler, et al.
出版: (2013-01-01)

Hidrogenasi Benzen
由: A. Roesyadi
出版: (2017-06-01)

Contrastive Analysis of the Raman Spectra of Polychlorinated Benzene: Hexachlorobenzene and Benzene
由: Zhengjun Zhang, et al.
出版: (2011-12-01)

Interactive Effect of Air-Water Ratio and Temperature on the Air Stripping of Benzene
由: M. E. Abdullahi, et al.
出版: (2014-06-01)

Interactive Effect of Air-Water Ratio and Temperature on the Air Stripping of Benzene
由: M. E. Abdullahi, et al.
出版: (2014-06-01)

Quantum theory of chemical reaction dynamics
由: Clary, D
出版: (1998)

Water-Soluble Pd Nanoparticles for the Anti-Markovnikov Oxidation of Allyl Benzene in Water
由: Edwin Avila, et al.
出版: (2023-01-01)

CALCULATIONS OF THE TUNNELING SPLITTINGS IN WATER DIMER AND TRIMER USING DIFFUSION MONTE-CARLO
由: Gregory, J, et al.
出版: (1995)

Diffusion Monte Carlo simulations of the dipole-bound state of the water dimer anion
由: Clary, D, et al.
出版: (1999)

Main-Group Metal Complexes of Benzene: Predicted Features of Stabilization and Isomerization
由: Fedor Y. Naumkin
出版: (2023-08-01)

Bis (benzothiazolyl) benzene and Bis (benzothiazolyl)-4-methyl benzene) Transition Metal Complexes as Catalysts for Ethylene Polymerization: Synthesis, Characterization and Polymerization Activity
由: Hamdi Ali Elagab
出版: (2017-04-01)

Simulation of Benzene Leakage and Dispersion in the Laboratory via Computational Fluid Dynamics
由: Yen H.P. Duong, et al.
出版: (2023-12-01)

Estimation of Diffusion Coefficient of Benzene/Hexane Mixtures by Molecular Dynamics Simulation
由: Morteza Moradi, et al.
出版: (2023-12-01)