4.4 Article

Basis set dependence of solute-solvent interaction energy of benzene in water: A HF/DFT study

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Multidisciplinary

A hierarchic sparse matrix data structure for large-scale Hartree-Fock/Kohn-Sham calculations

Emanuel H. Rubensson et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)

Article Chemistry, Physical

Structure of hydrophobic hydration of benzene and hexafluorobenzene from first principles

Markus Allesch et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2007)

Article Chemistry, Medicinal

Solvated interaction energy (SIE) for scoring protein-ligand binding affinities. 1. Exploring the parameter space

Marwen Naim et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2007)

Article Chemistry, Physical

MP2 study on adsorption of hydrated Na+ and Au+ cations on the Au(111) surface

Antti J. Karttunen et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2006)

Article Chemistry, Physical

Benzene solubility in water: A reassessment

Giuseppe Graziano

CHEMICAL PHYSICS LETTERS (2006)

Article Chemistry, Physical

Efficient implementation of the fast multipole method

Elias Rudberg et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

Mixed implicit/explicit solvation models in quantum mechanical calculations of binding enthalpy for protein-ligand complexes

E Nikitina et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2006)

Article Chemistry, Multidisciplinary

A comparative theoretical study of dipeptide solvation in water

HW Hugosson et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)

Article Chemistry, Physical

Accurate ab initio binding energies of alkaline earth metal clusters

JS Lee

JOURNAL OF PHYSICAL CHEMISTRY A (2005)

Article Chemistry, Physical

Ab initio study on adsorption of hydrated Na+ and Cu+ cations on the Cu(111) surface

AJ Karttunen et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2005)

Article Chemistry, Physical

From hydrophobic to hydrophilic solvation: An application to hydration of benzene

P Schravendijk et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)

Article Multidisciplinary Sciences

Nonpolar solutes enhance water structure within hydration shells while reducing interactions between them

TM Raschke et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2005)

Review Biochemistry & Molecular Biology

Molecular determinants for ATP-binding in proteins: A data mining and quantum chemical analysis

LS Mao et al.

JOURNAL OF MOLECULAR BIOLOGY (2004)

Article Chemistry, Multidisciplinary

Development and testing of a general amber force field

JM Wang et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)

Article Materials Science, Multidisciplinary

Expansion algorithm for the density matrix

AMN Niklasson

PHYSICAL REVIEW B (2002)

Article Chemistry, Physical

Calculated hydration free energies of small organic molecules using a nonlinear dielectric continuum model

L Sandberg et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2002)

Review Pharmacology & Pharmacy

Prediction of drug solubility from structure

WL Jorgensen et al.

ADVANCED DRUG DELIVERY REVIEWS (2002)

Article Chemistry, Physical

Linear scaling exchange gradients for Hartree-Fock and hybrid density functional theory

C Ochsenfeld

CHEMICAL PHYSICS LETTERS (2000)

Article Chemistry, Multidisciplinary

Prediction of properties from simulations: Free energies of solvation in hexadecane, octanol, and water

EM Duffy et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)