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。General orbital invariant MP2-F12 theory
Hans-Joachim Werner et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets
David P. Tew et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
Calculation of smooth potential energy surfaces using local electron correlation methods
Ricardo A. Mata et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Explicitly correlated local second-order perturbation theory with a frozen geminal correlation factor
FR Manby et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
QM/MM free-energy perturbation compared to thermodynamic integration and umbrella sampling:: Application to an enzymatic reaction
J Kästner et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Explicitly correlated second-order perturbation theory using density fitting and local approximations
HJ Werner et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
High-accuracy computation of reaction barriers in enzymes
Frederik Claeyssens et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2006)
Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method:: umbrella integration -: art. no. 144104
J Kästner et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Enzymatic hydroxylation in p-hydroxybenzoate hydroxylase:: A case study for QM/MM molecular dynamics
HM Senn et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)
Increased positive electrostatic potential in p-hydroxybenzoate hydroxylase accelerates hydroxylation but slows turnover
M Ortiz-Maldonado et al.
BIOCHEMISTRY (2004)
Analytical energy gradients for local second-order Moller-Plesset perturbation theory using density fitting approximations
M Schütz et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Fast Hartree-Fock theory using local density fitting approximations
R Polly et al.
MOLECULAR PHYSICS (2004)
QUASI:: A general purpose implementation of the QM/MM approach and its application to problems in catalysis
P Sherwood et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2003)
Improved second-order Moller-Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies
S Grimme
JOURNAL OF CHEMICAL PHYSICS (2003)
Fast linear scaling second-order Moller-Plesset perturbation theory (MP2) using local and density fitting approximations
HJ Werner et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Ab initio QM/MM modeling of the hydroxylation step in p-hydroxybenzoate hydroxylase
L Ridder et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2003)
Linear scaling local coupled cluster theory with density fitting. Part I: 4-external integrals
M Schutz et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2003)
Low-order scaling local electron correlation methods.: V.: Connected triples beyond (T):: Linear scaling local CCSDT-1b
M Schütz
JOURNAL OF CHEMICAL PHYSICS (2002)
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
F Weigend et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency
F Weigend
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2002)
Low-order scaling local electron correlation methods.: IV.: Linear scaling local coupled-cluster (LCCSD)
M Schütz et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Molecular dynamics study of oxygenation reactions catalysed by the enzyme p-hydroxybenzoate hydroxylase
SR Billeter et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2001)
Low-order scaling local electron correlation methods.: III.: Linear scaling local perturbative triples correction (T)
M Schütz
JOURNAL OF CHEMICAL PHYSICS (2000)
Low-order scaling local correlation methods II:: Splitting the Coulomb operator in linear scaling local second-order Moller-Plesset perturbation theory
G Hetzer et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
A quantum mechanical/molecular mechanical study of the hydroxylation of phenol and halogenated derivatives by phenol hydroxylase
L Ridder et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)
Modelling flavin and substrate substituent effects on the activation barrier and rate of oxygen transfer by p-hydroxybenzoate hydroxylase
L Ridder et al.
FEBS LETTERS (2000)
Local perturbative triples correction (T) with linear cost scaling
M Schütz et al.
CHEMICAL PHYSICS LETTERS (2000)
Linear scaling geometry optimisation and transition state search in hybrid delocalised internal coordinates
SR Billeter et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)
分享论文
