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。Interference-corrected explicitly-correlated second-order perturbation theory
Konstantinos D. Vogiatzis et al.
CHEMICAL PHYSICS LETTERS (2011)
Comparison of ab initio molecular properties of EDO-TTF with the properties of the (EDO-TTF)2PF6 crystal
Gerrit-Jan Linker et al.
CHEMICAL PHYSICS LETTERS (2010)
Communications: Accurate and efficient approximations to explicitly correlated coupled-cluster singles and doubles, CCSD-F12
Christof Haettig et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: The atoms B-Ne and Al-Ar
J. Grant Hill et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Large-amplitude vibrations of an N-H center dot center dot center dot pi hydrogen bonded cis-amide-benzene complex
Chantal Pfaffen et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Correlation consistent basis sets for explicitly correlated wavefunctions: valence and core-valence basis sets for Li, Be, Na, and Mg
J. Grant Hill et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Accurate computational thermochemistry from explicitly correlated coupled-cluster theory
Wim Klopper et al.
THEORETICAL CHEMISTRY ACCOUNTS (2010)
Atomization energies from coupled-cluster calculations augmented with explicitly-correlated perturbation theory
Wim Klopper et al.
CHEMICAL PHYSICS (2009)
Optimized complementary auxiliary basis sets for explicitly correlated methods: aug-cc-pVnZ orbital basis sets
Kazim E. Yousaf et al.
CHEMICAL PHYSICS LETTERS (2009)
Point defects in CaF2 and CeO2 investigated by the periodic electrostatic embedded cluster method
Asbjoern M. Burow et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets
J. Grant Hill et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Unexpected Trimerization of Pyrazine in the Coordination Sphere of Low-Valent Titanocene Fragments
Thomas Jung et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Strong N-H•••π Hydrogen Bonding in Amide-Benzene Interactions
Philipp Ottiger et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Origin of the Argon Nanocoating Shift in the OH Stretching Fundamental of n-Propanol: A Combined Experimental and Quantum Chemical Study
Juhyon J. Lee et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
Quantum Chemical Modeling of Zeolite-Catalyzed Methylation Reactions: Toward Chemical Accuracy for Barriers
Stian Svelle et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Assessment of basis sets for F12 explicitly-correlated molecular electronic-structure methods
Florian A. Bischoff et al.
MOLECULAR PHYSICS (2009)
Toward accurate barriers for enzymatic reactions:: QM/MM case study on p-hydroxybenzoate hydroxylase
Ricardo A. Mata et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Optimized auxiliary basis sets for explicitly correlated methods
Kazim E. Yousaf et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B-Ne, and Al-Ar
Kirk A. Peterson et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Explicitly correlated RMP2 for high-spin open-shell reference states
Gerald Knizia et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Quantitative quantum chemistry
Trygve Helgaker et al.
MOLECULAR PHYSICS (2008)
Scope and limitations of the SCS-MP2 method for stacking and hydrogen bonding interactions
Rafa A. Bachorz et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Explicitly correlated second-order perturbation theory calculations on molecules containing heavy main-group elements
Florian A. Bischoff et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Hartree-Fock exchange fitting basis sets for H to Rn
Florian Weigend
JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)
DrugBank: a knowledgebase for drugs, drug actions and drug targets
David S. Wishart et al.
NUCLEIC ACIDS RESEARCH (2008)
A simple and efficient CCSD(T)-F12 approximation
Thomas B. Adler et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Electron correlation: The many-body problem at the heart of chemistry
David P. Tew et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
General orbital invariant MP2-F12 theory
Hans-Joachim Werner et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Nucleobase-fluorobenzene interactions: Hydrogen bonding wins over pi stacking
Roman Leist et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2007)
A comparison of linear and nonlinear correlation factors for basis set limit Moller-Plesset second order binding energies and structures of He2, Be2, and Ne2
David P. Tew et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Polymorphism on leflunomide:: Stability and crystal structures
D Vega et al.
JOURNAL OF PHARMACEUTICAL SCIENCES (2006)
DrugBank: a comprehensive resource for in silico drug discovery and exploration
David S. Wishart et al.
NUCLEIC ACIDS RESEARCH (2006)
Alternative formulation of the matrix elements in MP2-R12 theory
S Kedzuch et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2005)
New correlation factors for explicitly correlated electronic wave functions
DP Tew et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Molecular modeling study of leflunomide and its active metabolite analogues
JJ Panek et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2005)
Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core-valence and quintuple-zeta basis sets for H to Ar and QZVPP basis sets for Li to Kr
C Hattig
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Benchmarking ethylene and ethane: second-order Moller-Plesset pair energies for localized molecular orbitals
CCM Samson et al.
MOLECULAR PHYSICS (2004)
Explicitly correlated second order perturbation theory: Introduction of a rational generator and numerical quadratures
S Ten-no
JOURNAL OF CHEMICAL PHYSICS (2004)
Density fitting in second-order linear-r12 Moller-Plesset perturbation theory
FR Manby
JOURNAL OF CHEMICAL PHYSICS (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)
Explicitly correlated second-order Moller-Plesset methods with auxiliary basis sets
W Klopper et al.
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)
Crystal structure of the hydrated strontium salt of methotrexate: Two independent molecules with different conformations
D Mastropaolo et al.
JOURNAL OF MEDICINAL CHEMISTRY (2001)
分享论文
