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。Mechanism of Olefin Asymmetric Hydrogenation Catalyzed by Iridium Phosphino-Oxazoline: A Pair Natural Orbital Coupled Cluster Study
Manuel Sparta et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
A computational study of base-catalyzed reactions of cyclic 1,2-diones: cyclobutane-1,2-dione
Nargis Sultana et al.
BEILSTEIN JOURNAL OF ORGANIC CHEMISTRY (2013)
Obtaining the lattice energy of the anthracene crystal by modern yet affordable first-principles methods
J. C. Sancho-Garcia et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
A pair natural orbital implementation of the coupled cluster model CC2 for excitation energies
Benjamin Helmich et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
The orbital-specific virtual local triples correction: OSV-L(T)
Martin Schuetz et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
An efficient linear-scaling CCSD(T) method based on local natural orbitals
Zoltan Rolik et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Natural triple excitations in local coupled cluster calculations with pair natural orbitals
Christoph Riplinger et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
An efficient and near linear scaling pair natural orbital based local coupled cluster method
Christoph Riplinger et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Incremental CCSD(T)(F12)IMP2-F12-A Method to Obtain Highly Accurate CCSD(T) Energies for Large Molecules
Joachim Friedrich et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Incremental CCSD(T)(F12*)|IMP2: A Black Box Method To Obtain Highly Accurate Reaction Energies
Joachim Friedrich et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Conductometric and computational study of cationic polymer membranes in H+ and Na+-forms at various hydration levels
Larisa V. Karpenko-Jereb et al.
JOURNAL OF MEMBRANE SCIENCE (2013)
First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin-orbit coupled configuration interaction approaches
Dimitrios Maganas et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Modeling the formaldehyde-graphene interaction using a formaldehyde-pyrene system
Leela S. Dodda et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Nitro ⇆ aci-nitro tautomerism and E/Z isomeric preferences of nitroethenediamine derivatives: a quantum chemical study
Devendra K. Dhaked et al.
RSC ADVANCES (2013)
Theoretical Approach Towards the Understanding of Asymmetric Additions of Dialkylzinc to Enals and Iminals Catalysed by [2.2]Paracyclophane-Based N,O-Ligands
Adam Kubas et al.
CHEMISTRY-A EUROPEAN JOURNAL (2012)
Single Electron Transfer-Mediated Selective endo- and exocyclic Bond Cleavage Processes in Azaphosphiridine Chromium(0) Complexes: A Computational Study
Arturo Espinosa et al.
INORGANIC CHEMISTRY (2012)
Reliable DFT-based estimates of cohesive energies of organic solids: The anthracene crystal
J. C. Sancho-Garcia et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Accurate thermochemistry from a parameterized coupled-cluster singles and doubles model and a local pair natural orbital based implementation for applications to larger systems
Lee M. J. Huntington et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
The orbital-specific-virtual local coupled cluster singles and doubles method
Jun Yang et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Local explicitly correlated second- and third-order Moller-Plesset perturbation theory with pair natural orbitals
Christof Haettig et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
A Hierarchy of Methods for the Energetically Accurate Modeling of Isomerism in Monosaccharides
W. M. C. Sameera et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Poly-proline-based chiral stationary phases: A molecular dynamics study of triproline, tetraproline, pentaproline and hexaproline interfaces
M. Ashtari et al.
JOURNAL OF CHROMATOGRAPHY A (2012)
Accurate and fast treatment of large molecular systems: Assessment of CEPA and pCCSD within the local pair natural orbital approximation
Tobias Schwabe
JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)
Improved Correlation Energy Extrapolation Schemes Based on Local Pair Natural Orbital Methods
Dimitrios G. Liakos et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
The performance of density functional based methods in the description of selected biological systems and processes
Marta E. Alberto et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals
Christine Krause et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme
Kasper Kristensen et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Accuracy in determining interproton distances using Nuclear Overhauser Effect data from a flexible molecule
Catharine R. Jones et al.
BEILSTEIN JOURNAL OF ORGANIC CHEMISTRY (2011)
High precision NOEs as a probe for low level conformers-a second conformation of strychnine
Craig P. Butts et al.
CHEMICAL COMMUNICATIONS (2011)
An efficient local coupled cluster method for accurate thermochemistry of large systems
Hans-Joachim Werner et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Local explicitly correlated second-order Moller-Plesset perturbation theory with pair natural orbitals
David P. Tew et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
A general-order local coupled-cluster method based on the cluster-in-molecule approach
Zoltan Rolik et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Tensor factorizations of local second-order Moller-Plesset theory
Jun Yang et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Local pair natural orbitals for excited states
Benjamin Helmich et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Weak Molecular Interactions Studied with Parallel Implementations of the Local Pair Natural Orbital Coupled Pair and Coupled Cluster Methods
Dimitrios G. Liakos et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Interplay of Correlation and Relativistic Effects in Correlated Calculations on Transition-Metal Complexes: The (Cu2O2)2+ Core Revisited
Dimitrios G. Liakos et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
Jan Rezac et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Proline-based chiral stationary phases: A molecular dynamics study of the interfacial structure
M. Ashtari et al.
JOURNAL OF CHROMATOGRAPHY A (2011)
Protein-Ligand Interaction Energies with Dispersion Corrected Density Functional Theory and High-Level Wave Function Based Methods
Jens Antony et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Automated incremental scheme for explicitly correlated methods
Joachim Friedrich et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Linear scaling coupled cluster method with correlation energy based error control
Marcin Ziolkowski et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
A Local Pair Natural Orbital Coupled Cluster Study of Rh Catalyzed Asymmetric Olefin Hydrogenation
Anakuthil Anoop et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Improved Design of Orbital Domains within the Cluster-in-Molecule Local Correlation Framework: Single-Environment Cluster-in-Molecule Ansatz and Its Application to Local Coupled-Cluster Approach with Singles and Doubles
Wei Li et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling
Frank Neese
COORDINATION CHEMISTRY REVIEWS (2009)
Local correlation calculations using standard and renormalized coupled-cluster approaches
Wei Li et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis
Frank Neese et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method
Frank Neese et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Density functional theory for transition metals and transition metal chemistry
Christopher J. Cramer et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
A comparative study of single reference correlation methods of the coupled-pair type
Frank Wennmohs et al.
CHEMICAL PHYSICS (2008)
Toward accurate barriers for enzymatic reactions:: QM/MM case study on p-hydroxybenzoate hydroxylase
Ricardo A. Mata et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Fully automated implementation of the incremental scheme: Application to CCSD energies for hydrocarbons and transition metal compounds
Joachim Friedrich et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Coupled-cluster theory in quantum chemistry
Rodney J. Bartlett et al.
REVIEWS OF MODERN PHYSICS (2007)
A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry
Frank Neese
JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY (2006)
Optimized virtual orbitals for correlated calculations:: Towards large scale CCSD(T) calculations of molecular dipole moments and polarizabilities
Michal Pitonak et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2006)
A near linear-scaling smooth local coupled cluster algorithm for electronic structure
Joseph E. Subotnik et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
P Jurecka et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Coupled-cluster theory based upon the fragment molecular-orbital method
DG Fedorov et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
A local correlation model that yields intrinsically smooth potential-energy surfaces
JE Subotnik et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Accurate local approximations to the triples correlation energy: formulation, implementation and tests of 5th-order scaling models
PE Maslen et al.
MOLECULAR PHYSICS (2005)
Divide-and-conquer local correlation approach to the correlation energy of large molecules
W Li et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Low-order scaling local electron correlation methods.: IV.: Linear scaling local coupled-cluster (LCCSD)
M Schütz et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Scaling reduction of the perturbative triples correction (T) to coupled cluster theory via Laplace transform formalism
P Constans et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Local perturbative triples correction (T) with linear cost scaling
M Schütz et al.
CHEMICAL PHYSICS LETTERS (2000)