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。Multilevel Fragment-Based Approach (MFBA): A Novel Hybrid Computational Method for the Study of Large Molecules
Jan Rezac et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Accurate simulations of metals at the mesoscale: Explicit treatment of 1 million atoms with quantum mechanics
Linda Hung et al.
CHEMICAL PHYSICS LETTERS (2009)
Accurate treatment of nonbonded interactions within systematic molecular fragmentation
Matthew A. Addicoat et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Accurately Reproducing Ab Initio Electrostatic Potentials with Multipoles and Fragmentation
Hai-Anh Le et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Kernel energy method applied to vesicular stomatitis virus nucleoprotein
Lulu Huang et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2009)
Hydrogen-hydrogen bonding in biphenyl revisited
Jesus Hernandez-Trujillo et al.
STRUCTURAL CHEMISTRY (2007)
Ab initio energies of nonconducting crystals by systematic fragmentation
Heather M. Netzloff et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
First principles NMR calculations by fragmentation
Adrian M. Lee et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Generalized energy-based fragmentation approach for computing the ground-state energies and properties of large molecules
Wei Li et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Accuracy and efficiency of electronic energies from systematic molecular fragmentation
Michael A. Collins et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Molecular tailoring approach for geometry optimization of large molecules: Energy evaluation and parallelization strategies
V. Ganesh et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
A new quantum method for electrostatic solvation energy of protein
Ye Mei et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
A new algorithm for molecular fragmentation in quantum chemical calculations
Ryan P. A. Bettens et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
A fragment energy assembler method for Hartree-Fock calculations of large molecules
W Li et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Electrostatic field-adapted molecular fractionation with conjugated caps for energy calculations of charged biomolecules
N Jiang et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
The Kernel Energy Method: Application to a tRNA
L Huang et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2006)
Kernel energy method: Application to DNA
LL Huang et al.
BIOCHEMISTRY (2005)
Kernel energy method: Application to insulin
L Huang et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2005)
Two-dimensional atomic crystals
KS Novoselov et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2005)
Kernel energy method illustrated with peptides
LL Huang et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2005)
An efficient fragment-based approach for predicting the ground-state energies and structures of large molecules
SH Li et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Approximate ab initio energies by systematic molecular fragmentation -: art. no. 154102
V Deev et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Ring conserved isodesmic reactions: A new method for estimating the heats of formation of aromatics and PAHs
R Sivaramakrishnan et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
A new method for direct calculation of total energy of protein
X He et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
New method for direct linear-scaling calculation of electron density of proteins
Y Mei et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Fractionation of peptide with disulfide bond for quantum mechanical calculation of interaction energy with molecules
XH Chen et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Electric field effect in atomically thin carbon films
KS Novoselov et al.
SCIENCE (2004)
Ab initio quality properties for macromolecules using the ADMA approach
TE Exner et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
New advance in computational chemistry: Full quantum mechanical ab initio computation of streptavidin-biotin interaction energy
DW Zhang et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2003)
Molecular fractionation with conjugate caps for full quantum mechanical calculation of protein-molecule interaction energy
DW Zhang et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Hydrogen-hydrogen bonding:: A stabilizing interaction in molecules and crystals
CF Matta et al.
CHEMISTRY-A EUROPEAN JOURNAL (2003)
Theoretical reconstruction of the electron density of large molecules from fragments determined as proper open quantum systems: The properties of the oripavine PEO, enkephalins, and morphine
CF Matta
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
分享论文
