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。Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
Kevin E. Riley et al.
CHEMICAL REVIEWS (2010)
On the Reliability of the AMBER Force Field and its Empirical Dispersion Contribution for the Description of Noncovalent Complexes
Michal Kolar et al.
CHEMPHYSCHEM (2010)
A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods
Martin Korth et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Accurate Theoretical Chemistry with Coupled Pair Models
Frank Neese et al.
ACCOUNTS OF CHEMICAL RESEARCH (2009)
Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data
Michal Pitonak et al.
CHEMPHYSCHEM (2009)
Hydrogen Bonding and π-Stacking: How Reliable are Force Fields? A Critical Evaluation of Force Field Descriptions of Nonbonded Interactions
Robert S. Paton et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2009)
Representative Amino Acid Side Chain Interactions in Proteins. A Comparison of Highly Accurate Correlated ab Initio Quantum Chemical and Empirical Potential Procedures
Karel Berka et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl Adenine-Methyl Thymine: Comparison with Lower-Cost Alternatives
M. Pitonak et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Accurate DFT Descriptions for Weak Interactions of Molecules Containing Sulfur
Philippe C. Aeberhard et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes
Jan Rezac et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Balance of Attraction and Repulsion in Nucleic-Acid Base Stacking: CCSD(T)/Complete-Basis-Set-Limit Calculations on Uracil Dimer and a Comparison with the Force-Field Description
Claudio A. Morgado et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Phenylalanyl-Glycyl-Phenylalanine Tripeptide: A Model System for Aromatic-Aromatic Side Chain Interactions in Proteins
Haydee Valdes et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
On the Nature of Bonding in Lone Pair•••π-Electron Complexes: CCSD(T)/Complete Basis Set Limit Calculations
Jiong Ran et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Accurate Calculations of Intermolecular Interaction Energies Using Explicitly Correlated Coupled Cluster Wave Functions and a Dispersion-Weighted MP2 Method
Oliver Marchetti et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene-Methane, and Benzene-H2S
C. David Sherrill et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Effects of Heteroatoms on Aromatic π-π Interactions: Benzene-Pyridine and Pyridine Dimer
Edward G. Hohenstein et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Loss of Dispersion Energy Changes the Stability and Folding/Unfolding Equilibrium of the Trp-Cage Protein
Jiri Cerny et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Density functionals with broad applicability in chemistry
Yan Zhao et al.
ACCOUNTS OF CHEMICAL RESEARCH (2008)
Potential-energy and free-energy surfaces of glycyl-phenylalanyl-alanine (GFA) tripeptide: Experiment and theory
Haydee Valdes et al.
CHEMISTRY-A EUROPEAN JOURNAL (2008)
Highly accurate CCSD(T) and DFT-SAPT stabilization energies of H-bonded and stacked structures of the uracil dimer
Michal Pitonak et al.
CHEMPHYSCHEM (2008)
B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals
Bartolomeo Civalleri et al.
CRYSTENGCOMM (2008)
Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energy
Tait Takatani et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Assessment of Density Functionals for Intramolecular Dispersion-Rich Interactions
Tania van Mourik
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
Yan Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Investigations into the nature of halogen bonding including symmetry adapted perturbation theory analyses
Kevin E. Riley et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Evaluation of the intramolecular basis set superposition error in the calculations of larger molecules:: [n]Helicenes and Phe-Gly-Phe tripeptide
Haydee Valdes et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)
Application of the PM6 method to modeling the solid state
James J. P. Stewart
JOURNAL OF MOLECULAR MODELING (2008)
Double-Helical → Ladder Structural Transition in the B-DNA is Induced by a Loss of Dispersion Energy
Jiri Cerny et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
IR/UV spectra and quantum chemical calculations of Trp-Ser: Stacking interactions between backbone and indole side-chain
Thomas Haeber et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions
Oliver Marchetti et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Substituent effects in parallel-displaced pi-pi interactions
Stephen A. Arnstein et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Comparison of ab initio and DFT electronic structure methods for peptides containing an aromatic ring: Effect of dispersion and BSSE
Ashley E. Shields et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Performance of spin-component-scaled Moller-Plesset theory (SCS-MP2) for potential energy curves of noncovalent interactions
Tait Takatani et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
James J. P. Stewart
JOURNAL OF MOLECULAR MODELING (2007)
Basis set limit coupled cluster study of h-bonded systems and assessment of more approximate methods
A. Daniel Boese et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Frozen core and effective core potentials in symmetry-adapted perturbation theory
Konrad Patkowski et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
High accuracy benchmark calculations on the benzene dimer potential energy surface
Tomasz Janowski et al.
CHEMICAL PHYSICS LETTERS (2007)
The origin of deficiency of the supermolecule second-order Moller-Plesset approach for evaluating interaction energies
Slawomir M. Cybulski et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Signature of the conformational preferences of small peptides: a theoretical investigation
Nada Doslic et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Weakly bonded complexes of aliphatic and aromatic carbon compounds described with dispersion corrected density functional theory
Enrico Tapavicza et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Assessment of the MP2 method, along with several basis sets, for the computation of interaction energies of biologically relevant hydrogen bonded and dispersion bound complexes
Kevin E. Riley et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability
Tobias Schwabe et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
Insufficient description of dispersion in B3LYP and large basis set superposition errors in MP2 calculations can hide peptide conformers
Leo F. Holroyd et al.
CHEMICAL PHYSICS LETTERS (2007)
Is spin-component scaled second-order moller-plesset perturbation theory an appropriate method for the study of noncovalent interactions in molecules?
Jens Antony et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Three-body symmetry-adapted perturbation theory based on Kohn-Sham description of the monomers
Rafal Podeszwa et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Resolution of identity density functional theory augmented with an empirical dispersion term (RI-DFT-D):: A promising tool for studying isolated small peptides
Jiri Cerny et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
An overview of halogen bonding
Peter Politzer et al.
JOURNAL OF MOLECULAR MODELING (2007)
Density functional theory augmented with an empirical dispersion term.: Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations
Petr Jurecka et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
The structure of the gas-phase tyrosine-glycine-glycine tripeptide
D. Toroz et al.
MOLECULAR PHYSICS (2007)
Optimized spin-component scaled second-order Moller-Plesset perturbation theory for intermolecular interaction energies
Robert A. Distasio et al.
MOLECULAR PHYSICS (2007)
How accurate is the density functional theory combined with symmetry-adapted perturbation theory approach for CH-pi and pi-pi interactions? A comparison to supermolecular calculations for the acetylene-benzene dimer
Adem Tekin et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
Performance of the DFT-D method, paired with the PCM implicit solvation model, for the computation of interaction energies of solvated complexes of biological interest
Kevin E. Riley et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
On the nature of DNA-duplex stability
Jan Rezac et al.
CHEMISTRY-A EUROPEAN JOURNAL (2007)
Density functionals for noncovalent interaction energies of biological importance
Yan Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Spin-component scaling methods for weak and stacking interactions
J. Grant Hill et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Intermolecular interactions of nitrobenzene-benzene complex and nitrobenzene dimer: Significant stabilization of slipped-parallel orientation by dispersion interaction
Seiji Tsuzuki et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Aliphatic C-H/π interactions:: Methane-benzene, methane-phenol, and methane-indole complexes
Ashley L. Ringer et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
High-accuracy quantum mechanical studies of π-π interactions in benzene dimers
Mutasem Omar Sinnokrot et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Potential energy surface for the benzene dimer and perturbational analysis of π-π interactions
Rafal Podeszwa et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Role of solvation in the energy stabilization inside the hydrophobic core of the protein rubredoxin
Kevin E. Riley et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
The effect of multiple substituents on sandwich and T-Shaped π-π interactions
Ashley L. Ringer et al.
CHEMISTRY-A EUROPEAN JOURNAL (2006)
Magnitude and physical origin of intermolecular interactions of aromatic molecules: Recent progress of computational studies
S Tsuzuki et al.
CURRENT ORGANIC CHEMISTRY (2006)
Structure of isolated tryptophyl-glycine dipeptide and tryptophyl-glycyl-glycine tripeptide:: Ab initio SCC-DFTB-D molecular dynamics simulations and high-level correlated ab initio quantum chemical calculations
H Valdés et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Estimated MP2 and CCSD(T) interaction energies of n-alkane dimers at the basis set limit:: Comparison of the methods of Helgaker et al. and Feller
S Tsuzuki et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Molecular conformations and relative stabilities can be as demanding of the electronic structure method as intermolecular calculations
T van Mourik et al.
JOURNAL OF PHYSICAL CHEMISTRY A (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)
Structure and IR spectrum of phenylalanyl-glycyl-glycine tripetide in the gas-phase:: IR/UV experiments, ab initio quantum chemical calculations, and molecular dynamic Simulations
D Reha et al.
CHEMISTRY-A EUROPEAN JOURNAL (2005)
Scaled opposite spin second order Moller-Plesset theory with improved physical description of long-range dispersion interactions
RC Lochan et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Benchmark databases for nonbonded interactions and their use to test density functional theory
Y Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)
Effect of solvent upon CH•••O hydrogen bonds with implications for protein folding
S Scheiner et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
Unexpectedly strong energy stabilization inside the hydrophobic core of small protein rubredoxin mediated by aromatic residues:: Correlated ab initio quantum chemical calculations
J Vondrásek et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Estimates of the ab initio limit for sulfur-π interactions:: The H2S-benzene dimer
TP Tauer et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Accurate description of van der Waals complexes by density functional theory including empirical corrections
S Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Halogen bonds in biological molecules
P Auffinger et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2004)
Scaled opposite-spin second order Moller-Plesset correlation energy: An economical electronic structure method
YS Jung et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Highly accurate coupled cluster potential energy curves for the benzene dimer: Sandwich, T-shaped, and parallel-displaced configurations
MO Sinnokrot et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Substituent effects in π-π interactions:: Sandwich and T-shaped configurations
MO Sinnokrot et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
True stabilization energies for the optimal planar hydrogen-bonded and stacked structures of guanine•••cytosine, adenine•••thymine, and their 9-and 1-methyl derivatives:: Complete basis set calculations at the MP2 and CCSD(T) levels and comparison with experiment
P Jurecka et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (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)
Linear scaling local coupled cluster theory with density fitting. Part I: 4-external integrals
M Schutz et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2003)
Estimates of the ab initio limit for π-π interactions:: The benzene dimer
MO Sinnokrot et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)
Intermolecular forces from asymptotically corrected density functional description of monomers
AJ Misquitta et al.
CHEMICAL PHYSICS LETTERS (2002)
High level ab initio calculations of intermolecular interaction of propane dimer: Orientation dependence of interaction energy
S Tsuzuki et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Comment on Using Kohn-Sham orbitals in symmetry-adapted perturbation theory to investigate intermolecular interactions
G Jansen et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment
M Elstner et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
分享论文
