The assessment and application of an approach to noncovalent interactions: the energy decomposition analysis (EDA) in combination with DFT of revised dispersion correction (DFT-D3) with Slater-type orbital (STO) basis set
出版年份 2012 全文链接
标题
The assessment and application of an approach to noncovalent interactions: the energy decomposition analysis (EDA) in combination with DFT of revised dispersion correction (DFT-D3) with Slater-type orbital (STO) basis set
作者
关键词
-
出版物
JOURNAL OF MOLECULAR MODELING
Volume 18, Issue 10, Pages 4577-4589
出版商
Springer Nature
发表日期
2012-05-28
DOI
10.1007/s00894-012-1425-0
参考文献
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。- Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals
- (2011) Lori A. Burns et al. JOURNAL OF CHEMICAL PHYSICS
- Benchmarking Semiempirical Methods for Thermochemistry, Kinetics, and Noncovalent Interactions: OMx Methods Are Almost As Accurate and Robust As DFT-GGA Methods for Organic Molecules
- (2011) Martin Korth et al. Journal of Chemical Theory and Computation
- Effect of the damping function in dispersion corrected density functional theory
- (2011) Stefan Grimme et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Comparison of Intermolecular Interaction Energies from SAPT and DFT Including Empirical Dispersion Contributions
- (2011) Andreas Hesselmann JOURNAL OF PHYSICAL CHEMISTRY A
- Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory
- (2011) Yirong Mo et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
- (2011) Lars Goerigk et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Symmetry-adapted perturbation theory of intermolecular forces
- (2011) Krzysztof Szalewicz Wiley Interdisciplinary Reviews-Computational Molecular Science
- Density functional theory with London dispersion corrections
- (2011) Stefan Grimme Wiley Interdisciplinary Reviews-Computational Molecular Science
- Energy decomposition analysis
- (2011) Moritz von Hopffgarten et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- The excited states of a porphine–quinone complex under an external electrostatic field calculated by TDDFT
- (2010) Pekka J. Aittala et al. CHEMICAL PHYSICS LETTERS
- Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
- (2010) Kevin E. Riley et al. CHEMICAL REVIEWS
- Basis set consistent revision of the S22 test set of noncovalent interaction energies
- (2010) Tait Takatani et al. JOURNAL OF CHEMICAL PHYSICS
- Density fitting of intramonomer correlation effects in symmetry-adapted perturbation theory
- (2010) Edward G. Hohenstein et al. JOURNAL OF CHEMICAL PHYSICS
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
- (2010) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- An Error and Efficiency Analysis of Approximations to Møller−Plesset Perturbation Theory
- (2010) Michael S. Marshall et al. Journal of Chemical Theory and Computation
- Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions
- (2010) Kanchana S. Thanthiriwatte et al. Journal of Chemical Theory and Computation
- Atomistic simulations of materials for optical chemical sensors: DFT-D calculations of molecular interactions between gas-phase analyte molecules and simple substrate models
- (2010) Andrey A. Safonov et al. JOURNAL OF MOLECULAR MODELING
- Spin-component scaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactions
- (2010) Michal Pitoňák et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Density Functional Theory Approach to Noncovalent Interactions via Monomer Polarization and Pauli Blockade
- (2010) Łukasz Rajchel et al. PHYSICAL REVIEW LETTERS
- Modulating Electronic Interactions between Closely Spaced Complementary π Surfaces with Different Outcomes: Regio- and Diastereomerically Pure Subphthalocyanine-C60Tris Adducts
- (2009) David González-Rodríguez et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Covalent Capture: Merging Covalent and Noncovalent Synthesis
- (2009) Leonard J. Prins et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Discrete Supramolecular Donor-Acceptor Complexes
- (2009) S. Shankara Gayathri et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- How molecules stick together in organic crystals: weak intermolecular interactions
- (2009) Jack D. Dunitz et al. CHEMICAL SOCIETY REVIEWS
- Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data
- (2009) Michal Pitoňák et al. CHEMPHYSCHEM
- Theoretical Insights into Dispersion and Hydrogen-Bonding Interactions in Biomolecular Systems
- (2009) Alexander Pavlov et al. CURRENT ORGANIC CHEMISTRY
- Energy decomposition analysis of covalent bonds and intermolecular interactions
- (2009) Peifeng Su et al. JOURNAL OF CHEMICAL PHYSICS
- A Combined Charge and Energy Decomposition Scheme for Bond Analysis
- (2009) Mariusz P. Mitoraj et al. Journal of Chemical Theory and Computation
- On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X−H···π): WFT and DFT Calculations
- (2009) Kevin E. Riley et al. Journal of Chemical Theory and Computation
- A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals
- (2009) Lars Goerigk et al. Journal of Chemical Theory and Computation
- Porphyrin dimers: A theoretical understanding of the impact of electronic coupling strength on the two-photon absorption properties
- (2009) Shino Ohira et al. JOURNAL OF MATERIALS CHEMISTRY
- Effects of Heteroatoms on Aromatic π−π Interactions: Benzene−Pyridine and Pyridine Dimer
- (2009) Edward G. Hohenstein et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Simple dimer containing dissociatively stable mono-imidazole ligated ferrohemes
- (2008) Qing-Zheng Yang et al. CHEMICAL COMMUNICATIONS
- Weighting non-covalent forces in the molecular recognition of C60. Relevance of concave–convex complementarity
- (2008) Emilio M. Pérez et al. CHEMICAL COMMUNICATIONS
- Curves ahead: molecular receptors for fullerenes based on concave–convex complementarity
- (2008) Emilio M. Pérez et al. CHEMICAL SOCIETY REVIEWS
- Two complementary molecular energy decomposition schemes: The Mayer and Ziegler–Rauk methods in comparison
- (2008) Sergei F. Vyboishchikov et al. JOURNAL OF CHEMICAL PHYSICS
- Fragment-Localized Kohn−Sham Orbitals via a Singles Configuration-Interaction Procedure and Application to Local Properties and Intermolecular Energy Decomposition Analysis†
- (2008) Peter Reinhardt et al. Journal of Chemical Theory and Computation
- Symmetry-Adapted Perturbation-Theory Interaction-Energy Decomposition for Hydrogen-Bonded and Stacking Structures
- (2008) Hubert Cybulski et al. Journal of Chemical Theory and Computation
- Calculation of One-Photon and Two-Photon Absorption Spectra of Porphyrins Using Time-Dependent Density Functional Theory
- (2008) Paul N. Day et al. Journal of Chemical Theory and Computation
- Implementation and Performance of DFT-D with Respect to Basis Set and Functional for Study of Dispersion Interactions in Nanoscale Aromatic Hydrocarbons
- (2008) Roberto Peverati et al. Journal of Chemical Theory and Computation
- Assessment of the Performance of the M05−2X and M06−2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules
- (2008) Edward G. Hohenstein et al. Journal of Chemical Theory and Computation
- Investigations into the Nature of Halogen Bonding Including Symmetry Adapted Perturbation Theory Analyses
- (2008) Kevin E. Riley et al. Journal of Chemical Theory and Computation
- Noncovalent interactions in supramolecular complexes: A study on corannulene and the double concave buckycatcher
- (2008) Bryan M. Wong JOURNAL OF COMPUTATIONAL CHEMISTRY
- Importance of the Basis Set for the Spin-State Energetics of Iron Complexes
- (2008) Mireia Güell et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Physical origins of interactions in dimers of polycyclic aromatic hydrocarbons
- (2008) Rafał Podeszwa et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started