Spatial assignment of symmetry adapted perturbation theory interaction energy components: The atomic SAPT partition
出版年份 2014 全文链接
标题
Spatial assignment of symmetry adapted perturbation theory interaction energy components: The atomic SAPT partition
作者
关键词
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出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 141, Issue 4, Pages 044115
出版商
AIP Publishing
发表日期
2014-07-26
DOI
10.1063/1.4889855
参考文献
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注意：仅列出部分参考文献，下载原文获取全部文献信息。- Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies
- (2014) Trent M. Parker et al. JOURNAL OF CHEMICAL PHYSICS
- Pipek–Mezey Orbital Localization Using Various Partial Charge Estimates
- (2014) Susi Lehtola et al. Journal of Chemical Theory and Computation
- Tractability gains in symmetry-adapted perturbation theory including coupled double excitations: CCD+ST(CCD) dispersion with natural orbital truncations
- (2013) Robert M. Parrish et al. JOURNAL OF CHEMICAL PHYSICS
- An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method
- (2013) Ka Un Lao et al. JOURNAL OF CHEMICAL PHYSICS
- Accelerating MP2C dispersion corrections for dimers and molecular crystals
- (2013) Yuanhang Huang et al. JOURNAL OF CHEMICAL PHYSICS
- The Importance of Electron Correlation on Stacking Interaction of Adenine-Thymine Base-Pair Step in B-DNA: A Quantum Monte Carlo Study
- (2013) Kenta Hongo et al. Journal of Chemical Theory and Computation
- Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts
- (2013) Gerald Knizia Journal of Chemical Theory and Computation
- Exact Tensor Hypercontraction: A Universal Technique for the Resolution of Matrix Elements of Local Finite-RangeN-Body Potentials in Many-Body Quantum Problems
- (2013) Robert M. Parrish et al. PHYSICAL REVIEW LETTERS
- Real-Space Identification of Intermolecular Bonding with Atomic Force Microscopy
- (2013) J. Zhang et al. SCIENCE
- The conformational sensitivity of iterative stockholder partitioning schemes
- (2012) T. Verstraelen et al. CHEMICAL PHYSICS LETTERS
- Symmetry-adapted perturbation theory based on unrestricted Kohn-Sham orbitals for high-spin open-shell van der Waals complexes
- (2012) Michał Hapka et al. JOURNAL OF CHEMICAL PHYSICS
- An energy decomposition analysis for intermolecular interactions from an absolutely localized molecular orbital reference at the coupled-cluster singles and doubles level
- (2012) R. Julian Azar et al. JOURNAL OF CHEMICAL PHYSICS
- Tensor hypercontraction. II. Least-squares renormalization
- (2012) Robert M. Parrish et al. JOURNAL OF CHEMICAL PHYSICS
- Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Møller-Plesset perturbation theory
- (2012) Edward G. Hohenstein et al. JOURNAL OF CHEMICAL PHYSICS
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- (2012) Ida-Marie Høyvik et al. JOURNAL OF CHEMICAL PHYSICS
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- (2012) Trent M. Parker et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
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- (2012) Tatiana Korona MOLECULAR PHYSICS
- Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: Investigating the fundamental forces of DNA-intercalator interactions
- (2011) Edward G. Hohenstein et al. JOURNAL OF CHEMICAL PHYSICS
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- (2011) Leif D. Jacobson et al. JOURNAL OF CHEMICAL PHYSICS
- Accurate Interaction Energies for Problematic Dispersion-Bound Complexes: Homogeneous Dimers of NCCN, P2, and PCCP
- (2011) Edward G. Hohenstein et al. Journal of Chemical Theory and Computation
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- (2011) John C. Faver et al. Journal of Chemical Theory and Computation
- NCIPLOT: A Program for Plotting Noncovalent Interaction Regions
- (2011) Julia Contreras-García et al. Journal of Chemical Theory and Computation
- Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions
- (2011) Ewa Papajak et al. Journal of Chemical Theory and Computation
- Covalent bond orders and atomic anisotropies from iterated stockholder atoms
- (2011) Richard J. Wheatley et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Psi4: an open-source ab initio electronic structure program
- (2011) Justin M. Turney et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Symmetry-adapted perturbation theory of intermolecular forces
- (2011) Krzysztof Szalewicz Wiley Interdisciplinary Reviews-Computational Molecular Science
- On the applicability of LCAO-Xα methods to molecules containing transition metal atoms: The nickel atom and nickel hydride
- (2010) Brett I. Dunlap et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Density fitting of intramonomer correlation effects in symmetry-adapted perturbation theory
- (2010) Edward G. Hohenstein et al. JOURNAL OF CHEMICAL PHYSICS
- Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π-π interactions in linear acenes
- (2010) Edward G. Hohenstein et al. JOURNAL OF CHEMICAL PHYSICS
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- (2010) Michal Kolář et al. JOURNAL OF PHYSICAL CHEMISTRY B
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- (2010) Gregory J. O. Beran et al. Journal of Physical Chemistry Letters
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- (2010) Erin R. Johnson et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
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- (2010) J. Contreras-García et al. THEORETICAL CHEMISTRY ACCOUNTS
- Local electron correlation descriptions of the intermolecular stacking interactions between aromatic intercalators and nucleic acids
- (2009) J. Grant Hill et al. CHEMICAL PHYSICS LETTERS
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- (2009) Timothy C. Lillestolen et al. JOURNAL OF CHEMICAL PHYSICS
- Exchange-Dispersion Energy: A Formulation in Terms of Monomer Properties and Coupled Cluster Treatment of Intramonomer Correlation
- (2009) Tatiana Korona Journal of Chemical Theory and Computation
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- (2009) Michael S. Marshall et al. JOURNAL OF PHYSICAL CHEMISTRY A
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- (2009) Shen Li et al. JOURNAL OF PHYSICAL CHEMISTRY B
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- (2009) Daniel Svozil et al. JOURNAL OF PHYSICAL CHEMISTRY B
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- (2008) Timothy C. Lillestolen et al. CHEMICAL COMMUNICATIONS
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- (2008) Ashley L. Ringer et al. CHEMISTRY-A EUROPEAN JOURNAL
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- (2008) Michal Pitoňák et al. CHEMPHYSCHEM
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- (2008) Tatiana Korona JOURNAL OF CHEMICAL PHYSICS
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- (2008) Tatiana Korona et al. JOURNAL OF CHEMICAL PHYSICS
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- Stacking Interactions and the Twist of DNA
- (2007) Valentino R. Cooper et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
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