Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies.
about
Improved parameterization of interatomic potentials for rare gas dimers with density-based energy decomposition analysis.Directional Dependence of Hydrogen Bonds: a Density-based Energy Decomposition Analysis and Its Implications on Force Field DevelopmentNumerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions.Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theoryPerspective: Quantum mechanical methods in biochemistry and biophysics.Estimating and modeling charge transfer from the SAPT induction energy.On the role of charge transfer in halogen bonding.Charge-transfer and the hydrogen bond: spectroscopic and structural implications from electronic structure calculations.Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals.A partition function-based weighting scheme in force field parameter development using ab initio calculation results in global configurational space.Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: theory and applications to intermolecular interactions involving radicals.Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies.Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations.Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations.Density functional theory embedding for correlated wavefunctions: improved methods for open-shell systems and transition metal complexes.Polarization contributions to intermolecular interactions revisited with fragment electric-field response functions.Energy decomposition analysis in an adiabatic picture.Examination of the hydrogen-bonding networks in small water clusters (n = 2-5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis.Useful lower limits to polarization contributions to intermolecular interactions using a minimal basis of localized orthogonal orbitals: theory and analysis of the water dimer.Steric charge.On Atoms-in-Molecules Energies from Kohn-Sham Calculations.Perspective: Found in translation: Quantum chemical tools for grasping non-covalent interactions.Adjacent Lone Pair (ALP) Effect: A Computational Approach for Its Origin.Direct computation of parameters for accurate polarizable force fields.ACKS2: atom-condensed Kohn-Sham DFT approximated to second order.Open-shell pair interaction energy decomposition analysis (PIEDA): formulation and application to the hydrogen abstraction in tripeptides.Density-fitted open-shell symmetry-adapted perturbation theory and application to π-stacking in benzene dimer cation and ionized DNA base pair steps.Using the general-purpose reactivity indicator: challenging examples.Free energy decomposition analysis of bonding and nonbonding interactions in solution.Study of clathrate hydrates via equilibrium molecular-dynamics simulation employing polarisable and non-polarisable, rigid and flexible water models.Molecular binding energies from partition density functional theory.DFT-steric-based energy decomposition analysis of intermolecular interactions
P2860
Q33722335-ADC51945-320A-4747-8321-A081E9548A88Q35676610-985AE119-34CA-4E0E-8C72-E2C60B3954F0Q35906422-5B8D92FD-6511-4908-BB3F-2B3DE3E8B48BQ37037306-3E5A5DBB-1891-42B4-87A4-1435906C21B7Q37341806-E53DA83B-6EDE-425B-9F90-B1DAA74D7B05Q38648156-9EA79C51-5D82-4056-80AC-68FE06C34325Q39120724-35A45715-FAC7-48A3-8087-5A65C38355CCQ43786120-9DCDF760-4692-4588-AA2D-D69C1FA74664Q45164421-2FC56755-F643-4535-B1D7-2E83D6F39E92Q45225501-E41E4ADC-BE04-4C73-B625-D1D6E0858538Q45722173-333F56AF-522C-456C-A379-72CBD18C0902Q45968855-0C9107B1-0944-4E40-AB99-59F9060C69CEQ45972037-A2D9A580-904C-43B0-BEFD-92EA98D502F0Q46000534-C7DC92B0-5BA5-4F9F-AE36-A57818D7E658Q46079585-E28B4E86-68A9-46AE-8D98-5BCBBD2ACD40Q46220400-C26D10DF-30B5-4673-B5DD-F9719A65C374Q46368146-4A0B549A-9DAC-4392-94A1-21AAC9129EF2Q46591259-7A605B93-5C1F-4ABD-BA48-838A8C10B48CQ46782164-0FFE6507-ACC8-41C0-867A-5A224E5D115FQ47201782-BF346A3A-582F-458A-AFA3-F3F6B3349B6CQ47778581-D5F311F5-18B8-4A74-AA23-88CDAB1DF9E9Q48042223-54BF1FFB-59EF-4EE1-BE88-D8BDBFCAE1F9Q48042985-96AD0F22-864B-4D8B-B77B-BC3C02501BCFQ49035189-2F8CEA1C-D01A-4E82-9503-ED0A4BAE4A96Q49134445-B948538D-CFE7-4055-850D-9D1CAC8893A4Q50483414-A731B0C8-E8F5-4962-A2ED-27C10D7732CCQ50560286-E2FA0DBA-F0C1-467A-B4FD-347C08F5FA03Q50711481-DFFC91F0-ECA3-4B62-B0CE-DF6D97E2A6B4Q51340426-C05B19D8-A948-4FB4-8CA7-264373B59A37Q51350593-B6B86372-9D38-4D58-9D20-55DE0AFE0FAEQ54385698-597E9488-A2E7-4013-82CD-A315645B6A30Q58736674-60AAC072-35F2-4510-B199-407A2ABEE61A
P2860
Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies.
description
2009 nî lūn-bûn
@nan
2009年の論文
@ja
2009年学术文章
@wuu
2009年学术文章
@zh
2009年学术文章
@zh-cn
2009年学术文章
@zh-hans
2009年学术文章
@zh-my
2009年学术文章
@zh-sg
2009年學術文章
@yue
2009年學術文章
@zh-hant
name
Density-based energy decomposi ...... d intermediate state energies.
@en
Density-based energy decomposi ...... d intermediate state energies.
@nl
type
label
Density-based energy decomposi ...... d intermediate state energies.
@en
Density-based energy decomposi ...... d intermediate state energies.
@nl
prefLabel
Density-based energy decomposi ...... d intermediate state energies.
@en
Density-based energy decomposi ...... d intermediate state energies.
@nl
P2860
P356
P1476
Density-based energy decomposi ...... d intermediate state energies.
@en
P2093
Yingkai Zhang
P2860
P304
P356
10.1063/1.3253797
P407
P577
2009-10-01T00:00:00Z