Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit
about
The Nature of Activated Non-classical Hydrogen Bonds: A Case Study on Acetylcholinesterase-Ligand ComplexesEnergy decomposition analysis of cation-π, metal ion-lone pair, hydrogen bonded, charge-assisted hydrogen bonded, and π-π interactions.General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field.Non-covalent interactions in anisole-(CO2)n (n = 1, 2) complexes.Estimating and modeling charge transfer from the SAPT induction energy.Quantum Mechanical Calculation of Noncovalent Interactions: A Large-Scale Evaluation of PMx, DFT, and SAPT Approaches.S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures.Does DFT-SAPT method provide spectroscopic accuracy?Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals.High temperature reaction kinetics of CN(v = 0) with C2H4 and C2H6 and vibrational relaxation of CN(v = 1) with Ar and He.An optimized charge penetration model for use with the AMOEBA force field.Benchmark CCSD-SAPT study of rare gas dimers with comparison to MP-SAPT and DFT-SAPT.Noncovalent interactions between cisplatin and graphene prototypes.Dissecting the concave-convex π-π interaction in corannulene and sumanene dimers: SAPT(DFT) analysis and performance of DFT dispersion-corrected methods.Prediction of cyclohexane-water distribution coefficient for SAMPL5 drug-like compounds with the QMPFF3 and ARROW polarizable force fields.The role of the σ-holes in stability of non-bonded chalcogenidebenzene interactions: the ground and excited states.A theoretical study of complexes formed between cations and curved aromatic systems: electrostatics does not always control cation-π interaction.Linear-scaling symmetry-adapted perturbation theory with scaled dispersion.Interaction between ions and substituted buckybowls: a comprehensive computational study.Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study.Competition between halogen, dihalogen and hydrogen bonds in bromo- and iodomethanol dimersOn the origin of the substantial stabilisation of the electron-donor 1,3-dithiole-2-thione-4-carboxyclic acid⋯I2 and DABCO⋯I2 complexesThe calculation of intermolecular interaction energies
P2860
Q27703568-2A9F7B1F-0CEA-4B4D-8245-D1E9D1A41A3FQ30009250-2939CC2A-DDD3-486F-9B93-896244F5EE9BQ36060770-FA66E833-043C-44E9-8F4E-6A4C3520DBCEQ38616256-9048205E-A7A8-464E-9FE0-FA56EF0B290BQ38648156-7EDA4B3B-D2BD-41E6-8070-9961BC462727Q38732677-EE7C9F48-A765-48B1-9AB2-3B81F4F978AFQ39718353-1D0C722B-D75F-4732-9F6E-3502BB8ADE2CQ41436136-C8BBE510-066F-4E07-956C-747B90CE1BD5Q41452951-39F16DEF-BC98-4F55-A1AB-F30EA646D54CQ46266407-A0A25998-E102-46FB-B39B-51CD8F0C7276Q46838975-CD2C63A1-B0FD-45A3-BE21-AF4DEEE6A741Q47630980-84C2959F-04C4-435C-A7E6-DDC87F330860Q47917841-09FD9BE5-F89C-4E8D-A72C-F353A639BF51Q48050582-0901D58D-5410-4DCA-A410-54DDA699297AQ48054774-5DFAB61B-BA4C-4B0E-A1C8-75636F87E821Q50074356-2C301116-F633-488B-91AD-FFF7A5D15681Q51065148-E93A85AC-312D-4853-AC93-CEFBC72198F0Q51135103-72797CF9-8897-4CCB-AB1E-FBF7DE781E5CQ53965810-01AFFBA2-9E45-4D15-AC0F-E2E5CFE0FE0FQ55417828-3846B403-6196-4E09-BBE0-32A061CCDA09Q58176659-CA885EA5-55B7-4BB5-93A0-19836D10C649Q58444964-6F04C0CE-96C2-4A7E-9E95-4F114F8F2EFCQ58445158-19EA274B-9FDB-4F86-B538-7B673C61DE5C
P2860
Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit
description
article
@en
im März 2011 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в березні 2011
@uk
name
Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit
@en
Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit
@nl
type
label
Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit
@en
Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit
@nl
prefLabel
Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit
@en
Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit
@nl
P356
P1476
Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit
@en
P304
P356
10.1021/CT200005P
P577
2011-03-08T00:00:00Z