Density-functional theory-symmetry-adapted intermolecular perturbation theory with density fitting: a new efficient method to study intermolecular interaction energies.
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The Nature of Activated Non-classical Hydrogen Bonds: A Case Study on Acetylcholinesterase-Ligand ComplexesQuantum chemical studies of nucleic acids: can we construct a bridge to the RNA structural biology and bioinformatics communities?Energy decomposition analysis of cation-π, metal ion-lone pair, hydrogen bonded, charge-assisted hydrogen bonded, and π-π interactions.Moment expansion of the linear density-density response function.Structure and electronic spectra of purine-methyl viologen charge transfer complexes.Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions.Solid-state structure of bromine azide.Molecular energies from an incremental fragmentation method.On the Stability of Cyclophane Derivates Using a Molecular Fragmentation Method.Factors that distort the heme structure in Heme-Nitric Oxide/OXygen-Binding (H-NOX) protein domains. A theoretical studyDensity functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules.Effects of local protein environment on the binding of diatomic molecules to heme in myoglobins. DFT and dispersion-corrected DFT studies.Intermolecular electrostatic energies using density fitting.Binding of O2 and NO to heme in heme-nitric oxide/oxygen-binding (H-NOX) proteins. A theoretical study.Perspective: Quantum mechanical methods in biochemistry and biophysics.Nature of noncovalent interactions in catenane supramolecular complexes: calibrating the MM3 force field with ab initio, DFT, and SAPT methodsEnergy decomposition analysis approaches and their evaluation on prototypical protein-drug interaction patterns.Computational chemistry for graphene-based energy applications: progress and challenges.Dispersion Interactions and the Stability of Amine Dimers.Post-Hartree-Fock studies of the He/Mg(0001) interaction: Anti-corrugation, screening, and pairwise additivity.Adsorption of Organic Molecules to van der Waals Materials: Comparison of Fluorographene and Fluorographite with Graphene and Graphite.Discrete variable representation in electronic structure theory: quadrature grids for least-squares tensor hypercontraction.Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory.S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures.GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics SimulationsDoes DFT-SAPT method provide spectroscopic accuracy?Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals.Choosing a density functional for modeling adsorptive hydrogen storage: reference quantum mechanical calculations and a comparison of dispersion-corrected density functionals.Theoretical study on the complexes of benzene with isoelectronic nitrogen-containing heterocyclesMolecular aniline clusters. I. The electronic ground state.Interactions of graphene sheets deduced from properties of polycyclic aromatic hydrocarbons.Experimental and computational study of the interplay between C-H/pi and anion-pi interactions.Accurate and fast treatment of large molecular systems: Assessment of CEPA and pCCSD within the local pair natural orbital approximation.Towards a spectroscopic and theoretical identification of the isolated building blocks of the benzene-acetylene cocrystal.Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds.The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole.The role of the ethynyl substituent on the π-π stacking affinity of benzene: a theoretical study.An energy decomposition analysis for second-order Møller-Plesset perturbation theory based on absolutely localized molecular orbitals.Orbital-based insights into parallel-displaced and twisted conformations in π-π interactions.Evaluating interaction energies of weakly bonded systems using the Buckingham-Hirshfeld method.
P2860
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P2860
Density-functional theory-symmetry-adapted intermolecular perturbation theory with density fitting: a new efficient method to study intermolecular interaction energies.
description
2005 nî lūn-bûn
@nan
2005年の論文
@ja
2005年学术文章
@wuu
2005年学术文章
@zh
2005年学术文章
@zh-cn
2005年学术文章
@zh-hans
2005年学术文章
@zh-my
2005年学术文章
@zh-sg
2005年學術文章
@yue
2005年學術文章
@zh-hant
name
Density-functional theory-symm ...... olecular interaction energies.
@en
Density-functional theory-symm ...... olecular interaction energies.
@nl
type
label
Density-functional theory-symm ...... olecular interaction energies.
@en
Density-functional theory-symm ...... olecular interaction energies.
@nl
prefLabel
Density-functional theory-symm ...... olecular interaction energies.
@en
Density-functional theory-symm ...... olecular interaction energies.
@nl
P2093
P2860
P356
P1476
Density-functional theory-symm ...... olecular interaction energies.
@en
P2093
P2860
P356
10.1063/1.1824898
P407
P577
2005-01-01T00:00:00Z