Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules (Q36742088)

16 August 2017

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title

Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules (English)

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density functional theory

16 August 2017

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Stefan Grimme

1

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16 August 2017

Jens Antony

series ordinal

2

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16 August 2017

Tobias Schwabe

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3

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16 August 2017

Christian Mück-Lichtenfeld

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4

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16 August 2017

language of work or name

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26 January 2007

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Organic and Biomolecular Chemistry

16 August 2017

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16 August 2017

5

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16 August 2017

741-758

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16 August 2017

5

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Interactions with aromatic rings in chemical and biological recognition

16 August 2017

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Aromatic clusters: a determinant of thermal stability of thermophilic proteins

21 January 2018

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Note on an Approximation Treatment for Many-Electron Systems

21 January 2018

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Molecular Electronic-Structure Theory

21 January 2018

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High-accuracy quantum mechanical studies of pi-pi interactions in benzene dimers

21 January 2018

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CH/? hydrogen bonds in crystals

21 January 2018

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Use of a 3D structure data base for understanding sequence-dependent conformational aspects of DNA.

21 January 2018

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Expanded sequence dependence of thermodynamic parameters improves prediction of RNA secondary structure

21 January 2018

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Thermodynamic parameters for DNA sequences with dangling ends

21 January 2018

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Weak intermolecular interactions calculated with diffusion Monte Carlo

21 January 2018

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Accurate ab initio binding energies of the benzene dimer.

21 January 2018

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21 January 2018

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Self-Consistent Equations Including Exchange and Correlation Effects

21 January 2018

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Accurate description of van der Waals complexes by density functional theory including empirical corrections

21 January 2018

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Semiempirical GGA-type density functional constructed with a long-range dispersion correction.

21 January 2018

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Simple and complex lattices of N-alkyl fatty acid amides on a highly oriented pyrolytic graphite surface

21 January 2018

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Van der Waals interactions in aromatic systems: structure and energetics of dimers and trimers of pyridine

21 January 2018

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Van der Waals complexes of polar aromatic molecules: unexpected structures for dimers of azulene.

21 January 2018

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Empirical force fields for biological macromolecules: overview and issues.

21 January 2018

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21 January 2018

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Critical examination of the supermolecule density functional theory calculations of intermolecular interactions

21 January 2018

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A critical note on density functional theory studies on rare-gas dimers

21 January 2018

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Inhomogeneous Electron Gas

21 January 2018

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Hybrid density functional theory for pi-stacking interactions: application to benzenes, pyridines, and DNA bases.

21 January 2018

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From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties

21 January 2018

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Exact exchange and Wilson-Levy correlation: a pragmatic device for studying complex weakly-bonded systems

21 January 2018

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Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

21 January 2018

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Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions

21 January 2018

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Semiempirical hybrid density functional with perturbative second-order correlation

21 January 2018

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Fluctuation-dissipation theorem density-functional theory

21 January 2018

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A density-functional study on pi-aromatic interaction: benzene dimer and naphthalene dimer.

21 January 2018

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Dispersion corrections to density functionals for water aromatic interactions

21 January 2018

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Weak hydrogen bridges: a systematic theoretical study on the nature and strength of C--H...F--C interactions

21 January 2018

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Comparative DFT Study of van der Waals Complexes: Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas Dimers

21 January 2018

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How well can new-generation density functional methods describe stacking interactions in biological systems?

21 January 2018

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Multicoefficient Extrapolated Density Functional Theory Studies of π···π Interactions: The Benzene Dimer

21 January 2018

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van der Waals interactions of polycyclic aromatic hydrocarbon dimers

21 January 2018

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Variational optimization of effective atom centered potentials for molecular properties

21 January 2018

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Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory

21 January 2018

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Coarse-grained interaction potentials for polyaromatic hydrocarbons.

21 January 2018

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Protonated isobutene in zeolites: tert-butyl cation or alkoxide?

21 January 2018

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Treating dispersion effects in extended systems by hybrid MP2:DFT calculations--protonation of isobutene in zeolite ferrierite.

21 January 2018

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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

21 January 2018

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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

21 January 2018

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Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

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Generalized Gradient Approximation Made Simple

21 January 2018

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Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

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Electronic structure calculations on workstation computers: The program system turbomole

21 January 2018

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Density-functional theory-symmetry-adapted intermolecular perturbation theory with density fitting: a new efficient method to study intermolecular interaction energies

21 January 2018

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Hydrogen bonds of RNA are stronger than those of DNA, but NMR monitors only presence of methyl substituent in uracil/thymine.

21 January 2018

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Substituent effects in pi-pi interactions: sandwich and T-shaped configurations.

21 January 2018

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Influence of the pi-pi interaction on the hydrogen bonding capacity of stacked DNA/RNA bases

21 January 2018

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The nature of .pi.-.pi. interactions

21 January 2018

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The strength of parallel-displaced arene-arene interactions in chloroform

21 January 2018

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COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

21 January 2018

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Origin of attraction and directionality of the pi/pi interaction: model chemistry calculations of benzene dimer interaction

21 January 2018

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Estimates of the ab initio limit for pi-pi interactions: the benzene dimer

21 January 2018

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Corannulene: A Preference forexo-Metal Binding. X-ray Structural Characterization of [Ru2(O2CCF3)2(CO)4·(η2-C20H10)2]

21 January 2018

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Supramolecular polymerization and gel formation of bis(merocyanine) dyes driven by dipolar aggregation

21 January 2018

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Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

21 January 2018

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Potentials of physical adsorption

21 January 2018

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Structure, Energetics, and Dynamics of the Nucleic Acid Base Pairs: NonempiricalAb InitioCalculations

21 January 2018

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Noncovalent Interactions: A Challenge for Experiment and Theory

21 January 2018

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Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods

21 January 2018

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Density functional theory and molecular clusters

21 January 2018

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Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment

21 January 2018

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Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs

21 January 2018

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21 January 2018

Identifiers

DOI

10.1039/B615319B

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16 August 2017

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