4.7 Article

Intermolecular symmetry-adapted perturbation theory study of large organic complexes

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies

Trent M. Parker et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems

Alberto Ambrosetti et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)

Review Chemistry, Multidisciplinary

Symmetry-adapted perturbation theory based on density functional theory for noncovalent interactions

Georg Jansen

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)

Article Chemistry, Physical

Linear-scaling symmetry-adapted perturbation theory with scaled dispersion

Simon A. Maurer et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

Assessment of a Nonlocal Correction Scheme to Semilocal Density Functional Theory Methods

Andreas Hesselmann

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Physical

Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes

Tobias Risthaus et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Physical

Cation-π Interactions: Accurate Intermolecular Potential from Symmetry-Adapted Perturbation Theory

Kay Ansorg et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2013)

Review Chemistry, Multidisciplinary

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

Mark S. Gordon et al.

CHEMICAL REVIEWS (2012)

Article Chemistry, Multidisciplinary

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

Stefan Grimme

CHEMISTRY-A EUROPEAN JOURNAL (2012)

Article Chemistry, Physical

Carbon Nanotube Container: Complexes of C50H10 with Small Molecules

Helena Dodziuk et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Article Chemistry, Physical

First-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body Effects

Alexandre Tkatchenko et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Article Chemistry, Physical

How Many Ligands Can Be Bound by Magnesium-Porphyrin? A Symmetry-Adapted Perturbation Theory Study

Dorota Rutkowska-Zbik et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Article Chemistry, Physical

Theoretical Study of Dissolved Gas at a Hydrophobic Interface

Di Zhou et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2012)

Article Physics, Multidisciplinary

Van der Waals Coefficients for Nanostructures: Fullerenes Defy Conventional Wisdom

Adrienn Ruzsinszky et al.

PHYSICAL REVIEW LETTERS (2012)

Article Chemistry, Physical

Intermolecular exchange-induction energies without overlap expansion

Rainer Schaeffer et al.

THEORETICAL CHEMISTRY ACCOUNTS (2012)

Review Chemistry, Multidisciplinary

Symmetry-adapted perturbation theory of intermolecular forces

Krzysztof Szalewicz

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Review Chemistry, Multidisciplinary

Molpro: a general-purpose quantum chemistry program package

Hans-Joachim Werner et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Article Chemistry, Physical

First principles potential for the acetylene dimer and refinement by fitting to experiments

Claude Leforestier et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit

Jan Rezac et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Physical

A Parameter-Free Density Functional That Works for Noncovalent Interactions

Henk Eshuis et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)

Article Chemistry, Multidisciplinary

Origin of the Surprising Enhancement of Electrostatic Energies by Electron-Donating Substituents in Substituted Sandwich Benzene Dimers

Edward G. Hohenstein et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)

Article Chemistry, Physical

Basis set consistent revision of the S22 test set of noncovalent interaction energies

Tait Takatani et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

Interactions of graphene sheets deduced from properties of polycyclic aromatic hydrocarbons

Rafal Podeszwa

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

Density fitting of intramonomer correlation effects in symmetry-adapted perturbation theory

Edward G. Hohenstein et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory

Michal Pitonak et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Article Chemistry, Physical

Vibration-rotation-tunneling states of the benzene dimer: an ab initio study

Ad van der Avoird et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)

Review Chemistry, Physical

Symmetry-Adapted Perturbation Theory Applied to Endohedral Fullerene Complexes: A Stability Study of H2@C60 and 2H2@C60

Tatiana Korona et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

Article Chemistry, Physical

Dispersion energy from density-fitted density susceptibilities of singles and doubles coupled cluster theory

Tatiana Korona et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Multidisciplinary

Stacking energies for average B-DNA structures from the combined density functional theory and symmetry-adapted perturbation theory approach

Annamaria Fiethen et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)

Article Physics, Multidisciplinary

Predicting structure of molecular crystals from first principles

Rafal Podeszwa et al.

PHYSICAL REVIEW LETTERS (2008)

Article Chemistry, Multidisciplinary

Hartree-Fock exchange fitting basis sets for H to Rn

Florian Weigend

JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)

Article Chemistry, Physical

The origin of deficiency of the supermolecule second-order Moller-Plesset approach for evaluating interaction energies

Slawomir M. Cybulski et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Numerically stable optimized effective potential method with balanced Gaussian basis sets

Andreas Hesselmann et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Third-order interactions in symmetry-adapted perturbation theory

Konrad Patkowski et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

Potential energy surface for the benzene dimer and perturbational analysis of π-π interactions

Rafal Podeszwa et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2006)

Article Chemistry, Physical

A simple effective potential for exchange

Axel D. Becke et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

Density-fitting method in symmetry-adapted perturbation theory based on Kohn-Sham description of monomers

R Podeszwa et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)

Article Chemistry, Physical

Efficient exact exchange approximations in density-functional theory

A Hesselmann et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Physical

Intermolecular electrostatic energies using density fitting

GA Cisneros et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Physical

New CO-CO interaction potential tested by rovibrational calculations

GWM Vissers et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Multidisciplinary

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

S Grimme

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)

Article Chemistry, Physical

Gaussian basis sets of quadruple zeta valence quality for atoms H-Kr

F Weigend et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Physics, Multidisciplinary

Dispersion energy from density-functional theory description of monomers

AJ Misquitta et al.

PHYSICAL REVIEW LETTERS (2003)

Article Chemistry, Physical

Intermolecular dispersion energies from time-dependent density functional theory

A Hesselmann et al.

CHEMICAL PHYSICS LETTERS (2003)

Article Chemistry, Physical

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

T van Mourik et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

Article Chemistry, Physical

First-order intermolecular interaction energies from Kohn-Sham orbitals

A Hesselmann et al.

CHEMICAL PHYSICS LETTERS (2002)

Article Chemistry, Physical

Intermolecular forces from asymptotically corrected density functional description of monomers

AJ Misquitta et al.

CHEMICAL PHYSICS LETTERS (2002)

Article Chemistry, Physical

Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations

F Weigend et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

Article Engineering, Chemical

Fast solvent screening via quantum chemistry: COSMO-RS approach

F Eckert et al.

AICHE JOURNAL (2002)

Article Chemistry, Physical

Empirical correction to density functional theory for van der Waals interactions

Q Wu et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

Article Chemistry, Physical

Towards extending the applicability of density functional theory to weakly bound systems

X Wu et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

Article Chemistry, Physical

Efficient localized Hartree-Fock methods as effective exact-exchange Kohn-Sham methods for molecules

F Della Sala et al.

JOURNAL OF CHEMICAL PHYSICS (2001)