Intermolecular symmetry-adapted perturbation theory study of large organic complexes

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

(2014) Trent M. Parker et al.   JOURNAL OF CHEMICAL PHYSICS

Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals

(2014) Ka Un Lao et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2014) Alberto Ambrosetti et al.   Journal of Physical Chemistry Letters

Linear-scaling symmetry-adapted perturbation theory with scaled dispersion

(2013) Simon A. Maurer et al.   JOURNAL OF CHEMICAL PHYSICS

An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method

(2013) Ka Un Lao et al.   JOURNAL OF CHEMICAL PHYSICS

On the Short-Range Behavior of Correlated Pair Functions from the Adiabatic-Connection Fluctuation–Dissipation Theorem of Density-Functional Theory

(2013) Andreas Heßelmann et al.   Journal of Chemical Theory and Computation

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

(2013) Tobias Risthaus et al.   Journal of Chemical Theory and Computation

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

(2013) Kay Ansorg et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Single-determinant-based symmetry-adapted perturbation theory without single-exchange approximation

(2013) Rainer Schäffer et al.   MOLECULAR PHYSICS

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

(2013) Georg Jansen   Wiley Interdisciplinary Reviews-Computational Molecular Science

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

(2012) Stefan Grimme   CHEMISTRY-A EUROPEAN JOURNAL

Carbon Nanotube Container: Complexes of C50H10 with Small Molecules

(2012) Helena Dodziuk et al.   Journal of Chemical Theory and Computation

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

(2012) Alexandre Tkatchenko et al.   Journal of Chemical Theory and Computation

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

(2012) Dorota Rutkowska-Zbik et al.   Journal of Chemical Theory and Computation

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

(2012) Andreas Heßelmann   Journal of Chemical Theory and Computation

Theoretical Study of Dissolved Gas at a Hydrophobic Interface

(2012) Di Zhou et al.   Journal of Physical Chemistry C

A coupled cluster treatment of intramonomer electron correlation within symmetry-adapted perturbation theory: benchmark calculations and a comparison with a density-functional theory description

(2012) Tatiana Korona   MOLECULAR PHYSICS

Random-phase-approximation correlation method including exchange interactions

(2012) Andreas Heßelmann   PHYSICAL REVIEW A

Van der Waals Coefficients for Nanostructures: Fullerenes Defy Conventional Wisdom

(2012) Adrienn Ruzsinszky et al.   PHYSICAL REVIEW LETTERS

Intermolecular exchange-induction energies without overlap expansion

(2012) Rainer Schäffer et al.   THEORETICAL CHEMISTRY ACCOUNTS

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

(2011) Mark S. Gordon et al.   CHEMICAL REVIEWS

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

(2011) Claude Leforestier et al.   JOURNAL OF CHEMICAL PHYSICS

Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: Investigating the fundamental forces of DNA-intercalator interactions

(2011) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Comparison of Intermolecular Interaction Energies from SAPT and DFT Including Empirical Dispersion Contributions

(2011) Andreas Hesselmann   JOURNAL OF PHYSICAL CHEMISTRY A

A Parameter-Free Density Functional That Works for Noncovalent Interactions

(2011) Henk Eshuis et al.   Journal of Physical Chemistry Letters

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

(2011) Edward G. Hohenstein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Symmetry-adapted perturbation theory of intermolecular forces

(2011) Krzysztof Szalewicz   Wiley Interdisciplinary Reviews-Computational Molecular Science

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

(2010) Tait Takatani et al.   JOURNAL OF CHEMICAL PHYSICS

Interactions of graphene sheets deduced from properties of polycyclic aromatic hydrocarbons

(2010) Rafał Podeszwa   JOURNAL OF CHEMICAL PHYSICS

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

(2010) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set

(2010) Lucie Gráfová et al.   Journal of Chemical Theory and Computation

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2010) Lars Goerigk et al.   Journal of Chemical Theory and Computation

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

(2010) Ad van der Avoird et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Benchmark calculations of water–acene interaction energies: Extrapolation to the water–graphene limit and assessment of dispersion–corrected DFT methods

(2010) Glen R. Jenness et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Large-scale compensation of errors in pairwise-additive empirical force fields: comparison of AMBER intermolecular terms with rigorous DFT-SAPT calculations

(2010) Marie Zgarbová et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the accuracy of DFT-SAPT, MP2, SCS-MP2, MP2C, and DFT+Disp methods for the interaction energies of endohedral complexes of the C60fullerene with a rare gas atom

(2010) Andreas Hesselmann et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Symmetry-Adapted Perturbation Theory Applied to Endohedral Fullerene Complexes: A Stability Study of H2@C60and 2H2@C60

(2009) Tatiana Korona et al.   Journal of Chemical Theory and Computation

Exchange-Dispersion Energy: A Formulation in Terms of Monomer Properties and Coupled Cluster Treatment of Intramonomer Correlation

(2009) Tatiana Korona   Journal of Chemical Theory and Computation

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

(2009) Michal Pitoňák et al.   Journal of Chemical Theory and Computation

DF-DFT-SAPT Investigation of the Interaction of a Water Molecule to Coronene and Dodecabenzocoronene: Implications for the Water−Graphite Interaction

(2009) Glen R. Jenness et al.   Journal of Physical Chemistry C

Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples

(2008) Jan Řezáč et al.   COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS

First-order exchange energy of intermolecular interactions from coupled cluster density matrices and their cumulants

(2008) Tatiana Korona   JOURNAL OF CHEMICAL PHYSICS

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

(2008) Tatiana Korona et al.   JOURNAL OF CHEMICAL PHYSICS

Improved supermolecular second order Møller–Plesset intermolecular interaction energies using time-dependent density functional response theory

(2008) Andreas Heßelmann   JOURNAL OF CHEMICAL PHYSICS

Stacking Energies for Average B-DNA Structures from the Combined Density Functional Theory and Symmetry-Adapted Perturbation Theory Approach

(2008) Annamaria Fiethen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Second-order exchange-induction energy of intermolecular interactions from coupled cluster density matrices and their cumulants

(2008) Tatiana Korona   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Predicting Structure of Molecular Crystals from First Principles

(2008) Rafał Podeszwa et al.   PHYSICAL REVIEW LETTERS