Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory

Breakdown of the Single-Exchange Approximation in Third-Order Symmetry-Adapted Perturbation Theory

(2012) Ka Un Lao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

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

An efficient, fragment-based electronic structure method for molecular systems: Self-consistent polarization with perturbative two-body exchange and dispersion

(2011) Leif D. Jacobson et al.   JOURNAL OF CHEMICAL PHYSICS

Time-Dependent Density-Functional Description of the1LaState in Polycyclic Aromatic Hydrocarbons: Charge-Transfer Character in Disguise?

(2011) Ryan M. Richard et al.   Journal of Chemical Theory and Computation

Wavefunction methods for noncovalent interactions

(2011) Edward G. Hohenstein et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

Tuned Range-Separated Hybrids in Density Functional Theory

(2010) Roi Baer et al.   Annual Review of Physical Chemistry

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

(2010) Tait Takatani et al.   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

Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π-π interactions in linear acenes

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

On the Interfragment Exchange in the X-Pol Method

(2010) Alessandro Cembran et al.   Journal of Chemical Theory and Computation

Intermolecular Interaction in Water Hexamer

(2010) Yiming Chen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16

(2010) Soohaeng Yoo et al.   Journal of Physical Chemistry Letters

Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields

(2009) Gregory J. O. Beran   JOURNAL OF CHEMICAL PHYSICS

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states

(2009) Mary A. Rohrdanz et al.   JOURNAL OF CHEMICAL PHYSICS

Spatially Homogeneous QM/MM for Systems of Interacting Molecules with on-the-Fly ab Initio Force-Field Parametrization

(2009) Ali Sebetci et al.   Journal of Chemical Theory and Computation

Explicit Polarization (X-Pol) Potential Using ab Initio Molecular Orbital Theory and Density Functional Theory†

(2009) Lingchun Song et al.   JOURNAL OF PHYSICAL CHEMISTRY A

CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures

(2009) Desiree M. Bates et al.   JOURNAL OF PHYSICAL CHEMISTRY A

An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H2S†

(2009) C. David Sherrill et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dispersion interactions in density-functional theory

(2009) Erin R. Johnson et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Empirically corrected DFT and semi-empirical methods for non-bonding interactions

(2009) Michael E. Foster et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First Principles Computation of Lattice Energies of Organic Solids: The Benzene Crystal

(2008) Ashley L. Ringer et al.   CHEMISTRY-A EUROPEAN JOURNAL

Symmetry-adapted perturbation theory utilizing density functional description of monomers for high-spin open-shell complexes

(2008) Piotr S. Żuchowski et al.   JOURNAL OF CHEMICAL PHYSICS

The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field

(2008) Wangshen Xie et al.   JOURNAL OF CHEMICAL PHYSICS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE