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

Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein−Ligand Complexes

(2011) John C. Faver et al.   Journal of Chemical Theory and Computation

Efficient evaluation of triple excitations in symmetry-adapted perturbation theory via second-order Møller–Plesset perturbation theory natural orbitals

(2010) Edward G. Hohenstein 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

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

Sequence-Dependent Configurational Entropy Change of DNA upon Intercalation

(2010) Michal Kolář et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Local electron correlation descriptions of the intermolecular stacking interactions between aromatic intercalators and nucleic acids

(2009) J. Grant Hill et al.   CHEMICAL PHYSICS LETTERS

Linear-scaling atomic orbital-based second-order Møller–Plesset perturbation theory by rigorous integral screening criteria

(2009) Bernd Doser et al.   JOURNAL OF CHEMICAL PHYSICS

Stacking Interactions and DNA Intercalation

(2009) Shen Li et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Crystal structure prediction for cyclotrimethylene trinitramine (RDX) from first principles

(2009) Rafal Podeszwa 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

Minimax approximation for the decomposition of energy denominators in Laplace-transformed Møller–Plesset perturbation theories

(2008) Akio Takatsuka et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient linear-scaling calculation of response properties: Density matrix-based Laplace-transformed coupled-perturbed self-consistent field theory

(2008) Matthias Beer et al.   JOURNAL OF CHEMICAL PHYSICS

Predicting Structure of Molecular Crystals from First Principles

(2008) Rafał Podeszwa et al.   PHYSICAL REVIEW LETTERS