Accelerating MP2C dispersion corrections for dimers and molecular crystals

Accidental Degeneracy in Crystalline Aspirin: New Insights from High-Level ab Initio Calculations

(2012) Shuhao Wen et al.   CRYSTAL GROWTH & DESIGN

The embedded many-body expansion for energetics of molecular crystals

(2012) P. J. Bygrave et al.   JOURNAL OF CHEMICAL PHYSICS

A generalized many-body expansion and a unified view of fragment-based methods in electronic structure theory

(2012) Ryan M. Richard et al.   JOURNAL OF CHEMICAL PHYSICS

Many-Overlapping-Body (MOB) Expansion: A Generalized Many Body Expansion for Nondisjoint Monomers in Molecular Fragmentation Calculations of Covalent Molecules

(2012) Nicholas J. Mayhall et al.   Journal of Chemical Theory and Computation

Crystal Polymorphism in Oxalyl Dihydrazide: Is Empirical DFT-D Accurate Enough?

(2012) Shuhao Wen et al.   Journal of Chemical Theory and Computation

Accuracy of Several Wave Function and Density Functional Theory Methods for Description of Noncovalent Interaction of Saturated and Unsaturated Hydrocarbon Dimers

(2012) Jaroslav Granatier et al.   Journal of Chemical Theory and Computation

Adsorption of a water molecule on the MgO(100) surface as described by cluster and slab models

(2012) Ozan Karalti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Practical quantum mechanics-based fragment methods for predicting molecular crystal properties

(2012) Shuhao Wen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

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

Dispersion-Weighted Explicitly Correlated Coupled-Cluster Theory [DW-CCSD(T**)-F12]

(2011) Michael S. Marshall et al.   Journal of Chemical Theory and Computation

Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization

(2011) Shuhao Wen et al.   Journal of Chemical Theory and Computation

Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries

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

Accurate Interaction Energies for Problematic Dispersion-Bound Complexes: Homogeneous Dimers of NCCN, P2, and PCCP

(2011) Edward G. Hohenstein et al.   Journal of Chemical Theory and Computation

Evaluation of Theoretical Approaches for Describing the Interaction of Water with Linear Acenes

(2011) Glen R. Jenness et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

(2010) Kevin E. Riley et al.   CHEMICAL REVIEWS

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

(2010) Tait Takatani 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

Predicting Organic Crystal Lattice Energies with Chemical Accuracy

(2010) Gregory J. O. Beran et al.   Journal of Physical Chemistry Letters

Comparison of the incremental and hierarchical methods for crystalline neon

(2010) S J Nolan et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Spin-component scaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactions

(2010) Michal Pitoňák 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

Convergence of the Møller-Plesset perturbation series for the fcc lattices of neon and argon

(2010) Peter Schwerdtfeger et al.   PHYSICAL REVIEW B

Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data

(2009) Michal Pitoňák et al.   CHEMPHYSCHEM

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

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

Dispersion-corrected Mo̸ller–Plesset second-order perturbation theory

(2009) Alexandre Tkatchenko et al.   JOURNAL OF CHEMICAL PHYSICS

Non-Covalent Interactions with Dual-Basis Methods: Pairings for Augmented Basis Sets

(2009) Ryan P. Steele et al.   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

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

Accurate Calculations of Intermolecular Interaction Energies Using Explicitly Correlated Coupled Cluster Wave Functions and a Dispersion-Weighted MP2 Method†

(2009) Oliver Marchetti et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energy

(2008) Tait Takatani 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

Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs

(2008) Panagiotis G. Karamertzanis et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initioinvestigation of intermolecular interactions in solid benzene

(2008) O. Bludský et al.   PHYSICAL REVIEW B

Ground-State Properties of Crystalline Ice from Periodic Hartree-Fock Calculations and a Coupled-Cluster-Based Many-Body Decomposition of the Correlation Energy

(2008) Andreas Hermann et al.   PHYSICAL REVIEW LETTERS