Understanding the many-body expansion for large systems. I. Precision considerations

Water 26-mers Drawn from Bulk Simulations: Benchmark Binding Energies for Unprecedentedly Large Water Clusters and Assessment of the Electrostatically Embedded Three-Body and Pairwise Additive Approximations

(2014) Joachim Friedrich et al.   Journal of Physical Chemistry Letters

Computing optical rotation via an N-body approach

(2014) Taylor J. Mach et al.   THEORETICAL CHEMISTRY ACCOUNTS

Water nanodroplets: Predictions of five model potentials

(2013) Sergey Kazachenko et al.   JOURNAL OF CHEMICAL PHYSICS

Appraisal of molecular tailoring approach for large clusters

(2013) Nityananda Sahu 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

Approaching the complete-basis limit with a truncated many-body expansion

(2013) Ryan M. Richard et al.   JOURNAL OF CHEMICAL PHYSICS

Electrostatically Embedded Molecular Tailoring Approach and Validation for Peptides

(2013) Miho Isegawa et al.   Journal of Chemical Theory and Computation

Many-Body Expansion with Overlapping Fragments: Analysis of Two Approaches

(2013) Ryan M. Richard et al.   Journal of Chemical Theory and Computation

Electrostatically Embedded Generalized Molecular Fractionation with Conjugate Caps Method for Full Quantum Mechanical Calculation of Protein Energy

(2013) Xianwei Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Achieving the CCSD(T) Basis-Set Limit in Sizable Molecular Clusters: Counterpoise Corrections for the Many-Body Expansion

(2013) Ryan M. Richard et al.   Journal of Physical Chemistry Letters

Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations

(2012) Kaushik D. Nanda 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

Accurate Intermolecular Interactions at Dramatically Reduced Cost: XPol+SAPT with Empirical Dispersion

(2012) Ka Un Lao et al.   Journal of Physical Chemistry Letters

Fragment and localized orbital methods in electronic structure theory

(2012) Gregory J. O. Beran et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Q-Chem: an engine for innovation

(2012) Anna I. Krylov et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

Determining the Numerical Stability of Quantum Chemistry Algorithms

(2011) Gerald Knizia et al.   Journal of Chemical Theory and Computation

On the applicability of fragmentation methods to conjugated π systems within density functional framework

(2010) Sachin D. Yeole et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular tailoring approach in conjunction with MP2 and Ri-MP2 codes: A comparison with fragment molecular orbital method

(2010) Anuja P. Rahalkar et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

An Efficient Implementation of the Generalized Energy-Based Fragmentation Approach for General Large Molecules

(2010) Shugui Hua et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Binding of Influenza A Virus Hemagglutinin to the Sialoside Receptor Is Not Controlled by the Homotropic Allosteric Effect

(2010) Toshihiko Sawada et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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

Complete basis set limit second-order Møller–Plesset calculations for the fcc lattices of neon, argon, krypton, and xenon

(2009) Andreas Hermann et al.   JOURNAL OF CHEMICAL PHYSICS

Electrostatically Embedded Many-Body Approximation for Systems of Water, Ammonia, and Sulfuric Acid and the Dependence of Its Performance on Embedding Charges

(2009) Hannah R. Leverentz 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

Enabling ab initio Hessian and frequency calculations of large molecules

(2008) Anuja P. Rahalkar et al.   JOURNAL OF CHEMICAL PHYSICS

Fast electron correlation methods for molecular clusters without basis set superposition errors

(2008) Muneaki Kamiya et al.   JOURNAL OF CHEMICAL PHYSICS

Evaluation of the Electrostatically Embedded Many-Body Expansion and the Electrostatically Embedded Many-Body Expansion of the Correlation Energy by Application to Low-Lying Water Hexamers

(2007) Erin E. Dahlke et al.   Journal of Chemical Theory and Computation

Electrostatically Embedded Many-Body Expansion for Simulations

(2007) Erin E. Dahlke et al.   Journal of Chemical Theory and Computation