Molecular forces, geometries, and frequencies by systematic molecular fragmentation including embedded charges

Appraisal of molecular tailoring approach for large clusters

(2013) Nityananda Sahu et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular electrostatic potentials by systematic molecular fragmentation

(2013) David M. Reid et al.   JOURNAL OF CHEMICAL PHYSICS

The Dalton quantum chemistry program system

(2013) Kestutis Aidas et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

An improved localized molecular-orbital assembler approach for Hartree–Fock calculations of general large molecules

(2012) Yang Guo et al.   CHEMICAL PHYSICS LETTERS

Communication: Variational many-body expansion: Accounting for exchange repulsion, charge delocalization, and dispersion in the fragment-based explicit polarization method

(2012) Jiali Gao 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

The fragment molecular orbital and systematic molecular fragmentation methods applied to water clusters

(2012) Spencer R. Pruitt et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Systematic fragmentation of large molecules by annihilation

(2012) Michael A. Collins   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

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

Theoretical Thermochemistry for Organic Molecules: Development of the Generalized Connectivity-Based Hierarchy

(2011) Raghunath O. Ramabhadran et al.   Journal of Chemical Theory and Computation

Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials

(2011) Nicholas J. Mayhall et al.   Journal of Chemical Theory and Computation

Combined Fragmentation Method: A Simple Method for Fragmentation of Large Molecules

(2011) Hai-Anh Le et al.   Journal of Chemical Theory and Computation

Comparison of NMR and crystal structures highlights conformational isomerism in protein active sites

(2010) Pedro Serrano et al.   Acta Crystallographica Section F-Structural Biology and Crystallization Communications

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

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

Intra-protein hydrogen bonding is dynamically stabilized by electronic polarization

(2009) Li L. Duan et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate treatment of nonbonded interactions within systematic molecular fragmentation

(2009) Matthew A. Addicoat et al.   JOURNAL OF CHEMICAL PHYSICS

X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water

(2009) Wangshen Xie et al.   Journal of Chemical Theory and Computation

Accurately Reproducing Ab Initio Electrostatic Potentials with Multipoles and Fragmentation

(2009) Hai-Anh Le et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Systematic Fragmentation Method and the Effective Fragment Potential: An Efficient Method for Capturing Molecular Energies

(2009) Jonathan M. Mullin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate Methods for Large Molecular Systems†

(2009) Mark S. Gordon et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Geometry Optimizations and Vibrational Spectra of Large Molecules from a Generalized Energy-Based Fragmentation Approach

(2008) Weijie Hua et al.   JOURNAL OF PHYSICAL CHEMISTRY A