Systematic fragmentation of large molecules by annihilation

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

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

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

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

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

Systematic Study of the Embedding Potential Description in the Fragment Molecular Orbital Method†

(2010) Dmitri G. Fedorov 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

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

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