The role of the exchange in the embedding electrostatic potential for the fragment molecular orbital method

Excited state geometry optimizations by time-dependent density functional theory based on the fragment molecular orbital method

(2009) Mahito Chiba et al.   CHEMICAL PHYSICS LETTERS

Molecular orbital calculation of biomolecules with fragment molecular orbitals

(2009) Shinji Tsuneyuki et al.   CHEMICAL PHYSICS LETTERS

Partitioning scheme for density functional calculations of extended systems

(2009) Jiangping He et al.   JOURNAL OF CHEMICAL PHYSICS

Band structures built by the elongation method

(2009) Anna Pomogaeva et al.   JOURNAL OF CHEMICAL PHYSICS

Thermochemical Fragment Energy Method for Biomolecules: Application to a Collagen Model Peptide

(2009) Ernesto Suárez et al.   Journal of Chemical Theory and Computation

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

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

Fragment Molecular Orbital (FMO) and FMO-MO Calculations of DNA: Accuracy Validation of Energy and Interfragment Interaction Energy

(2009) Toshio Watanabe et al.   Journal of Computational and Theoretical Nanoscience

Absorption Spectra of Estradiol and Tryptophan Constructed by the Statistical and Elongation Methods

(2009) Vladimir Pomogaev et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate Methods for Large Molecular Systems†

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

Quantum dots embedded into silicon nanowires effectively partition electron confinement

(2008) Pavel V. Avramov et al.   JOURNAL OF APPLIED PHYSICS

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

Fragment molecular orbital-based molecular dynamics (FMO-MD), a quantum simulation tool for large molecular systems

(2008) Yuto Komeiji et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Covalent Bond Fragmentation Suitable To Describe Solids in the Fragment Molecular Orbital Method

(2008) Dmitri G. Fedorov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

How Accurate Can a Force Field Become? A Polarizable Multipole Model Combined with Fragment-wise Quantum-Mechanical Calculations

(2008) Pär Söderhjelm et al.   JOURNAL OF PHYSICAL CHEMISTRY A