Derivatives of the approximated electrostatic potentials in unrestricted Hartree–Fock based on the fragment molecular orbital method and an application to polymer radicals

Modeling of peptide–silica interaction based on four-body corrected fragment molecular orbital (FMO4) calculations

(2013) Yoshio Okiyama et al.   CHEMICAL PHYSICS LETTERS

GAMESS As a Free Quantum-Mechanical Platform for Drug Research

(2013) Yuri Alexeev et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Appraisal of molecular tailoring approach for large clusters

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

Open-shell pair interaction energy decomposition analysis (PIEDA): Formulation and application to the hydrogen abstraction in tripeptides

(2013) Mandy C. Green et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic second derivatives of the energy in the fragment molecular orbital method

(2013) Hiroya Nakata et al.   JOURNAL OF CHEMICAL PHYSICS

Multi-state Approach to Chemical Reactivity in Fragment Based Quantum Chemistry Calculations

(2013) Adrian W. Lange et al.   Journal of Chemical Theory and Computation

Diffusion energy profiles in silica mesoporous molecular sieves modelled with the fragment molecular orbital method

(2013) Luke Roskop et al.   MOLECULAR PHYSICS

Mapping Enzymatic Catalysis Using the Effective Fragment Molecular Orbital Method: Towards all ab initio Biochemistry

(2013) Casper Steinmann et al.   PLoS One

Analytic gradient for the embedding potential with approximations in the fragment molecular orbital method

(2012) Takeshi Nagata et al.   CHEMICAL PHYSICS LETTERS

The Generalized Energy-Based Fragmentation Approach with an Improved Fragmentation Scheme: Benchmark Results and Illustrative Applications

(2012) Shugui Hua et al.   CHEMPHYSCHEM

Quantum kernel applications in medicinal chemistry

(2012) Lulu Huang et al.   Future Medicinal Chemistry

Unrestricted Hartree-Fock based on the fragment molecular orbital method: Energy and its analytic gradient

(2012) Hiroya Nakata et al.   JOURNAL OF CHEMICAL PHYSICS

Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient

(2012) Kurt R. Brorsen et al.   Journal of Chemical Theory and Computation

Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set

(2012) Joanna C. Flick et al.   Journal of Chemical Theory and Computation

Toward the Quantum Chemical Calculation of NMR Chemical Shifts of Proteins. 2. Level of Theory, Basis Set, and Solvents Model Dependence

(2012) Andrea Frank et al.   Journal of Chemical Theory and Computation

Geometry Optimizations of Open-Shell Systems with the Fragment Molecular Orbital Method

(2012) Spencer R. Pruitt et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Multilevel X-Pol: A Fragment-Based Method with Mixed Quantum Mechanical Representations of Different Fragments

(2012) Yingjie Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculations? The case of the divide-and-conquer method

(2012) Masato Kobayashi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An elongation method for large systems toward bio-systems

(2012) Yuriko Aoki et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Systematic fragmentation of large molecules by annihilation

(2012) Michael A. Collins   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Exploring chemistry with the fragment molecular orbital method

(2012) Dmitri G. Fedorov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fragment molecular orbital calculations under periodic boundary condition

(2011) Takatoshi Fujita et al.   CHEMICAL PHYSICS LETTERS

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

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

Fully analytic energy gradient in the fragment molecular orbital method

(2011) Kurt Brorsen et al.   JOURNAL OF CHEMICAL PHYSICS

Electrostatically Embedded Many-Body Expansion for Neutral and Charged Metalloenzyme Model Systems

(2011) Elbek K. Kurbanov et al.   Journal of Chemical Theory and Computation

Energy Decomposition Analysis in Solution Based on the Fragment Molecular Orbital Method

(2011) Dmitri G. Fedorov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structure and Dynamics of the 1-Hydroxyethyl-4-amino-1,2,4-triazolium Nitrate High-Energy Ionic Liquid System

(2011) Philip J. Carlson et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Geometry Optimization of the Active Site of a Large System with the Fragment Molecular Orbital Method

(2011) Dmitri G. Fedorov et al.   Journal of Physical Chemistry Letters

Importance of the hybrid orbital operator derivative term for the energy gradient in the fragment molecular orbital method

(2010) Takeshi Nagata et al.   CHEMICAL PHYSICS LETTERS

Divide-and-conquer self-consistent field calculation for open-shell systems: Implementation and application

(2010) Masato Kobayashi et al.   CHEMICAL PHYSICS LETTERS

Does Amination of Formaldehyde Proceed Through a Zwitterionic Intermediate in Water? Fragment Molecular Orbital Molecular Dynamics Simulations by Using Constraint Dynamics

(2010) Makoto Sato et al.   CHEMISTRY-A EUROPEAN JOURNAL

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

ONIOM-based QM:QM electronic embedding method using Löwdin atomic charges: Energies and analytic gradients

(2010) Nicholas J. Mayhall et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Fragment-Molecular-Orbital-Method-Basedab InitioNMR Chemical-Shift Calculations for Large Molecular Systems

(2010) Qi Gao et al.   Journal of Chemical Theory and Computation

Divide and Conquer Hartree−Fock Calculations on Proteins

(2010) Xiao He et al.   Journal of Chemical Theory and Computation

Ligand Affinities Estimated by Quantum Chemical Calculations

(2010) Pär Söderhjelm et al.   Journal of Chemical Theory and Computation

Role of the Key Mutation in the Selective Binding of Avian and Human Influenza Hemagglutinin to Sialosides Revealed by Quantum-Mechanical Calculations

(2010) Toshihiko Sawada et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Analytic gradient for the adaptive frozen orbital bond detachment in the fragment molecular orbital method

(2009) Dmitri G. Fedorov et al.   CHEMICAL PHYSICS LETTERS

Derivatives of the approximated electrostatic potentials in the fragment molecular orbital method

(2009) Takeshi Nagata et al.   CHEMICAL PHYSICS LETTERS

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

Open-Shell Formulation of the Fragment Molecular Orbital Method

(2009) Spencer R. Pruitt et al.   Journal of Chemical Theory and Computation

Thermochemical Properties and Contribution Groups for Ketene Dimers and Related Structures from Theoretical Calculations

(2009) Giovanni Morales et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate Methods for Large Molecular Systems†

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

Mapping and Reverse-Mapping of the Morphologies for a Molecular Understanding of the Self-Assembly of Fluorinated Block Copolymers

(2009) Gokhan Kacar et al.   Journal of Physical Chemistry C

Ab initioPath Integral Molecular Dynamics Based on Fragment Molecular Orbital Method

(2009) Takatoshi Fujita et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

Quantum chemistry of macromolecules and solids

(2009) So Hirata   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

QM:QM electronic embedding using Mulliken atomic charges: Energies and analytic gradients in an ONIOM framework

(2008) Hrant P. Hratchian et al.   JOURNAL OF CHEMICAL PHYSICS

The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field

(2008) Wangshen Xie et al.   JOURNAL OF CHEMICAL PHYSICS

Fragment Molecular Orbital method-based Molecular Dynamics (FMO-MD) as a simulator for chemical reactions in explicit solvation

(2008) Yuto Komeiji et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Theoretical Analysis of the Intermolecular Interaction Effects on the Excitation Energy of Organic Pigments: Solid State Quinacridone

(2008) Hiroo Fukunaga et al.   JOURNAL OF PHYSICAL CHEMISTRY A

How Does an SN2 Reaction Take Place in Solution? Full Ab Initio MD Simulations for the Hydrolysis of the Methyl Diazonium Ion

(2008) Makoto Sato et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY