Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems

Accurate First Principles Model Potentials for Intermolecular Interactions

(2013) Mark S. Gordon et al.   Annual Review of Physical Chemistry

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

(2013) Yoshio Okiyama et al.   CHEMICAL PHYSICS LETTERS

Three dimensional elongation method for large molecular calculations

(2013) Kai Liu 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

Theoretical interpretations of electronic and fluorescence spectra of new 2(1H)-pyridone derivatives in solution and solid state

(2013) Yasuhiro Shigemitsu et al.   DYES AND PIGMENTS

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

Calculating Excited States of Molecular Aggregates by the Renormalized Excitonic Method

(2013) Yingjin Ma et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Novel Approach to Excited-State Calculations of Large Molecules Based on Divide-and-Conquer Method: Application to Photoactive Yellow Protein

(2013) Takeshi Yoshikawa et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ab Initio Study of Molecular Interactions in Cellulose Iα

(2013) Ajitha Devarajan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2013) Luke Roskop et al.   MOLECULAR PHYSICS

Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations

(2012) Trygve Helgaker et al.   CHEMICAL REVIEWS

Linear-scaling quantum mechanical methods for excited states

(2012) ChiYung Yam et al.   CHEMICAL SOCIETY REVIEWS

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

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

Intrinsic Edge Asymmetry in Narrow Zigzag Hexagonal Heteroatomic Nanoribbons Causes their Subtle Uniform Curvature

(2012) Pavel V. Avramov et al.   Journal of Physical Chemistry Letters

Exploring chemistry with the fragment molecular orbital method

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

FragIt: A Tool to Prepare Input Files for Fragment Based Quantum Chemical Calculations

(2012) Casper Steinmann et al.   PLoS One

Analytic gradient and molecular dynamics simulations using the fragment molecular orbital method combined with effective potentials

(2012) Takeshi Nagata et al.   THEORETICAL CHEMISTRY ACCOUNTS

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

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

Color Tuning in Photofunctional Proteins

(2011) Jun-ya Hasegawa et al.   CHEMPHYSCHEM

Fully analytic energy gradient in the fragment molecular orbital method

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

Implementation of the analytic energy gradient for the combined time-dependent density functional theory/effective fragment potential method: Application to excited-state molecular dynamics simulations

(2011) Nuwan De Silva 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

Linear-Scaling Time-Dependent Density Functional Theory Based on the Idea of “From Fragments to Molecule”

(2011) Fangqin Wu 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

Enhanced dipole moments in photo-excited TTF–TCNQ dimers

(2011) Mina Yoon et al.   NEW JOURNAL OF PHYSICS

A QM/MM study on the spinach plastocyanin: Redox properties and absorption spectra

(2011) Antonio Monari et al.   Computational and Theoretical Chemistry

Electronic excitation energy calculation by the fragment molecular orbital method with three-body effects

(2010) Mahito Chiba et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic energy gradient in combined time-dependent density functional theory and polarizable force field calculation

(2010) Dejun Si 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

Ligand Affinities Estimated by Quantum Chemical Calculations

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

Effective Fragment Molecular Orbital Method: A Merger of the Effective Fragment Potential and Fragment Molecular Orbital Methods†

(2010) Casper Steinmann et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Linear-scaled excited state calculations at linear response time-dependent Hartree–Fock theory

(2010) Masanori Miura et al.   MOLECULAR PHYSICS

Fragment molecular orbital investigation of the role of AMP protonation in firefly luciferase pH-sensitivity

(2010) Bruce F. Milne et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Time-dependent Hartree–Fock frequency-dependent polarizability calculation applied to divide-and-conquer electronic structure method

(2009) Tsuguki Touma et al.   CHEMICAL PHYSICS LETTERS

A Simple One-Body Approach to the Calculation of the First Electronic Absorption Band of Water

(2009) Ricardo A. Mata 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

Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation

(2009) Hui Li et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Solvatochromic Shifts of Uracil and Cytosine Using a Combined Multireference Configuration Interaction/Molecular Dynamics Approach and the Fragment Molecular Orbital Method†

(2009) Kurt A. Kistler et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory

(2009) Benedetta Mennucci et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate Methods for Large Molecular Systems†

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

Pseudospectral time-dependent density functional theory

(2008) Chaehyuk Ko et al.   JOURNAL OF CHEMICAL PHYSICS

Solvent effects on optical properties of molecules: A combined time-dependent density functional theory/effective fragment potential approach

(2008) Soohaeng Yoo et al.   JOURNAL OF CHEMICAL PHYSICS

Polarizable continuum model with the fragment molecular orbital-based time-dependent density functional theory

(2008) Mahito Chiba 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