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Title
Fantasy versus reality in fragment-based quantum chemistry
Authors
Keywords
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Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 151, Issue 17, Pages 170901
Publisher
AIP Publishing
Online
2019-11-05
DOI
10.1063/1.5126216
References
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- A solid–solid phase transition in carbon dioxide at high pressures and intermediate temperatures
- (2013) Jinjin Li et al. Nature Communications
- Linear-scaling self-consistent field methods for large molecules
- (2013) Jörg Kussmann et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Symmetry-adapted perturbation theory based on density functional theory for noncovalent interactions
- (2013) Georg Jansen Wiley Interdisciplinary Reviews-Computational Molecular Science
- Analytic gradient for the embedding potential with approximations in the fragment molecular orbital method
- (2012) Takeshi Nagata et al. CHEMICAL PHYSICS LETTERS
- Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
- (2012) Trygve Helgaker et al. CHEMICAL REVIEWS
- The embedded many-body expansion for energetics of molecular crystals
- (2012) P. J. Bygrave et al. JOURNAL OF CHEMICAL PHYSICS
- A new fragment-based approach for calculating electronic excitation energies of large systems
- (2012) Yingjin Ma et al. JOURNAL OF CHEMICAL PHYSICS
- Second-order many-body perturbation study of ice Ih
- (2012) Xiao He et al. JOURNAL OF CHEMICAL PHYSICS
- Investigation of the hydrogen bonding in ice Ih by first-principles density function methods
- (2012) P. Zhang et al. JOURNAL OF CHEMICAL PHYSICS
- Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations
- (2012) Kaushik D. Nanda 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
- Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient
- (2012) Kurt R. Brorsen et al. Journal of Chemical Theory and Computation
- Incremental CCSD(T)(F12)|MP2-F12—A Method to Obtain Highly Accurate CCSD(T) Energies for Large Molecules
- (2012) Joachim Friedrich et al. Journal of Chemical Theory and Computation
- Facilitating Minima Search for Large Water Clusters at the MP2 Level via Molecular Tailoring
- (2012) Jonathan P. Furtado et al. Journal of Physical Chemistry Letters
- Accurate Intermolecular Interactions at Dramatically Reduced Cost: XPol+SAPT with Empirical Dispersion
- (2012) Ka Un Lao et al. Journal of Physical Chemistry Letters
- Fragment-based quantum mechanical methods for periodic systems with Ewald summation and mean image charge convention for long-range electrostatic interactions
- (2012) Peng Zhang et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation
- (2012) Tong Zhu et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- 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
- Exploring chemistry with the fragment molecular orbital method
- (2012) Dmitri G. Fedorov et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Practical quantum mechanics-based fragment methods for predicting molecular crystal properties
- (2012) Shuhao Wen et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory
- (2012) John M. Herbert et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The Effective Fragment Molecular Orbital Method for Fragments Connected by Covalent Bonds
- (2012) Casper Steinmann et al. PLoS One
- Acetylene aggregates via cluster-building algorithm and molecular tailoring approach
- (2012) Anuja P. Rahalkar et al. THEORETICAL CHEMISTRY ACCOUNTS
- Q-Chem: an engine for innovation
- (2012) Anna I. Krylov et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Perspective on the structure of liquid water
- (2011) A. Nilsson et al. CHEMICAL PHYSICS
- Fragment molecular orbital-based molecular dynamics (FMO-MD) method with MP2 gradient
- (2011) Yuji Mochizuki et al. CHEMICAL PHYSICS LETTERS
- Development of the four-body corrected fragment molecular orbital (FMO4) method
- (2011) Tatsuya Nakano et al. CHEMICAL PHYSICS LETTERS
- Fragmentation Methods: A Route to Accurate Calculations on Large Systems
- (2011) Mark S. Gordon et al. CHEMICAL REVIEWS
- Crossover from melting to dissociation of CO2 under pressure: Implications for the lower mantle
- (2011) Konstantin D. Litasov et al. EARTH AND PLANETARY SCIENCE LETTERS
- Analytic energy gradient for second-order Møller-Plesset perturbation theory based on the fragment molecular orbital method
- (2011) Takeshi Nagata et al. JOURNAL OF CHEMICAL PHYSICS
- Pairwise additivity of energy components in protein-ligand binding: The HIV II protease-Indinavir case
- (2011) Melek N. Ucisik et al. JOURNAL OF CHEMICAL PHYSICS
- A combined effective fragment potential–fragment molecular orbital method. II. Analytic gradient and application to the geometry optimization of solvated tetraglycine and chignolin
- (2011) Dmitri G. Fedorov JOURNAL OF CHEMICAL PHYSICS
- Development of a 3-body:many-body integrated fragmentation method for weakly bound clusters and application to water clusters (H2O)n= 3 − 10, 16, 17
- (2011) Desiree M. Bates et al. JOURNAL OF CHEMICAL PHYSICS
- On basis set superposition error corrected stabilization energies for large n-body clusters
- (2011) Katarzyna Walczak et al. JOURNAL OF CHEMICAL PHYSICS
- Fully analytic energy gradient in the fragment molecular orbital method
- (2011) Kurt Brorsen et al. JOURNAL OF CHEMICAL PHYSICS
- An efficient, fragment-based electronic structure method for molecular systems: Self-consistent polarization with perturbative two-body exchange and dispersion
- (2011) Leif D. Jacobson et al. JOURNAL OF CHEMICAL PHYSICS
- Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method
- (2011) Graham D. Fletcher et al. Journal of Chemical Theory and Computation
- Efficient and Accurate Methods for the Geometry Optimization of Water Clusters: Application of Analytic Gradients for the Two-Body:Many-Body QM:QM Fragmentation Method to (H2O)n,n= 3–10
- (2011) Desiree M. Bates et al. Journal of Chemical Theory and Computation
- Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization
- (2011) Shuhao Wen 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
- Comparison of Intermolecular Interaction Energies from SAPT and DFT Including Empirical Dispersion Contributions
- (2011) Andreas Hesselmann JOURNAL OF PHYSICAL CHEMISTRY A
- 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
- Local correlation methods for solids: Comparison of incremental and periodic correlation calculations for the argon fcc crystal
- (2011) Carsten Müller et al. PHYSICAL REVIEW B
- Symmetry-adapted perturbation theory of intermolecular forces
- (2011) Krzysztof Szalewicz Wiley Interdisciplinary Reviews-Computational Molecular Science
- Wavefunction methods for noncovalent interactions
- (2011) Edward G. Hohenstein et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Density functional theory with London dispersion corrections
- (2011) Stefan Grimme Wiley Interdisciplinary Reviews-Computational Molecular Science
- 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
- Molecular tailoring approach in conjunction with MP2 and Ri-MP2 codes: A comparison with fragment molecular orbital method
- (2010) Anuja P. Rahalkar et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- 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
- 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
- Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers
- (2010) Debashree Ghosh et al. JOURNAL OF PHYSICAL CHEMISTRY A
- The Range of Electron Correlation between Localized Molecular Orbitals. A Full Configuration Interaction Analysis for the NCCN Molecule†
- (2010) Laimutis Bytautas et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Intermolecular Interaction in Water Hexamer
- (2010) Yiming Chen et al. JOURNAL OF PHYSICAL CHEMISTRY A
- High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16
- (2010) Soohaeng Yoo et al. Journal of Physical Chemistry Letters
- Predicting Organic Crystal Lattice Energies with Chemical Accuracy
- (2010) Gregory J. O. Beran et al. Journal of Physical Chemistry Letters
- The structure of ambient water
- (2010) Gary N.I. Clark et al. MOLECULAR PHYSICS
- Structure of the gas-phase glycine tripeptide
- (2010) Dimitrios Toroz et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- QM/MM Methods for Biomolecular Systems
- (2009) Hans Martin Senn et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- 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
- Derivatives of the approximated electrostatic potentials in the fragment molecular orbital method
- (2009) Takeshi Nagata et al. CHEMICAL PHYSICS LETTERS
- Accurate treatment of nonbonded interactions within systematic molecular fragmentation
- (2009) Matthew A. Addicoat et al. JOURNAL OF CHEMICAL PHYSICS
- Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields
- (2009) Gregory J. O. Beran JOURNAL OF CHEMICAL PHYSICS
- Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies
- (2009) Qin Wu et al. JOURNAL OF CHEMICAL PHYSICS
- Complete basis set limit second-order Møller–Plesset calculations for the fcc lattices of neon, argon, krypton, and xenon
- (2009) Andreas Hermann et al. JOURNAL OF CHEMICAL PHYSICS
- Fully Automated Incremental Evaluation of MP2 and CCSD(T) Energies: Application to Water Clusters
- (2009) Joachim Friedrich 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
- Theoretical study of the prion protein based on the fragment molecular orbital method
- (2009) Takeshi Ishikawa et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures
- (2009) Desiree M. Bates et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Protein NMR Chemical Shift Calculations Based on the Automated Fragmentation QM/MM Approach
- (2009) Xiao He et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Surface-enhanced Raman scattering from polystyrene on gold clusters
- (2009) J. R. Anema et al. JOURNAL OF RAMAN SPECTROSCOPY
- 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
- Fast electron-correlation methods for molecular crystals: An application to the α, β1, and β2 modifications of solid formic acid
- (2008) So Hirata JOURNAL OF CHEMICAL PHYSICS
- Enabling ab initio Hessian and frequency calculations of large molecules
- (2008) Anuja P. Rahalkar 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
- Fast electron correlation methods for molecular clusters without basis set superposition errors
- (2008) Muneaki Kamiya et al. JOURNAL OF CHEMICAL PHYSICS
- Fragment-Localized Kohn−Sham Orbitals via a Singles Configuration-Interaction Procedure and Application to Local Properties and Intermolecular Energy Decomposition Analysis†
- (2008) Peter Reinhardt et al. Journal of Chemical Theory and Computation
- Assessment of the Performance of the M05−2X and M06−2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules
- (2008) Edward G. Hohenstein et al. Journal of Chemical Theory and Computation
- 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
- Exploring the accuracy of relative molecular energies with local correlation theory
- (2008) Joseph E Subotnik et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Water — an enduring mystery
- (2008) Philip Ball NATURE
- Predicting Structure of Molecular Crystals from First Principles
- (2008) Rafał Podeszwa et al. PHYSICAL REVIEW LETTERS
- Electrostatically Embedded Many-Body Expansion for Simulations
- (2007) Erin E. Dahlke et al. Journal of Chemical Theory and Computation
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