Fantasy versus reality in fragment-based quantum chemistry
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journal
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November 2019 |
The Fragment Molecular Orbital Method
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book
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January 2009 |
Fragmentation Methods: A Route to Accurate Calculations on Large Systems
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journal
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August 2011 |
Energy-Based Molecular Fragmentation Methods
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journal
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April 2015 |
Accurate Composite and Fragment-Based Quantum Chemical Models for Large Molecules
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journal
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April 2015 |
Understanding the many-body expansion for large systems. II. Accuracy considerations
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journal
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April 2016 |
Pair–Pair Approximation to the Generalized Many-Body Expansion: An Alternative to the Four-Body Expansion for ab Initio Prediction of Protein Energetics via Molecular Fragmentation
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journal
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January 2016 |
A generalized many-body expansion and a unified view of fragment-based methods in electronic structure theory
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journal
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August 2012 |
Many-Body Expansion with Overlapping Fragments: Analysis of Two Approaches
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journal
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February 2013 |
Efficient Monomer-Based Quantum Chemistry Methods for Molecular and Ionic Clusters
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book
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January 2013 |
Energy benchmarks for water clusters and ice structures from an embedded many-body expansion
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journal
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September 2013 |
Correlation effects and many-body interactions in water clusters
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journal
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January 2018 |
Pragmatic Many-Body Approach for Economic MP2 Energy Estimation of Molecular Clusters
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journal
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May 2019 |
Theoretical Characterization of the (H 2 O) 21 Cluster: Application of an n -body Decomposition Procedure †
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journal
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September 2006 |
Benchmark Study of the Interaction Energy for an (H 2 O) 16 Cluster: Quantum Monte Carlo and Complete Basis Set Limit MP2 Results
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journal
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June 2013 |
Aiming for Benchmark Accuracy with the Many-Body Expansion
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journal
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June 2014 |
Understanding the many-body expansion for large systems. III. Critical role of four-body terms, counterpoise corrections, and cutoffs
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journal
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October 2017 |
Understanding the many-body expansion for large systems. I. Precision considerations
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journal
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July 2014 |
Electrostatically Embedded Many-Body Expansion for Large Systems, with Applications to Water Clusters
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journal
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November 2006 |
Fragment Quantum Mechanical Method for Large-Sized Ion–Water Clusters
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journal
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April 2017 |
When are Many-Body Effects Significant?
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journal
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November 2016 |
Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields
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journal
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April 2009 |
Predicting Organic Crystal Lattice Energies with Chemical Accuracy
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journal
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December 2010 |
Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization
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journal
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October 2011 |
Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations
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journal
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November 2012 |
Practical quantum mechanics-based fragment methods for predicting molecular crystal properties
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journal
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January 2012 |
Fragment-Based Electronic Structure Approach for Computing Nuclear Magnetic Resonance Chemical Shifts in Molecular Crystals
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journal
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October 2014 |
Predicting Molecular Crystal Properties from First Principles: Finite-Temperature Thermochemistry to NMR Crystallography
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journal
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October 2016 |
The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry
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journal
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January 2001 |
Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers
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journal
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December 2010 |
Effective Fragment Potential Method: Past, Present, and Future
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book
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January 2017 |
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
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journal
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July 2012 |
Mathematical Formulation of the Fragment Molecular Orbital Method
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book
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January 2011 |
Exploring chemistry with the fragment molecular orbital method
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journal
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January 2012 |
The fragment molecular orbital method: theoretical development, implementation in GAMESS, and applications: Fragment molecular orbital method in GAMESS
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journal
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June 2017 |
Systematic Study of the Embedding Potential Description in the Fragment Molecular Orbital Method †
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journal
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August 2010 |
Use of an auxiliary basis set to describe the polarization in the fragment molecular orbital method
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journal
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March 2014 |
ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
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journal
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January 2014 |
Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V
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journal
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February 2015 |
ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
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journal
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June 2016 |
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
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journal
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April 2017 |
Variational Formulation of the Generalized Many-Body Expansion with Self-Consistent Charge Embedding: Simple and Correct Analytic Energy Gradient for Fragment-Based ab Initio Molecular Dynamics
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journal
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June 2019 |
Fully analytic energy gradient in the fragment molecular orbital method
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journal
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March 2011 |
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
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journal
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September 2014 |
LIBEFP: A new parallel implementation of the effective fragment potential method as a portable software library
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journal
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July 2013 |
Fast determination of the optimal rotational matrix for macromolecular superpositions
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journal
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January 2009 |
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit
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journal
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November 2007 |
Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters
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journal
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March 2009 |
Perspective: How good is DFT for water?
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journal
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April 2016 |
Effective Fragment Potential Method for H-Bonding: How To Obtain Parameters for Nonrigid Fragments
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journal
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July 2017 |
Effective Fragment Molecular Orbital Method: A Merger of the Effective Fragment Potential and Fragment Molecular Orbital Methods †
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journal
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August 2010 |
A combined effective fragment potential–fragment molecular orbital method. II. Analytic gradient and application to the geometry optimization of solvated tetraglycine and chignolin
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journal
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January 2011 |
The Effective Fragment Molecular Orbital Method for Fragments Connected by Covalent Bonds
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journal
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July 2012 |
Fully Integrated Effective Fragment Molecular Orbital Method
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journal
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April 2013 |
Analytic Gradients for the Effective Fragment Molecular Orbital Method
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journal
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September 2016 |
Efficient and Accurate Fragmentation Methods
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journal
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May 2014 |
The ONIOM Method and Its Applications
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journal
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April 2015 |
A multicentered approach to integrated QM/QM calculations. Applications to multiply hydrogen bonded systems
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journal
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August 2003 |
Multicentred QM/QM methods for overlapping model systems
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journal
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January 2005 |
Integrated quantum mechanical approaches for extended π systems: Multicentered QM/QM studies of the cyanogen and diacetylene trimers
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journal
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May 2005 |
Multicentered integrated QM:QM methods for weakly bound clusters: An efficient and accurate 2-body:many-body treatment of hydrogen bonding and van der Waals interactions
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journal
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August 2006 |
Analytic gradients for the multicentred integrated QM:QM method for weakly bound clusters: efficient and accurate 2-body:many-body geometry optimizations
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journal
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October 2007 |
Development of a 3-body:many-body integrated fragmentation method for weakly bound clusters and application to water clusters (H 2 O) n = 3 − 10, 16, 17
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journal
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July 2011 |
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 (H 2 O) n , n = 3–10
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journal
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August 2011 |
N -body:Many-body QM:QM vibrational frequencies: Application to small hydrogen-bonded clusters
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journal
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November 2013 |
2-body:Many-body QM:QM study of structures, energetics, and vibrational frequencies for microhydrated halide ions
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journal
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June 2018 |
Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials
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journal
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April 2011 |
Analysis of Different Fragmentation Strategies on a Variety of Large Peptides: Implementation of a Low Level of Theory in Fragment-Based Methods Can Be a Crucial Factor
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journal
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April 2015 |
Evaluation of Energy Gradients and Infrared Vibrational Spectra through Molecules-in-Molecules Fragment-Based Approach
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journal
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February 2015 |
Vibrational Circular Dichroism Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based Approach
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journal
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August 2015 |
Molecules-in-molecules fragment-based method for the calculation of chiroptical spectra of large molecules: Vibrational circular dichroism and Raman optical activity spectra of alanine polypeptides: MIM Fragment-Based Method for Calculating Chiroptical Spectra of Large Molecules
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journal
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November 2016 |
Fragment-Based Approach for the Evaluation of NMR Chemical Shifts for Large Biomolecules Incorporating the Effects of the Solvent Environment
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journal
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February 2017 |
Theoretical Study of Protein–Ligand Interactions Using the Molecules-in-Molecules Fragmentation-Based Method
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journal
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August 2018 |
Assessment of Fragmentation Strategies for Large Proteins Using the Multilayer Molecules-in-Molecules Approach
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journal
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February 2018 |
Fragment-Based Approaches for Supramolecular Interaction Energies: Applications to Foldamers and Their Complexes with Anions
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journal
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November 2018 |
Electrostatically Embedded Many-Body Correlation Energy, with Applications to the Calculation of Accurate Second-Order Møller−Plesset Perturbation Theory Energies for Large Water Clusters
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journal
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May 2007 |
Periodic and fragment models based on the local correlation approach
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journal
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January 2018 |
Improved minima-hopping. TIP4P water clusters, (H2O)n with n⩽37
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journal
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July 2009 |
Water nanodroplets: Predictions of five model potentials
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journal
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May 2013 |
Global minima of water clusters (H2O)n, n≤21, described by an empirical potential
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journal
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April 1998 |
Approaching the complete-basis limit with a truncated many-body expansion
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journal
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December 2013 |
A standard grid for density functional calculations
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journal
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July 1993 |
Many-Body Basis Set Superposition Effect
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journal
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October 2015 |
Optimization of parameters for semiempirical methods I. Method
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journal
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March 1989 |
Optimization of parameters for semiempirical methods II. Applications
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journal
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March 1989 |
Ab initio molecular dynamics of liquid water using embedded-fragment second-order many-body perturbation theory towards its accurate property prediction
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journal
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September 2015 |
Corrected small basis set Hartree-Fock method for large systems
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journal
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May 2013 |
Using vibrational modes in the search for global minima of atomic and molecular clusters
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journal
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October 2006 |
Advances in electronic structure theory
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book
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January 2005 |