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Fast electron correlation methods for molecular clusters without basis set superposition errors
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Local correlation methods for solids: Comparison of incremental and periodic correlation calculations for the argon fcc crystal
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Toward an Accurate and Inexpensive Estimation of CCSD(T)/CBS Binding Energies of Large Water Clusters
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Two- and three-body, and relaxation energy terms in water clusters: Application of the hierarchical BSSE corrected decomposition scheme
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Ice Ih anomalies: Thermal contraction, anomalous volume isotope effect, and pressure-induced amorphization
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Accurate Composite and Fragment-Based Quantum Chemical Models for Large Molecules
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Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory
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van der Waals interaction potentials: Many-body basis set superposition effects
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Evaluation of full valence correlation energies and gradients
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Structure of the gas-phase glycine tripeptide
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Fragment-Localized Kohn−Sham Orbitals via a Singles Configuration-Interaction Procedure and Application to Local Properties and Intermolecular Energy Decomposition Analysis
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Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields
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Correlation energy of diamond
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Hydrogen-bond structure dynamics in bulk water: insights from ab initio simulations with coupled cluster theory
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Derivatives of the approximated electrostatic potentials in the fragment molecular orbital method
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Benchmark Relative Energies for Large Water Clusters with the Generalized Energy-Based Fragmentation Method
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May 2017 |
Acetylene aggregates via cluster-building algorithm and molecular tailoring approach
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The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding
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Structures, energetics and vibrational spectra of (H 2 O) 32 clusters: a journey from model potentials to correlated theory
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Energy-Based Molecular Fragmentation Methods
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Incremental CCSD(T)(F12)|MP2-F12—A Method to Obtain Highly Accurate CCSD(T) Energies for Large Molecules
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Achieving the CCSD(T) Basis-Set Limit in Sizable Molecular Clusters: Counterpoise Corrections for the Many-Body Expansion
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Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies
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Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations
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Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method
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Strong correlation in incremental full configuration interaction
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Time-dependent density functional theory based upon the fragment molecular orbital method
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N -body:Many-body QM:QM vibrational frequencies: Application to small hydrogen-bonded clusters
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The fragment molecular orbital and systematic molecular fragmentation methods applied to water clusters
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Approximating CCSD(T) Nuclear Magnetic Shielding Calculations Using Composite Methods
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State of the Art in Counterpoise Theory
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A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory
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Linear-scaling self-consistent field methods for large molecules
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Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 3, Issue 6
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Comments on “Further evidence for the existence of two kinds of H-bonds in ice Ih” by Li et al
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Many-Body Expanded Full Configuration Interaction. II. Strongly Correlated Regime
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Investigation of the hydrogen bonding in ice Ih by first-principles density function methods
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Symmetry‐adapted perturbation theory based on density functional theory for noncovalent interactions
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Counterpoise-corrected geometries and harmonic frequencies of N -body clusters: Application to (HF)n (n=3,4)
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Ab Initio NMR Chemical Shift Calculations Using Fragment Molecular Orbitals and Locally Dense Basis Sets
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A Fragment Quantum Mechanical Method for Metalloproteins
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Local Amide I Mode Frequencies and Coupling Constants in Polypeptides
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The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
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Vibrational studies on CO 2 up to 40 GPa by Raman spectroscopy at room temperature
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Simulations of Raman Spectra Using the Fragment Molecular Orbital Method
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Analytic energy gradient for second-order Møller-Plesset perturbation theory based on the fragment molecular orbital method
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When are Many-Body Effects Significant?
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Localizability of dynamic electron correlation
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Contribution of a Solute's Chiral Solvent Imprint to Optical Rotation
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Symmetry-adapted perturbation theory of three-body nonadditivity in Ar trimer
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Symmetry-adapted perturbation theory of three-body nonadditivity of intermolecular interaction energy
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Efficient Geometry Optimization of Large Molecular Systems in Solution Using the Fragment Molecular Orbital Method
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Generalized Energy-Based Fragmentation Approach and Its Applications to Macromolecules and Molecular Aggregates
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Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation
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Fragment-based quantum mechanical methods for periodic systems with Ewald summation and mean image charge convention for long-range electrostatic interactions
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Generalized Energy-Based Fragmentation Approach for Computing the Ground-State Energies and Properties of Large Molecules
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CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures
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CCSD(T)/CBS fragment-based calculations of lattice energy of molecular crystals
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The Current State of Ab Initio Calculations of Optical Rotation and Electronic Circular Dichroism Spectra
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Predicting Molecular Crystal Properties from First Principles: Finite-Temperature Thermochemistry to NMR Crystallography
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Incremental full configuration interaction
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2-body:Many-body QM:QM study of structures, energetics, and vibrational frequencies for microhydrated halide ions
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Assessing Many-Body Effects of Water Self-Ions. I: OH – (H 2 O) n Clusters
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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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Molecular tailoring approach for exploring structures, energetics and properties of clusters
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Atomic Orbital Implementation of Extended Symmetry-Adapted Perturbation Theory (XSAPT) and Benchmark Calculations for Large Supramolecular Complexes
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Exploring the accuracy of relative molecular energies with local correlation theory
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Fragmentation Methods: A Route to Accurate Calculations on Large Systems
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Molecular fractionation with conjugate caps for full quantum mechanical calculation of protein–molecule interaction energy
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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
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Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States
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An efficient, fragment-based electronic structure method for molecular systems: Self-consistent polarization with perturbative two-body exchange and dispersion
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March 2011 |
Use of an auxiliary basis set to describe the polarization in the fragment molecular orbital method
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March 2014 |
Theoretical Characterization of the (H 2 O) 21 Cluster: Application of an n -body Decomposition Procedure †
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September 2006 |
Vibrational Circular Dichroism Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based Approach
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Prediction of Excited-State Properties of Oligoacene Crystals Using Fragment-Based Quantum Mechanical Method
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On basis set superposition error corrected stabilization energies for large n -body clusters
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October 2011 |
Basis set superposition error in N-body clusters
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How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements?
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Incrementally Corrected Periodic Local MP2 Calculations: I. The Cohesive Energy of Molecular Crystals
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Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials
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Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods
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Enabling ab initio Hessian and frequency calculations of large molecules
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Fragment molecular orbital-based molecular dynamics (FMO-MD) method with MP2 gradient
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Corrected small basis set Hartree-Fock method for large systems
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Hydrogen bonds between water molecules: thermal expansivity of ice and water
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Wavefunction methods for noncovalent interactions: Noncovalent interactions
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Surface-enhanced Raman scattering from polystyrene on gold clusters
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Molecular tailoring approach for geometry optimization of large molecules: Energy evaluation and parallelization strategies
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QM/MM Methods for Biological Systems
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Accurate prediction of energetic properties of ionic liquid clusters using a fragment-based quantum mechanical method
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Fully optimized implementation of the cluster-in-molecule local correlation approach for electron correlation calculations of large systems: Fully Optimized Implementation of the Cluster-in-Molecule Local Correlation Approach for Electron Correlation Calculations of Large Systems
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Protein NMR Chemical Shift Calculations Based on the Automated Fragmentation QM/MM Approach
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Automated Fragmentation QM/MM Calculation of Amide Proton Chemical Shifts in Proteins with Explicit Solvent Model
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Fast electron-correlation methods for molecular crystals: An application to the α, β1, and β2 modifications of solid formic acid
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Harmonizing accuracy and efficiency: A pragmatic approach to fragmentation of large molecules
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Approaching the complete-basis limit with a truncated many-body expansion
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Fast electron correlation methods for molecular clusters in the ground and excited states
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Lattice constants and thermal expansion of H 2 O and D 2 O ice I h between 10 and 265 K
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Cluster-in-Molecule Local Correlation Approach for Periodic Systems
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Time-dependent density functional theory with the multilayer fragment molecular orbital method
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First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications
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Comparison and combination of “direct” and fragment based local correlation methods: Cluster in molecules and domain based local pair natural orbital perturbation and coupled cluster theories
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Benchmark Electronic Structure Calculations for H 3 O + (H 2 O) n , n = 0–5, Clusters and Tests of an Existing 1,2,3-Body Potential Energy Surface with a New 4-Body Correction
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Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies
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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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An efficient and accurate approximation to time-dependent density functional theory for systems of weakly coupled monomers
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Local Treatment of Electron Correlation
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Solvent Effect on Optical Rotation: A Case Study of Methyloxirane in Water
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Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation
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Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory
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Fully Integrated Effective Fragment Molecular Orbital Method
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Predicting Organic Crystal Lattice Energies with Chemical Accuracy
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Systematic fragmentation of large molecules by annihilation
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Communication: Resolving the three-body contribution to the lattice energy of crystalline benzene: Benchmark results from coupled-cluster theory
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Melting curve and fluid equation of state of carbon dioxide at high pressure and high temperature
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Accurate vibrational spectra via molecular tailoring approach: A case study of water clusters at MP2 level
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The embedded many-body expansion for energetics of molecular crystals
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Vibrational infrared and Raman spectra of polypeptides: Fragments-in-fragments within molecular tailoring approach
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QM/MM: what have we learned, where are we, and where do we go from here?
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An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method
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Many-Body Expansion with Overlapping Fragments: Analysis of Two Approaches
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On the direct calculation of localized HF orbitals in molecule clusters, layers and solids
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Tailoring approach for obtaining molecular orbitals of large systems#
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Pragmatic Many-Body Approach for Economic MP2 Energy Estimation of Molecular Clusters
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Cluster-in-molecule local correlation method for post-Hartree–Fock calculations of large systems
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Water nanodroplets: Predictions of five model potentials
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Correlation energy extrapolation by intrinsic scaling. I. Method and application to the neon atom
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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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Evaluation of Energy Gradients and Infrared Vibrational Spectra through Molecules-in-Molecules Fragment-Based Approach
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Systematic Study of the Embedding Potential Description in the Fragment Molecular Orbital Method †
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Do Semilocal Density-Functional Approximations Recover Dispersion Energies at Small Intermonomer Separations?
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Further evidence for the existence of two kinds of H-bonds in ice Ih
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Q-Chem: an engine for innovation: Q-Chem: an engine for innovation
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Geometry Optimization of the Active Site of a Large System with the Fragment Molecular Orbital Method
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Ab Initio Implementation of the Frenkel–Davydov Exciton Model: A Naturally Parallelizable Approach to Computing Collective Excitations in Crystals and Aggregates
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Correction to “Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory”
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Electrostatically Embedded Generalized Molecular Fractionation with Conjugate Caps Method for Full Quantum Mechanical Calculation of Protein Energy
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Second-order many-body perturbation and coupled-cluster singles and doubles study of ice VIII
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Natural triple excitations in local coupled cluster calculations with pair natural orbitals
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Covalent Bond Fragmentation Suitable To Describe Solids in the Fragment Molecular Orbital Method
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ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
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Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory
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Geometry Optimizations and Vibrational Spectra of Large Molecules from a Generalized Energy-Based Fragmentation Approach
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Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems
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Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers
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Six-fold coordinated carbon dioxide VI
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Molecular fractionation with conjugated caps density matrix with pairwise interaction correction for protein energy calculation
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Accurate Relative Energies and Binding Energies of Large Ice–Liquid Water Clusters and Periodic Structures
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Theoretical study of the prion protein based on the fragment molecular orbital method
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Ab initio prediction of the polymorph phase diagram for crystalline methanol
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Determination of Structure and Properties of Molecular Crystals from First Principles
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The Range of Electron Correlation between Localized Molecular Orbitals. A Full Configuration Interaction Analysis for the NCCN Molecule †
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Energy Decomposition Analysis with a Stable Charge-Transfer Term for Interpreting Intermolecular Interactions
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Toward a wavefunction-based treatment of strong electron correlation in extended systems by means of incremental methods
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Consistent structures and interactions by density functional theory with small atomic orbital basis sets
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Fragment Quantum Mechanical Method for Large-Sized Ion–Water Clusters
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An analysis of the hydrogen bond in ice
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Approaching the Basis Set Limit of CCSD(T) Energies for Large Molecules with Local Natural Orbital Coupled-Cluster Methods
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Pairwise additivity of energy components in protein-ligand binding: The HIV II protease-Indinavir case
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Identifying pragmatic quasi-harmonic electronic structure approaches for modeling molecular crystal thermal expansion
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Importance of the hybrid orbital operator derivative term for the energy gradient in the fragment molecular orbital method
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A multicentered approach to integrated QM/QM calculations. Applications to multiply hydrogen bonded systems
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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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Assessment and acceleration of binding energy calculations for protein-ligand complexes by the fragment molecular orbital method
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Systematic study of basis set superposition errors in the calculated interaction energy of two HF molecules
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Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization
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Exploring chemistry with the fragment molecular orbital method
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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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How important is thermal expansion for predicting molecular crystal structures and thermochemistry at finite temperatures?
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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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Extending the Power of Quantum Chemistry to Large Systems with the Fragment Molecular Orbital Method
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Structure of liquid water – a dynamical mixture of tetrahedral and ‘ring-and-chain’ like structures
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Fragment-Based Approach for the Evaluation of NMR Chemical Shifts for Large Biomolecules Incorporating the Effects of the Solvent Environment
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Chemical applications carried out by local pair natural orbital based coupled-cluster methods
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Integrated quantum mechanical approaches for extended π systems: Multicentered QM/QM studies of the cyanogen and diacetylene trimers
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Application of the Systematic Molecular Fragmentation by Annihilation Method to ab Initio NMR Chemical Shift Calculations
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The importance of three-body terms in the fragment molecular orbital method
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Molecular Tailoring Approach: A Route for ab Initio Treatment of Large Clusters
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Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy
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Nearsightedness of electronic matter
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MOLECULAR TAILORING APPROACH: TOWARDS PC-BASED AB INITIO TREATMENT OF LARGE MOLECULES
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Electronic structure of carbon dioxide under pressure and insights into the molecular-to-nonmolecular transition
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Are fragment-based quantum chemistry methods applicable to medium-sized water clusters?
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Towards reliable ab initio sublimation pressures for organic molecular crystals – are we there yet?
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Response to “Comment on ‘Fermi resonance in solid CO 2 under pressure’” [J. Chem. Phys. 140, 177101 (2014)]
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Combined Fragment Molecular Orbital Cluster in Molecule Approach to Massively Parallel Electron Correlation Calculations for Large Systems.
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Insufficient description of dispersion in B3LYP and large basis set superposition errors in MP2 calculations can hide peptide conformers
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Superposition of Fragment Excitations for Excited States of Large Clusters with Application to Helium Clusters
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Analytic derivative couplings and first-principles exciton/phonon coupling constants for an ab initio Frenkel-Davydov exciton model: Theory, implementation, and application to compute triplet exciton mobility parameters for crystalline tetracene
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Local Excitation Approximations to Time-Dependent Density Functional Theory for Excitation Energies in Solution
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Ab initio NMR chemical shift calculations on proteins using fragment molecular orbitals with electrostatic environment
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Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
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Many-Body Expanded Full Configuration Interaction. I. Weakly Correlated Regime
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Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
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The Effective Fragment Molecular Orbital Method for Fragments Connected by Covalent Bonds
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Accurate Intermolecular Interactions at Dramatically Reduced Cost: XPol+SAPT with Empirical Dispersion
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October 2012 |
Electrostatically Embedded Many-Body Expansion for Large Systems, with Applications to Water Clusters
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Intermolecular Interaction in Water Hexamer
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A new energy decomposition scheme for molecular interactions within the Hartree-Fock approximation
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Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution
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On the role of charge transfer in halogen bonding
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Aiming for Benchmark Accuracy with the Many-Body Expansion
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Molecular forces, geometries, and frequencies by systematic molecular fragmentation including embedded charges
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Excited state geometry optimizations by time-dependent density functional theory based on the fragment molecular orbital method
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Calculating Excited States of Molecular Aggregates by the Renormalized Excitonic Method
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Explicit Polarization: A Quantum Mechanical Framework for Developing Next Generation Force Fields
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July 2014 |
Robust, Basis-Set Independent Method for the Evaluation of Charge-Transfer Energy in Noncovalent Complexes
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journal
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January 2015 |
Correlation effects and many-body interactions in water clusters
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journal
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January 2018 |
Efficient vibrational analysis for unrestricted Hartree–Fock based on the fragment molecular orbital method
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journal
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May 2014 |
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 |
Dispersion-Corrected Mean-Field Electronic Structure Methods
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journal
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April 2016 |
Molecular carbon dioxide at high pressure and high temperature
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journal
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February 2007 |
Incoherent inelastic neutron scattering measurements on ice VII: Are there two kinds of hydrogen bonds in ice?
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journal
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November 2005 |
A new hierarchical parallelization scheme: Generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO)
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journal
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January 2004 |
Computing optical rotation via an N-body approach
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journal
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January 2014 |
Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding
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journal
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December 2014 |
Pair interaction energy decomposition analysis
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journal
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January 2006 |
Density functional theory with London dispersion corrections: Density functional theory with London dispersion corrections
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journal
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March 2011 |
A solid–solid phase transition in carbon dioxide at high pressures and intermediate temperatures
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journal
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October 2013 |
Modeling Polymorphic Molecular Crystals with Electronic Structure Theory
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journal
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March 2016 |
Complete basis set limit second-order Møller–Plesset calculations for the fcc lattices of neon, argon, krypton, and xenon
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journal
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December 2009 |
Ab initio thermodynamic properties and their uncertainties for crystalline α-methanol
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journal
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January 2017 |
Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions.
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text
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January 2016 |
Ab Initio Molecular Crystal Structures, Spectra, and Phase Diagrams
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journal
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April 2014 |
Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions
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journal
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May 2016 |
Fragment Quantum Mechanical Calculation of Proteins and Its Applications
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journal
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May 2014 |
Many-Body Dispersion in Molecular Clusters
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journal
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September 2019 |
Correlation Energy Extrapolation by Many-Body Expansion
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journal
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October 2016 |
Analytic gradient for the embedding potential with approximations in the fragment molecular orbital method
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journal
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August 2012 |
Automatic Generation of Intermolecular Potential Energy Surfaces
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journal
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November 2016 |
Self-consistent charge embedding at very low cost, with application to symmetry-adapted perturbation theory
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journal
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July 2019 |
Infrared spectroscopy of proteins
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journal
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September 2007 |
Appraisal of molecular tailoring approach for large clusters
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journal
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March 2013 |
Fully Automated Incremental Evaluation of MP2 and CCSD(T) Energies: Application to Water Clusters
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journal
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January 2009 |
Comparison of ab Initio and DFT Electronic Structure Methods for Peptides Containing an Aromatic Ring: Effect of Dispersion and BSSE
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journal
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December 2007 |
Fragment-based 13 C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods
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journal
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September 2015 |
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 |
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 |
Development of the four-body corrected fragment molecular orbital (FMO4) method
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journal
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January 2012 |
Molecular tailoring approach in conjunction with MP2 and Ri-MP2 codes: A comparison with fragment molecular orbital method
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journal
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January 2010 |
The Combined Fragmentation and Systematic Molecular Fragmentation Methods
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journal
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June 2014 |
Effective Fragment Potential Method: Past, Present, and Future
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book
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January 2017 |
Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory
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journal
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March 2015 |
Molecules-in-molecules fragment-based method for the evaluation of Raman spectra of large molecules
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journal
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September 2015 |
Accuracy and efficiency of electronic energies from systematic molecular fragmentation
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journal
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September 2006 |
Second-order many-body perturbation study of ice Ih
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journal
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November 2012 |
Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory
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journal
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August 2015 |
Multilayer Formulation of the Fragment Molecular Orbital Method (FMO)
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journal
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March 2005 |
Massively parallel algorithm and implementation of RI-MP2 energy calculation for peta-scale many-core supercomputers
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journal
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September 2016 |
The Successful Merger of Theoretical Thermochemistry with Fragment-Based Methods in Quantum Chemistry
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journal
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October 2014 |
High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H 2 O) 16 and (H 2 O) 17 : A New Global Minimum for (H 2 O) 16
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journal
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October 2010 |
Calculating nuclear magnetic resonance shieldings using systematic molecular fragmentation by annihilation
|
journal
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January 2015 |
Facilitating Minima Search for Large Water Clusters at the MP2 Level via Molecular Tailoring
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journal
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August 2012 |
Basis Set Superposition Errors in the Many-Body Expansion of Molecular Properties
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journal
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May 2019 |
Energy Decomposition Analyses for Many-Body Interaction and Applications to Water Complexes
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journal
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January 1996 |
Next-Generation Force Fields from Symmetry-Adapted Perturbation Theory
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journal
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May 2016 |
Fully analytic energy gradient in the fragment molecular orbital method
|
journal
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March 2011 |
Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
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journal
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December 2011 |
Why Is MP2-Water “Cooler” and “Denser” than DFT-Water?
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journal
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February 2016 |
On the correlation energy of graphite
|
journal
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December 1992 |
Generalized energy-based fragmentation approach for modeling condensed phase systems: Generalized energy-based fragmentation approach
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journal
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January 2017 |
QM/MM Methods for Biomolecular Systems
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journal
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January 2009 |
Accurate treatment of nonbonded interactions within systematic molecular fragmentation
|
journal
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January 2009 |
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 |
QM:QM electronic embedding using Mulliken atomic charges: Energies and analytic gradients in an ONIOM framework
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journal
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January 2008 |
Simulations of infrared and Raman spectra in solution using the fragment molecular orbital method
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journal
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January 2019 |
Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals
|
journal
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January 2014 |
Electrostatically Embedded Many-Body Expansion for Simulations
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journal
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December 2007 |
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 |
Multicentred QM/QM methods for overlapping model systems
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journal
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January 2005 |
On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice
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journal
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November 2016 |
Many-Body Basis Set Superposition Effect
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journal
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October 2015 |
Practical quantum mechanics-based fragment methods for predicting molecular crystal properties
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journal
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January 2012 |
Analytic Gradients for the Effective Fragment Molecular Orbital Method
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journal
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September 2016 |
The ONIOM Method and Its Applications
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journal
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April 2015 |
Convergence of the Many-Body Expansion for Energy and Forces for Classical Polarizable Models in the Condensed Phase
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journal
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July 2016 |
Contribution of a Solute's Chiral Solvent Imprint to Optical Rotation
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journal
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August 2007 |
The structure of ambient water
|
journal
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June 2010 |
Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient
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journal
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September 2012 |
Approximate ab initio energies by systematic molecular fragmentation
|
journal
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April 2005 |
Analytic gradients for the multicentred integrated QM:QM method for weakly bound clusters: efficient and accurate 2-body:many-body geometry optimizations
|
journal
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October 2007 |
Benchmarking Hydrogen and Carbon NMR Chemical Shifts at HF, DFT, and MP2 Levels
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journal
|
January 2014 |
Water — an enduring mystery
|
journal
|
March 2008 |
A combined effective fragment potential–fragment molecular orbital method. II. Analytic gradient and application to the geometry optimization of solvated tetraglycine and chignolin
|
journal
|
January 2011 |
Mathematical Formulation of the Fragment Molecular Orbital Method
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book
|
January 2011 |
The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry
|
journal
|
January 2001 |
Perturbation theory of three-body exchange nonadditivity and application to helium trimer
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journal
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January 2000 |
Theoretical predictions suggest carbon dioxide phases III and VII are identical
|
journal
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January 2017 |
Comparison of Intermolecular Interaction Energies from SAPT and DFT Including Empirical Dispersion Contributions
|
journal
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October 2011 |
Assessing Many-Body Effects of Water Self-Ions. II: H 3 O + (H 2 O) n Clusters
|
journal
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July 2019 |
Natural population analysis
|
journal
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July 1985 |
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 |
Fermi resonance in solid CO 2 under pressure
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journal
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February 2013 |
Determination of the absolute configuration of chiral molecules via density functional theory calculations of vibrational circular dichroism and optical rotation: The chiral alkane D3-anti-trans-anti-trans-anti-trans-perhydrotriphenylene
|
journal
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February 2007 |
Analytic gradient for the QM/MM-Ewald method using charges derived from the electrostatic potential: Theory, implementation, and application to ab initio molecular dynamics simulation of the aqueous electron
|
journal
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April 2019 |
Crossover from melting to dissociation of CO2 under pressure: Implications for the lower mantle
|
journal
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September 2011 |
QM/MM: What Have We Learned, Where Are We, and Where Do We Go from Here?
|
journal
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May 2007 |
A Simple Correction for Nonadditive Dispersion within Extended Symmetry-Adapted Perturbation Theory (XSAPT)
|
journal
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August 2018 |
The Use of Many-Body Expansions and Geometry Optimizations in Fragment-Based Methods
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journal
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July 2014 |
Fragment-Based Electronic Structure Approach for Computing Nuclear Magnetic Resonance Chemical Shifts in Molecular Crystals
|
journal
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October 2014 |
Scalable Electron Correlation Methods I.: PNO-LMP2 with Linear Scaling in the Molecular Size and Near-Inverse-Linear Scaling in the Number of Processors
|
journal
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January 2015 |
Ab initio molecular dynamics with intramolecular noncovalent interactions for unsolvated polypeptides
|
journal
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January 2016 |
Fragment molecular orbital method: application to polypeptides
|
journal
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March 2000 |
Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit
|
journal
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September 2017 |
Harnessing desktop computers for ab initio calculation of vibrational IR/Raman spectra of large molecules
|
journal
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November 2018 |
Ab initio molecular dynamics of liquid water using embedded-fragment second-order many-body perturbation theory towards its accurate property prediction
|
journal
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September 2015 |
Analytic second derivatives for the efficient electrostatic embedding in the fragment molecular orbital method
|
journal
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September 2018 |
Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD)
|
journal
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July 2017 |
Hybrid Distributed/Shared Memory Model for the RI-MP2 Method in the Fragment Molecular Orbital Framework
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journal
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September 2019 |
A generalized many-body expansion and a unified view of fragment-based methods in electronic structure theory
|
journal
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August 2012 |
An Efficient Implementation of the Generalized Energy-Based Fragmentation Approach for General Large Molecules
|
journal
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August 2010 |
Energy benchmarks for water clusters and ice structures from an embedded many-body expansion
|
journal
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September 2013 |
Theoretical Study of Protein–Ligand Interactions Using the Molecules-in-Molecules Fragmentation-Based Method
|
journal
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August 2018 |
Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM
|
journal
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May 2006 |
Understanding the many-body expansion for large systems. I. Precision considerations
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journal
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July 2014 |
Assessment of the Performance of the M05−2X and M06−2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules
|
journal
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November 2008 |
Accuracy of finite-difference harmonic frequencies in density functional theory
|
journal
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May 2017 |
The Fragment Molecular Orbital Method for Geometry Optimizations of Polypeptides and Proteins
|
journal
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April 2007 |
Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method
|
journal
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October 2014 |
Efficient and Accurate Fragmentation Methods
|
journal
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May 2014 |
An efficient implementation of the “cluster-in-molecule” approach for local electron correlation calculations
|
journal
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August 2006 |
Accurate Prediction of Lattice Energies and Structures of Molecular Crystals with Molecular Quantum Chemistry Methods
|
journal
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December 2014 |
Many-Body Energy Decomposition with Basis Set Superposition Error Corrections
|
journal
|
April 2017 |
Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets
|
journal
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December 2013 |
Assessment of Fragmentation Strategies for Large Proteins Using the Multilayer Molecules-in-Molecules Approach
|
journal
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February 2018 |
The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field
|
journal
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June 2008 |
2-body:Many-body QM:QM study of structures, energetics, and vibrational frequencies for microhydrated halide ions
|
text
|
January 2018 |
Calculating excited states of molecular aggregates by the renormalized excitonic method
|
text
|
January 2013 |