Dominant forces in protein folding
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A more unified picture for the thermodynamics of nucleic acid duplex melting: A characterization by calorimetric and volumetric techniques
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On the ion selectivity in Ca-binding proteins: the cyclo(-L-Pro-Gly-)3 peptide as a model.
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Theoretical calculation of relative binding affinity in host-guest systems.
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Ionic liquids in separation techniques
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General acid-base catalysis of complex reactions in water
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Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions
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Protons and Hydroxide Ions in Aqueous Systems
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Water-Mediated Ion Pairing: Occurrence and Relevance
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Structure and dynamics of hydrated ions
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M OLECULAR A SPECTS OF H ALIDE I ON H YDRATION : The Cluster Approach
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Self-Consistent Equations Including Exchange and Correlation Effects
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November 1965 |
Water dimer properties in the gradient-corrected density functional theory
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Structures of small water clusters using gradient-corrected density functional theory
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May 1993 |
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May 1992 |
Ab initio molecular dynamics: basic concepts, current trends and novel applications
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December 2002 |
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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Density-functional exchange-energy approximation with correct asymptotic behavior
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September 1988 |
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January 1988 |
Generalized Gradient Approximation Made Simple
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Liquid Water from First Principles: Investigation of Different Sampling Approaches
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Towards an assessment of the accuracy of density functional theory for first principles simulations of water
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January 2004 |
The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water
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January 2005 |
Perspective: How good is DFT for water?
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April 2016 |
Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation
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March 1999 |
The meta-GGA functional: Thermochemistry with a kinetic energy density dependent exchange-correlation functional
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February 2000 |
Strongly Constrained and Appropriately Normed Semilocal Density Functional
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July 2015 |
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
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June 2016 |
Ab initio theory and modeling of water
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September 2017 |
Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble
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April 2018 |
Self-interaction correction to density-functional approximations for many-electron systems
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May 1981 |
Development of exchange-correlation functionals with minimal many-electron self-interaction error
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Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction
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April 2008 |
Delocalization errors in density functionals and implications for main-group thermochemistry
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Local Scaling Correction for Reducing Delocalization Error in Density Functional Approximations
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February 2015 |
Self-interaction error overbinds water clusters but cancels in structural energy differences
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May 2020 |
Assessing the Accuracy of the SCAN Functional for Water through a Many-Body Analysis of the Adiabatic Connection Formula
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May 2021 |
Self-interaction correction in water–ion clusters
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March 2021 |
Communication: Self-interaction correction with unitary invariance in density functional theory
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March 2014 |
Theory for the Forces between Closed‐Shell Atoms and Molecules
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March 1972 |
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November 1992 |
A systematic comparison of molecular properties obtained using Hartree–Fock, a hybrid Hartree–Fock density‐functional‐theory, and coupled‐cluster methods
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May 1994 |
Hartree–Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals
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June 2008 |
Understanding and Reducing Errors in Density Functional Calculations
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August 2013 |
Ions in solution: Density corrected density functional theory (DC-DFT)
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May 2014 |
Density Functional Analysis: The Theory of Density-Corrected DFT
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November 2019 |
Insights from the density functional performance of water and water–solid interactions: SCAN in relation to other meta-GGAs
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December 2020 |
Density Sensitivity of Empirical Functionals
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January 2021 |
Detection and Correction of Delocalization Errors for Electron and Hole Polarons Using Density-Corrected DFT
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June 2022 |
General Many-Body Framework for Data-Driven Potentials with Arbitrary Quantum Mechanical Accuracy: Water as a Case Study
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August 2021 |
Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism
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November 2021 |
What Types of Chemical Problems Benefit from Density-Corrected DFT? A Probe Using an Extensive and Chemically Diverse Test Suite
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February 2021 |
An investigation of the performance of a hybrid of Hartree-Fock and density functional theory
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March 1992 |
Density functional theory is straying from the path toward the exact functional
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January 2017 |
A challenge for density functionals: Self-interaction error increases for systems with a noninteger number of electrons
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August 1998 |
Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes
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Challenges for Density Functional Theory
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December 2011 |
Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+
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March 2007 |
Delocalization Errors in Density Functional Theory Are Essentially Quadratic in Fractional Occupation Number
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October 2018 |
Accuracy of Electron Affinities of Atoms in Approximate Density Functional Theory
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June 2010 |
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
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August 2021 |
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March 1993 |
Quadratures on a sphere
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January 1976 |
Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3
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February 2017 |
Accurate and Numerically Efficient r 2 SCAN Meta-Generalized Gradient Approximation
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September 2020 |
A simple and efficient CCSD(T)-F12 approximation
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December 2007 |
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Basis-set convergence of correlated calculations on water
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June 1997 |
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November 2008 |
Optimized complementary auxiliary basis sets for explicitly correlated methods: aug-cc-pVnZ orbital basis sets
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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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November 2016 |
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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March 2009 |
Conventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets
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June 2017 |
A standard grid for density functional calculations
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Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections
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November 2011 |
Assessing the Interplay between Functional-Driven and Density-Driven Errors in DFT Models of Water
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May 2022 |
Density functional theory of water with the machine-learned DM21 functional
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April 2022 |
Scott's rule: Scott's rule
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June 2010 |
How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values
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March 2018 |
How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry
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January 2018 |
Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals
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What do the Kohn-Sham Orbital Energies Mean? How do Atoms Dissociate?
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Measuring Density-Driven Errors Using Kohn–Sham Inversion
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Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4+
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Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical
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Fermi–Löwdin orbital self-interaction correction of adsorption energies on transition metal ions
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Water Molecule Interactions
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December 1970 |
Modeling Liquid Water by Climbing up Jacob’s Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials
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From Kohn–Sham to Many-Electron Energies via Step Structures in the Exchange-Correlation Potential
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February 2021 |
Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals
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May 2014 |
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
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