标题
Dielectric continuum methods for quantum chemistry
作者
关键词
-
出版物
Wiley Interdisciplinary Reviews-Computational Molecular Science
Volume -, Issue -, Pages -
出版商
Wiley
发表日期
2021-03-24
DOI
10.1002/wcms.1519
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- On the Dielectric “Constant” of Proteins: Smooth Dielectric Function for Macromolecular Modeling and Its Implementation in DelPhi
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- Hydration Energy from a Composite Method for Implicit Representation of Solvent
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- Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives
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- A treecode-accelerated boundary integral Poisson–Boltzmann solver for electrostatics of solvated biomolecules
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- New Implicit Solvation Models for Dispersion and Exchange Energies
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- Correspondence between Cluster-Ion and Bulk Solution Thermodynamic Properties: On the Validity of the Cluster-Pair-Based Approximation
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- Charging Free Energy Calculations Using the Generalized Solvent Boundary Potential (GSBP) and Periodic Boundary Condition: A Comparative Analysis Using Ion Solvation and Oxidation Free Energy in Proteins
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- Absolute Single-Ion Solvation Free Energy Scale in Methanol Determined by the Lithium Cluster-Continuum Approach
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- Assessing the Performance of MM/PBSA and MM/GBSA Methods. 3. The Impact of Force Fields and Ligand Charge Models
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- A Continuum Model of Solvation Energies Including Electrostatic, Dispersion, and Cavity Contributions
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- A Continuum Solvent Model of the Multipolar Dispersion Solvation Energy
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- Interpretation of experimental hydrogen-bond enthalpies and entropies from COSMO polarisation charge densities
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- A general and Robust Ray-Casting-Based Algorithm for Triangulating Surfaces at the Nanoscale
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- On the Effects of Changing Gaussian Program Version and SCRF Defining Parameters: Isopropylamine as a Case Study
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- Coupled-cluster theory for the polarizable continuum model. III. A response theory for molecules in solution
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- Solvent Effects on Electronically Excited States Using the Conductor-Like Screening Model and the Second-Order Correlated Method ADC(2)
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- Cluster-Continuum Calculations of Hydration Free Energies of Anions and Group 12 Divalent Cations
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- Generalized Born Solvation Model SM12
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- TD-DFT Assessment of Functionals for Optical 0–0 Transitions in Solvated Dyes
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- Reducing Grid Dependence in Finite-Difference Poisson–Boltzmann Calculations
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- Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases
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- Charge Hydration Asymmetry: The Basic Principle and How to Use It to Test and Improve Water Models
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- Implementation of the Solvent Macromolecule Boundary Potential and Application to Model and Realistic Enzyme Systems
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- First-Principle Protocol for Calculating Ionization Energies and Redox Potentials of Solvated Molecules and Ions: Theory and Application to Aqueous Phenol and Phenolate
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- Resolution of a Challenge for Solvation Modeling: Calculation of Dicarboxylic Acid Dissociation Constants Using Mixed Discrete–Continuum Solvation Models
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- Defined-sector explicit solvent in the continuum model approach for computational prediction of pK a
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- Isodesmic reaction for pK a calculations of common organic molecules
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- Q-Chem: an engine for innovation
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- Dielectric boundary force in numerical Poisson–Boltzmann methods: Theory and numerical strategies
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- Modeling short-range contributions to hydration energies with minimal parameterization
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- Adaptive Finite Element Modeling Techniques for the Poisson-Boltzmann Equation
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- A simple polarizable continuum solvation model for electrolyte solutions
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- CCSD-PCM: Improving upon the reference reaction field approximation at no cost
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- A Simple Algorithm for Determining Orthogonal, Self-Consistent Excited-State Wave Functions for a State-Specific Hamiltonian: Application to the Optical Spectrum of the Aqueous Electron
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- A Fast and Robust Poisson–Boltzmann Solver Based on Adaptive Cartesian Grids
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- Field-Extremum Model for Short-Range Contributions to Hydration Free Energy
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- Effect of Solvation on the Vertical Ionization Energy of Thymine: From Microhydration to Bulk
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- Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation
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- Photoelectron Spectroscopy Meets Aqueous Solution: Studies from a Vacuum Liquid Microjet
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- Efficient solvent boundary potential for hybrid potential simulations
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- Polarization charge densities provide a predictive quantification of hydrogen bond energies
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- Progress in the prediction of pKa values in proteins
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- First-principles prediction of acidities in the gas and solution phase
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- Selected features of the polarizable continuum model for the representation of solvation
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- Coupled-cluster theories for the polarizable continuum model. II. Analytical gradients for excited states of molecular solutes by the equation of motion coupled-cluster method
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- Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations
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- A one-electron model for the aqueous electron that includes many-body electron-water polarization: Bulk equilibrium structure, vertical electron binding energy, and optical absorption spectrum
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- Nonlocal van der Waals density functional: The simpler the better
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- A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: The switching/Gaussian approach
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- Continuous surface charge polarizable continuum models of solvation. I. General formalism
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- New and Efficient Poisson−Boltzmann Solver for Interaction of Multiple Proteins
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- Free Energies of Solvation with Surface, Volume, and Local Electrostatic Effects and Atomic Surface Tensions to Represent the First Solvation Shell
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- Toward a General Formulation of Dispersion Effects for Solvation Continuum Models
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- Long-Range Electrostatic Effects in QM/MM Studies of Enzymatic Reactions: Application of the Solvated Macromolecule Boundary Potential
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- Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking poses generated from docking
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- Comment on the Correct Use of Continuum Solvent Models
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- Solvent-Induced Frequency Shifts: Configuration Interaction Singles Combined with the Effective Fragment Potential Method
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- Implicit Electrostatic Solvent Model with Continuous Dielectric Permittivity Function
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- (TD-)DFT Calculation of Vibrational and Vibronic Spectra of Riboflavin in Solution
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- Higher-accuracy van der Waals density functional
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- COSMO-RS: An Alternative to Simulation for Calculating Thermodynamic Properties of Liquid Mixtures
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- On the Performance of Continuum Solvation Methods. A Comment on “Universal Approaches to Solvation Modeling”
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- Reply to Comment on “A Universal Approach to Solvation Modeling”
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- An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package — Part II. COSMO for real solvents
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- Molecular dynamics simulations in a NpT ensemble using non-periodic boundary conditions
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- Improving the accuracy of the nonlocal van der Waals density functional with minimal empiricism
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- A General Boundary Potential for Hybrid QM/MM Simulations of Solvated Biomolecular Systems
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- A Universal Approach to Solvation Modeling
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- The Ionic Work Function and its Role in Estimating Absolute Electrode Potentials
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- Continuum molecular electrostatics, salt effects, and counterion binding—A review of the Poisson–Boltzmann theory and its modifications
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- Towards the elaboration of a QM method to describe molecular solutes under the effect of a very high pressure
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- Reply to “Comments on ‘Performance of COSMO-RS with Sigma Profiles from Different Model Chemistries'”
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- Comment on “Comparison of Predictivities of LogP Calculation Models Based on Experimental Data for 134 Simple Organic Compounds” by Y. Sakuratani, K. Kasai, Y. Noguchi, and J. Yamada,QSAR Comb. Sci. 2007,26, 109–116
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