Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
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August 1999 |
Theoretical p K a calculations with continuum model solvents, alternative protocols to thermodynamic cycles
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May 2014 |
Ionization-Specific Prediction of Blood–Brain Permeability
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January 2009 |
SAR of tertiary carbinamine derived BACE1 inhibitors: Role of aspartate ligand amine pKa in enzyme inhibition
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March 2010 |
Selective imaging and cancer cell death via pH switchable near-infrared fluorescence and photothermal effects
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January 2016 |
Influence of Dissolved Organic Matter on the Environmental Fate of Metals, Nanoparticles, and Colloids
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April 2011 |
Complexation with Dissolved Organic Matter and Solubility Control of Heavy Metals in a Sandy Soil
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November 2002 |
Determination of thiol functional groups on bacteria and natural organic matter in environmental systems
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February 2014 |
Acidity of the Aqueous Rutile TiO 2 (110) Surface from Density Functional Theory Based Molecular Dynamics
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February 2010 |
Predicting the stability of aprotic solvents in Li-air batteries: pKa calculations of aliphatic C–H acids in dimethyl sulfoxide
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February 2013 |
New insights into the structure-property relationship of high-voltage electrolyte components for lithium-ion batteries using the pKa value
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December 2015 |
Predicting the Stability Constants of Metal-Ion Complexes from First Principles
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September 2013 |
Theoretical calculations of stability constants and pKa values of metal complexes in solution: application to pyridoxamine–copper(ii) complexes and their biological implications in AGE inhibition
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January 2013 |
Acidic properties of dissolved organic matter leached from organic layers in temperate forests
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March 1999 |
Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects
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journal
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February 1981 |
Approximate evaluations of the electrostatic free energy and internal energy changes in solution processes
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journal
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March 1982 |
GEPOL: An improved description of molecular surfaces. III. A new algorithm for the computation of a solvent-excluding surface: GEPOL
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journal
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October 1994 |
Continuous surface charge polarizable continuum models of solvation. I. General formalism
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journal
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March 2010 |
Solvent Effects. 5. Influence of Cavity Shape, Truncation of Electrostatics, and Electron Correlation on ab Initio Reaction Field Calculations
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January 1996 |
Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
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March 1998 |
Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model
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April 2003 |
COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
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journal
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January 1993 |
Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena
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journal
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February 1995 |
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
- Marenich, Aleksandr V.; Cramer, Christopher J.; Truhlar, Donald G.
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The Journal of Physical Chemistry B, Vol. 113, Issue 18, p. 6378-6396
https://doi.org/10.1021/jp810292n
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journal
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May 2009 |
Performance of SM6, SM8, and SMD on the SAMPL1 Test Set for the Prediction of Small-Molecule Solvation Free Energies
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journal
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April 2009 |
Applications and validations of the Minnesota density functionals
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journal
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January 2011 |
Are thermodynamic cycles necessary for continuum solvent calculation of pK a s and reduction potentials?
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journal
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January 2015 |
Calculating Free Energy Changes in Continuum Solvation Models
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February 2016 |
A universal approach for continuum solvent pK a calculations: are we there yet?
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journal
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November 2009 |
p K a Calculation of Some Biologically Important Carbon Acids - An Assessment of Contemporary Theoretical Procedures
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January 2009 |
Density Functional Theory Calculation of p K a ’s of Thiols in Aqueous Solution Using Explicit Water Molecules and the Polarizable Continuum Model
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June 2016 |
Improved p K a Prediction of Substituted Alcohols, Phenols, and Hydroperoxides in Aqueous Medium Using Density Functional Theory and a Cluster-Continuum Solvation Model
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June 2017 |
Rationalization of the p K a Values of Alcohols and Thiols Using Atomic Charge Descriptors and Its Application to the Prediction of Amino Acid p K a ’s
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August 2014 |
A Reliable and Efficient First Principles-Based Method for Predicting p K a Values. 1. Methodology
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journal
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January 2010 |
A Reliable and Efficient First Principles-Based Method for Predicting p K a Values. 2. Organic Acids
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journal
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January 2010 |
Møller–Plesset perturbation theory calculations of the pKa values for a range of carboxylic acids
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journal
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January 2006 |
Practical Calculation of Molecular Acidity with the Aid of a Reference Molecule
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journal
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February 2011 |
Resolution of a Challenge for Solvation Modeling: Calculation of Dicarboxylic Acid Dissociation Constants Using Mixed Discrete–Continuum Solvation Models
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May 2012 |
Are Mixed Explicit/Implicit Solvation Models Reliable for Studying Phosphate Hydrolysis? A Comparative Study of Continuum, Explicit and Mixed Solvation Models
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May 2009 |
Optimization of solute cavities and van der Waals parameters inab initio MST-SCRF calculations of neutral molecules
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April 1994 |
Optimization of the cavity size for ab initio MST-SCRF calculations of monovalent ions
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journal
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May 1994 |
Quantum-Chemical Predictions of Absolute Standard Redox Potentials of Diverse Organic Molecules and Free Radicals in Acetonitrile
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journal
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May 2005 |
Solvent polarity scales revisited: a ZINDO-PCM study of the solvatochromism of betaine-30
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journal
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March 2006 |
The H2O2+OH→HO2+H2O reaction in aqueous solution from a charge-dependent continuum model of solvation
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journal
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July 2008 |
Calculation of p K a Values of Nucleobases and the Guanine Oxidation Products Guanidinohydantoin and Spiroiminodihydantoin using Density Functional Theory and a Polarizable Continuum Model
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journal
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December 2008 |
Toward robust computational electrochemical predicting the environmental fate of organic pollutants
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May 2011 |
Theoretical Determination of One-Electron Oxidation Potentials for Nucleic Acid Bases
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journal
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September 2012 |
Assessment of Methodology and Chemical Group Dependences in the Calculation of the p K a for Several Chemical Groups
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journal
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September 2017 |
Cluster-Continuum Calculations of Hydration Free Energies of Anions and Group 12 Divalent Cations
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journal
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December 2012 |
X-ray Structure of a Hg 2+ Complex of Mercuric Reductase (MerA) and Quantum Mechanical/Molecular Mechanical Study of Hg 2+ Transfer between the C-Terminal and Buried Catalytic Site Cysteine Pairs
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journal
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November 2014 |
Prediction of the p K a of Carboxylic Acids Using the ab Initio Continuum-Solvation Model PCM-UAHF
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journal
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July 1998 |
Ab Initio Calculations of Absolute p K a Values in Aqueous Solution I. Carboxylic Acids
- da Silva, Clarissa O.; da Silva, Edilson C.; Nascimento, Marco Antonio Chaer
-
The Journal of Physical Chemistry A, Vol. 103, Issue 50
https://doi.org/10.1021/jp9836473
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journal
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December 1999 |
Density functional theory response to the calculations of pKa values of some carboxylic acids in aqueous solution
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journal
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December 2004 |
p K a Calculations of Aliphatic Amines, Diamines, and Aminoamides via Density Functional Theory with a Poisson−Boltzmann Continuum Solvent Model
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journal
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May 2007 |
Inductive Effects on the Acid Dissociation Constants of Mercaptans 1
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September 1960 |
The Effect of Structure on Mercaptan Dissociation Constants 1
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June 1964 |
Thermodynamics of the Ionization of Some Thiols in Aqueous Solution.
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January 1964 |
Thermodynamic acid dissociation constants of aromatic thiols
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January 1973 |
Ionization constants of water pollutants
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April 1976 |
Nonlinear structure-reactivity correlations. Acyl transfer between sulfur and oxygen nucleophiles
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journal
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January 1977 |
Methylmercury(II) sulfhydryl interactions. Potentiometric determination of the formation constants for complexation of methylmercury(II) by sulfhydryl containing amino acids and related molecules, including glutathione
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journal
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July 1983 |
Comment on “Accurate Experimental Values for the Free Energies of Hydration of H + , OH - , and H 3 O + ”
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December 2005 |
Absolute Potential of the Standard Hydrogen Electrode and the Problem of Interconversion of Potentials in Different Solvents
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journal
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June 2010 |
Aqueous Solvation Free Energies of Ions and Ion−Water Clusters Based on an Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton
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journal
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August 2006 |
van der Waals Volumes and Radii
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journal
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March 1964 |
Theoretical Study of One-Electron Reduction And Oxidation Potentials of N-Heterocyclic Compounds
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journal
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May 2014 |
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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January 1988 |
Density‐functional thermochemistry. III. The role of exact exchange
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journal
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April 1993 |
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
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journal
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November 1994 |
Modeling Flexible Molecules in Solution: A p K a Case Study
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journal
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June 2017 |
GEPOL: An improved description of molecular surfaces. I. Building the spherical surface set
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journal
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October 1990 |
A Symmetry adapted tessellation of the GEPOL surface: applications to molecular properties in solution
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journal
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January 2001 |
New developments in the symmetry-adapted algorithm of the Polarizable Continuum Model
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journal
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January 2003 |
Finite Elements Molecular Surfaces in Continuum Solvent Models for Large Chemical Systems
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journal
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August 2002 |