(Q38222647)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24958074%20AND%20SRC:MED&resulttype=core&format=json

21 March 2020

title

Computational electrochemistry: prediction of liquid-phase reduction potentials (English)

1 reference

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21 March 2020

0 references

3

1 reference

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21 March 2020

Junming Ho

2

1 reference

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21 March 2020

Christopher Cramer

4

1 reference

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21 March 2020

Donald Truhlar

5

1 reference

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21 March 2020

author name string

Aleksandr V Marenich

1

1 reference

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21 March 2020

language of work or name

English

0 references

publication date

24 June 2014

1 reference

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Physical Chemistry Chemical Physics

21 March 2020

published in

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24958074%20AND%20SRC:MED&resulttype=core&format=json

21 March 2020

volume

16

1 reference

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21 March 2020

issue

29

1 reference

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21 March 2020

page(s)

15068-15106

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24958074%20AND%20SRC:MED&resulttype=core&format=json

Computational electrochemistry: aqueous one-electron oxidation potentials for substituted anilines

21 March 2020

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QM/MM methods for biomolecular systems

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Combined Quantum Mechanical and Molecular Mechanical Methods for Calculating Potential Energy Surfaces: Tuned and Balanced Redistributed-Charge Algorithm.

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Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations.

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Conservative Algorithm for an Adaptive Change of Resolution in Mixed Atomistic/Coarse-Grained Multiscale Simulations.

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Adaptive Resolution Simulation (AdResS): A Smooth Thermodynamic and Structural Transition from Atomistic to Coarse Grained Resolution and Vice Versa in a Grand Canonical Fashion

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Hamiltonian adaptive resolution simulation for molecular liquids.

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Conversion constants for redox potentials measured versus different reference electrodes in acetonitrile solutions at 25°C

21 January 2018

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Thermochemistry of proton-coupled electron transfer reagents and its implications

21 January 2018

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One-electron oxidation and reduction potentials of nitroxide antioxidants: a theoretical study

21 January 2018

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Binding energies, lifetimes and implications of bulk and interface solvated electrons in water

21 January 2018

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Electron hydration and ion-electron pairs in water clusters containing trivalent metal ions.

21 January 2018

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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

21 January 2018

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The ionic work function and its role in estimating absolute electrode potentials.

21 January 2018

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Directly relating gas-phase cluster measurements to solution-phase hydrolysis, the absolute standard hydrogen electrode potential, and the absolute proton solvation energy

21 January 2018

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Directly relating reduction energies of gaseous Eu(H2O)n(3+), n = 55-140, to aqueous solution: the absolute SHE potential and real proton solvation energy

21 January 2018

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Electronic effects on the surface potential at the vapor-liquid interface of water.

21 January 2018

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Single-ion solvation free energies and the normal hydrogen electrode potential in methanol, acetonitrile, and dimethyl sulfoxide.

21 January 2018

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Absolute potential of the standard hydrogen electrode and the problem of interconversion of potentials in different solvents.

21 January 2018

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Absolute standard hydrogen electrode potential measured by reduction of aqueous nanodrops in the gas phase

21 January 2018

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SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute−Water Clusters

21 January 2018

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A theoretical analysis of the free-energy profile of the different pathways in the alkaline hydrolysis of methyl formate in aqueous solution

21 January 2018

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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

21 January 2018

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Use of solution-phase vibrational frequencies in continuum models for the free energy of solvation

21 January 2018

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Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

21 January 2018

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Statistical thermodynamics of bond torsional modes: Tests of separable, almost-separable, and improved Pitzer–Gwinn approximations

21 January 2018

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Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: The internal-coordinate multi-structural approximation

21 January 2018

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Quantum Thermochemistry: Multistructural Method with Torsional Anharmonicity Based on a Coupled Torsional Potential

21 January 2018

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Incremental CCSD(T)(F12*)|MP2: A Black Box Method To Obtain Highly Accurate Reaction Energies

21 January 2018

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Water 26-mers Drawn from Bulk Simulations: Benchmark Binding Energies for Unprecedentedly Large Water Clusters and Assessment of the Electrostatically Embedded Three-Body and Pairwise Additive Approximations

21 January 2018

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Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals.

21 January 2018

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A new semi-empirical method of correcting large-scale configuration interaction calculations for incomplete dynamic correlation of electrons

21 January 2018

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Scaling all correlation energy in perturbation theory calculations of bond energies and barrier heights

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21 January 2018

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Multi-Coefficient Correlation Method for Quantum Chemistry

21 January 2018

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The Gaussian-2 method with proper dissociation, improved accuracy, and less cost

21 January 2018

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Multi-coefficient Gaussian-3 method for calculating potential energy surfaces

21 January 2018

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MC-QCISD: Multi-Coefficient Correlation Method Based on Quadratic Configuration Interaction with Single and Double Excitations

21 January 2018

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Robust and Affordable Multicoefficient Methods for Thermochemistry and Thermochemical Kinetics: The MCCM/3 Suite and SAC/3

21 January 2018

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Doubly Hybrid Meta DFT: New Multi-Coefficient Correlation and Density Functional Methods for Thermochemistry and Thermochemical Kinetics

21 January 2018

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The correlation consistent composite approach (ccCA): an alternative to the Gaussian-n methods

21 January 2018

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The 6-31B(d) basis set and the BMC-QCISD and BMC-CCSD multicoefficient correlation methods

21 January 2018

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Should contemporary density functional theory methods be used to study the thermodynamics of radical reactions?

21 January 2018

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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other fun

21 January 2018

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Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics.

21 January 2018

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Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

21 January 2018

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How Well Can New-Generation Density Functionals Describe the Energetics of Bond-Dissociation Reactions Producing Radicals?

21 January 2018

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Density Functional Theory for Reaction Energies: Test of Meta and Hybrid Meta Functionals, Range-Separated Functionals, and Other High-Performance Functionals

21 January 2018

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Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance

21 January 2018

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Spline Implementation of Generalized Gradient Approximations to the Exchange-Correlation Functional and Study of the Sensitivity of Density Functional Accuracy to Localized Domains of the Reduced Density Gradient

21 January 2018

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Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry

21 January 2018

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Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

21 January 2018

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M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics

21 January 2018

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21 January 2018

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Accurate calculation of absolute one-electron redox potentials of some para-quinone derivatives in acetonitrile.

21 January 2018

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First-principles prediction of rate coefficients for free-radical cyclization reactions at selenium.

21 January 2018

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Accurate methods for large molecular systems

21 January 2018

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The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry

21 January 2018

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The importance of three-body terms in the fragment molecular orbital method

21 January 2018

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Extending the power of quantum chemistry to large systems with the fragment molecular orbital method

21 January 2018

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Exploring chemistry with the fragment molecular orbital method

21 January 2018

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The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field

21 January 2018

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X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water

21 January 2018

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Electrostatically Embedded Many-Body Expansion for Large Systems, with Applications to Water Clusters

21 January 2018

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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

21 January 2018

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Ab initio investigation of benzene clusters: molecular tailoring approach

21 January 2018

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Screened Electrostatically Embedded Many-Body Method

21 January 2018

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Practical quantum mechanics-based fragment methods for predicting molecular crystal properties

21 January 2018

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Electrostatically Embedded Molecular Tailoring Approach and Validation for Peptides

21 January 2018

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Generalized energy-based fragmentation approach for computing the ground-state energies and properties of large molecules.

21 January 2018

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Thermochemical Fragment Energy Method for Biomolecules: Application to a Collagen Model Peptide.

21 January 2018

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Quantum mechanical continuum solvation models.

21 January 2018

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Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

21 January 2018

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Generalized born fragment charge model for solvation effects as a function of reaction coordinate

21 January 2018

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Semianalytical treatment of solvation for molecular mechanics and dynamics

21 January 2018

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General parameterized SCF model for free energies of solvation in aqueous solution

21 January 2018

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Electrostatic component of solvation: Comparison of SCRF continuum models

21 January 2018

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Density functional solvation model based on CM2 atomic charges

21 January 2018

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Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model

21 January 2018

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Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model.

21 January 2018

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Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric Theory

21 January 2018

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COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

21 January 2018

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Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges

21 January 2018

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Universal Solvation Model Based on the Generalized Born Approximation with Asymmetric Descreening.

21 January 2018

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Generalized Born Solvation Model SM12.

21 January 2018

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Generalized born models of macromolecular solvation effects

21 January 2018

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Effective Born radii in the generalized Born approximation: the importance of being perfect

21 January 2018

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A universal approach to solvation modeling.

21 January 2018

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Reply to Comment on “A Universal Approach to Solvation Modeling”

21 January 2018

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Perspective on Foundations of Solvation Modeling: The Electrostatic Contribution to the Free Energy of Solvation

21 January 2018

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Quantum-chemical predictions of absolute standard redox potentials of diverse organic molecules and free radicals in acetonitrile

21 January 2018

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One-electron reduction potential for oxygen- and sulfur-centered organic radicals in protic and aprotic solvents

21 January 2018

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Experimental and theoretical studies of the redox potentials of cyclic nitroxides

21 January 2018

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Ab initio evaluation of the thermodynamic and electrochemical properties of alkyl halides and radicals and their mechanistic implications for atom transfer radical polymerization

21 January 2018

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Determination of the absolute redox potential of Rutin: experimental and theoretical studies.

21 January 2018

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Accurate redox potentials of mononuclear iron, manganese, and nickel model complexes*.

21 January 2018

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Experimental and theoretical studies of redox reactions of o-chloranil in aqueous solution.

21 January 2018

1 reference

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Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

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Toward robust computational electrochemical predicting the environmental fate of organic pollutants

21 January 2018

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Molpro: a general-purpose quantum chemistry program package

21 January 2018

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The one-electron transfer redox potentials of free radicals. I. The oxygen/superoxide system

21 January 2018

1 reference

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Kinetics and mechanism of the comproportionation reaction between oxoammonium cation and hydroxylamine derived from cyclic nitroxides

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Kinetic and thermodynamic properties of the aminoxyl (NH2O*) radical

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Structure-activity relationship of cyclic nitroxides as SOD mimics and scavengers of nitrogen dioxide and carbonate radicals

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Critical Evaluation of Implicit Solvent Models for Predicting Aqueous Oxidation Potentials of Neutral Organic Compounds

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Calculation of one-electron redox potentials revisited. Is it possible to calculate accurate potentials with density functional methods?

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Inclusion of quantum-mechanical vibrational energy in reactive potentials of mean force

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Dynamics and dissipation in enzyme catalysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Empirical force fields for biological macromolecules: overview and issues.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Frozen Density Functional Free Energy Simulations of Redox Proteins: Computational Studies of the Reduction Potential of Plastocyanin and Rusticyanin

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Combined quantum mechanical and molecular mechanical simulations of one- and two-electron reduction potentials of flavin cofactor in water, medium-chain acyl-CoA dehydrogenase, and cholesterol oxidase

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Calculating chemically accurate redox potentials for engineered flavoproteins from classical molecular dynamics free energy simulations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

A classical point charge model study of system size dependence of oxidation and reorganization free energies in aqueous solution

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Electronic structure and solvation of copper and silver ions: a theoretical picture of a model aqueous redox reaction.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Theoretical determination of the standard reduction potentials of pheophytin-a in N,N-dimethyl formamide and membrane

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Free energies for biological electron transfer from QM/MM calculation: method, application and critical assessment.

21 January 2018

1 reference

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Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Theoretical determination of the redox potentials of NRH:quinone oxidoreductase 2 using quantum mechanical/molecular mechanical simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Free energy via molecular simulation: applications to chemical and biomolecular systems

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Molecular dynamics simulation in the grand canonical ensemble.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Generalized transition state theory in terms of the potential of mean force

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Free-energy surfaces for liquid-phase reactions and their use to study the border between concerted and nonconcerted alpha,beta-elimination reactions of esters and thioesters

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Chemical kinetics and mechanisms of complex systems: a perspective on recent theoretical advances

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Cobalt-porphyrin catalyzed electrochemical reduction of carbon dioxide in water. 2. Mechanism from first principles.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Alignment of electronic energy levels at electrochemical interfaces

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

A Polarizable QM/MM Explicit Solvent Model for Computational Electrochemistry in Water.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

High‐Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Diabatic free energy curves and coordination fluctuations for the aqueous Ag+Ag2+ redox couple: a biased Born-Oppenheimer molecular dynamics investigation.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Ab initio molecular dynamics for molecules with variable numbers of electrons.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

On the Theory of Oxidation‐Reduction Reactions Involving Electron Transfer. I

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Exchange reactions and electron transfer reactions including isotopic exchange. Theory of oxidation-reduction reactions involving electron transfer. Part 4.—A statistical-mechanical basis for treating contributions from solvent, ligands, and inert

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

ON THE THEORY OF OXIDATION—REDUCTION REACTIONS INVOLVING ELECTRON TRANSFER. V. COMPARISON AND PROPERTIES OF ELECTROCHEMICAL AND CHEMICAL RATE CONSTANTS1

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Determination of redox potentials for the Watson-Crick base pairs, DNA nucleosides, and relevant nucleoside analogues.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Can electrophilicity act as a measure of the redox potential of first-row transition metal ions?

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Differential tuning of the electron transfer parameters in 1,3,5-triarylpyrazolines: a rational design approach for optimizing the contrast ratio of fluorescent probes

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Efficient computational methods for accurately predicting reduction potentials of organic molecules.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Experimental and computed absolute redox potentials of polycyclic aromatic hydrocarbons are highly linearly correlated over a wide range of structures and potentials

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Reactivity of alkyl polyhalides toward granular iron: development of QSARs and reactivity cross correlations for reductive dehalogenation

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Expanding and testing a computational method for predicting the ground state reduction potentials of organic molecules on the basis of empirical correlation to experiment

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Optimizing electron transfer mediators based on arylimidazoles by ring fusion: synthesis, electrochemistry, and computational analysis of 2-aryl-1-methylphenanthro[9,10-d]imidazoles

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Computational Electrochemistry: The Aqueous Ru3+|Ru2+Reduction Potential

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

The Minnesota Density Functionals and their Applications to Problems in Mineralogy and Geochemistry

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Construction of Pourbaix Diagrams for Ruthenium-Based Water-Oxidation Catalysts by Density Functional Theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Density functional and reduction potential calculations of Fe4S4 clusters.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

The reduction potential of nitric oxide (NO) and its importance to NO biochemistry.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Theoretical reduction potentials for nitrogen oxides from CBS-QB3 energetics and (C)PCM solvation calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Switching radical stability by pH-induced orbital conversion

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Heterobimetallic dioxygen activation: synthesis and reactivity of mixed Cu-Pd and Cu-Pt bis(mu-oxo) complexes

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Influence of the heteroatom size on the redox potentials of selected polyoxoanions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Structure, properties and reactivity of polyoxometalates: a theoretical perspective

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Quantum chemical characterization of the generation of high-valent oxoruthenium species of Keggin type polyoxometalates: electronic structure and bonding features

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Predicting the electrochemical behavior of lithium nitrite in acetonitrile with quantum chemical methods

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Redox energetics of hypercloso boron hydrides B(n)H(n) (n = 6-13) and B12X12 (X = F, Cl, OH, and CH3).

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Theoretical actinide molecular science

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Reductive dechlorination of hexachloroethane in the environment: mechanistic studies via computational electrochemistry.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Reductive dechlorination of 1,1,2,2-tetrachloroethane

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Substituent effects on nitrogen isotope fractionation during abiotic reduction of nitroaromatic compounds

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Variability of nitrogen isotope fractionation during the reduction of nitroaromatic compounds with dissolved reductants

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Accurate oxidation potentials of benzene and biphenyl derivatives via electron-transfer equilibria and transient kinetics.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

DFT study on the standard electrode potentials of imidazole, tetrathiafulvalene, and tetrathiafulvalene-imidazole

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

The Pt-catalyzed ethylene hydroamination by aniline: a computational investigation of the catalytic cycle

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Prediction of redox potentials of adrenaline and its supramolecular complex with glycine: theoretical and experimental studies

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Calculation of the redox properties of aromatics and prediction of their coupling mechanism and oligomer redox properties.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Manipulation of microbial extracellular electron transfer by changing molecular structure of phenazine-type redox mediators

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Theoretical Determination of One-Electron Oxidation Potentials for Nucleic Acid Bases.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Computational prediction of one-electron reduction potentials and acid dissociation constants for guanine oxidation intermediates and products

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Calculation of electron affinities of polycyclic aromatic hydrocarbons and solvation energies of their radical anion.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Electrochemical and theoretical investigation of corannulene reduction processes

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Simple and accurate correlation of experimental redox potentials and DFT-calculated HOMO/LUMO energies of polycyclic aromatic hydrocarbons

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Improved density functional description of the electrochemistry and structure-property descriptors of substituted flavins

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Interplay of flavin's redox states and protein dynamics: an insight from QM/MM simulations of dihydronicotinamide riboside quinone oxidoreductase 2.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Organocatalytic Dakin Oxidation by Nucleophilic Flavin Catalysts

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

First and Second One-Electron Reduction of Lumiflavin in Water-A First Principles Molecular Dynamics Study

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Quantum chemical modeling of the reduction of quinones

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Factors Controlling Regioselectivity in the Reduction of Polynitroaromatics in Aqueous Solution

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Electrochemical one-electron oxidation of low-generation polyamidoamine-type dendrimers with a 1,4-phenylenediamine core.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Combined quantum mechanical and molecular mechanics studies of the electron-transfer reactions involving carbon tetrachloride in solution

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Free energies for degradation reactions of 1,2,3-trichloropropane from ab initio electronic structure theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Bridging the Gap between Electrochemical and Organometallic Activation: Benzyl Chloride Reduction at Silver Cathodes

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Mechanism of carbon-halogen bond reductive cleavage in activated alkyl halide initiators relevant to living radical polymerization: theoretical and experimental study.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Yb@C2n (n = 40, 41, 42): new fullerene allotropes with unexplored electrochemical properties

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Effect of N-substituents on redox, optical, and electronic properties of naphthalene bisimides used for field-effect transistors fabrication

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Origin and scope of long-range stabilizing interactions and associated SOMO-HOMO conversion in distonic radical anions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Density functional theory studies of the extent of hole delocalization in one-electron oxidized adenine and guanine base stacks

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Electrooxidation of homogentisic acid in aqueous and mixed solvent solutions: experimental and theoretical studies

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Theoretical study of the oxidation of phenolates by the [Cu2O2(N,N'-di-tert-butylethylenediamine)2]2+ complex

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

First-principle protocol for calculating ionization energies and redox potentials of solvated molecules and ions: theory and application to aqueous phenol and phenolate

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Electron capture by the thiyl radical and disulfide bond: ligand effects on the reduction potential.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Free energy calculations on disulfide bridges reduction in proteins by combining ab initio and molecular mechanics methods

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Accessing molecular memoryvia a disulfide switch

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Why is the reduction of NO in cytochrome c dependent nitric oxide reductase (cNOR) not electrogenic?

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

N-O bond cleavage mechanism(s) in nitrous oxide reductase

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Theoretical studies on the redox potentials of Fe dinuclear complexes as models for hydrogenase

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

DFT calculations of comparative energetics and ENDOR/Mössbauer properties for two protonation states of the iron dimer cluster of ribonucleotide reductase intermediate X.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Density functional theory analysis of structure, energetics, and spectroscopy for the Mn-Fe active site of Chlamydia trachomatis ribonucleotide reductase in four oxidation states

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Understanding Rubredoxin Redox Potentials: Role of H-Bonds on Model Complexes

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Effect of protein environment on electronically excited and ionized states of the green fluorescent protein chromophore.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Geometric and electrostatic study of the [4Fe-4S] cluster of adenosine-5'-phosphosulfate reductase from broken symmetry density functional calculations and extended X-ray absorption fine structure spectroscopy.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Co+-H interaction inspired alternate coordination geometries of biologically important cob(I)alamin: possible structural and mechanistic consequences for methyltransferases

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Computational Study of the pKa Values of Potential Catalytic Residues in the Active Site of Monoamine Oxidase B.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Can the local enzyme scaffold act as an H-donor for a Co(I)H bond formation? The curious case of methionine synthase-bound cob(I)alamin

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

A combined computational and experimental study on DNA-photocleavage of Ru(II) polypyridyl complexes [Ru(bpy)2(L)]2+ (L = pip, o-mopip and p-mopip).

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Thermodynamic role of glutathione oxidation by peroxide and peroxybicarbonate in the prevention of Alzheimer's disease and cancer.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

One-electron standard reduction potentials of nitroaromatic and cyclic nitramine explosives

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Charge transport in molecular electronic junctions: compression of the molecular tunnel barrier in the strong coupling regime

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Rhodanine dyes for dye-sensitized solar cells : spectroscopy, energy levels and photovoltaic performance

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Electronic structure of the water-oxidation catalyst [(bpy)2(OHx)RuORu(OHy)(bpy)2]z+: weak coupling between the metal centers is preferred over strong coupling.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Mechanisms of water oxidation from the blue dimer to photosystem II.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Ru complexes that can catalytically oxidize water to molecular dioxygen

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Characterization of redox states of Ru(OH(2))(Q)(tpy)(2+) (Q = 3,5-di-tert-butyl-1,2-benzoquinone, tpy = 2,2':6',2''-terpyridine) and related species through experimental and theoretical studies.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

The Ru-Hbpp water oxidation catalyst.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

The cis-[RuII(bpy)2(H2O)2]2+ Water-Oxidation Catalyst Revisited

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Water oxidation on pure and doped hematite (0001) surfaces: prediction of Co and Ni as effective dopants for electrocatalysis.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Quantum chemical characterization of the mechanism of an iron-based water oxidation catalyst

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Highly efficient and robust molecular ruthenium catalysts for water oxidation.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

A Ru(II) bis-terpyridine-like complex that catalyzes water oxidation: the influence of steric strain

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Water oxidation mechanism for synthetic Co-oxides with small nuclearity

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Electrocatalysis: theory and experiment at the interface

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Theoretical elucidation of the competitive electro-oxidation mechanisms of formic acid on Pt(111).

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Insights into electrocatalysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Calculated phase diagrams for the electrochemical oxidation and reduction of water over Pt(111).

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Meta-Generalized Gradient Approximation Exchange-Correlation Functional, M06-L.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Thermodynamics and kinetics of CO2, CO, and H+ binding to the metal centre of CO2 reduction catalysts

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Density functional theory for transition metals and transition metal chemistry

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Hydration of copper(II): new insights from density functional theory and the COSMO solvation model.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

The missing term in effective pair potentials

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: fractional electron approach.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Single-ion reorganization free energy of aqueous Ru(bpy)32+/3+ and Ru(H2O)62+/3+ from photoemission spectroscopy and density functional molecular dynamics simulation

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Characterization of Co-C bonding in dichlorovinylcobaloxime complexes.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Characterization of the structure and reactivity of monocopper-oxygen complexes supported by β-diketiminate and anilido-imine ligands

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Electronic tuning of β-diketiminate ligands with fluorinated substituents: effects on the O2-reactivity of mononuclear Cu(i) complexes

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Probing the mechanism of hypoxia selectivity of copper bis(thiosemicarbazonato) complexes: DFT calculation of redox potentials and absolute acidities in solution

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Helicate extension as a route to molecular wires

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Structural, spectroscopic, and redox consequences of a central ligand in the FeMoco of nitrogenase: a density functional theoretical study

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Neutral and reduced Roussin's red salt ester [Fe(2)(mu-RS)(2)(NO)(4)] (R = n-Pr, t-Bu, 6-methyl-2-pyridyl and 4,6-dimethyl-2-pyrimidyl): synthesis, X-ray crystal structures, spectroscopic, electrochemical and density functional theoretical investiga

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Mechanism of electrocatalytic hydrogen production by a di-iron model of iron-iron hydrogenase: a density functional theory study of proton dissociation constants and electrode reduction potentials

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

DFT calculations for intermediate and active states of the diiron center with a tryptophan or tyrosine radical in Escherichia coli ribonucleotide reductase

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Spectroscopic and computational investigation of second-sphere contributions to redox tuning in Escherichia coli iron superoxide dismutase.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Insights into the mechanism of O₂ formation and release from the Mn₄O₄L₆ "cubane" cluster

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Computational Density Functional Study of Polypyrrolic Macrocycles: Analysis of Actinyl-Oxo to 3d Transition Metal Bonding

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

A Density Functional Theory Based Protocol to Compute the Redox Potential of Transition Metal Complex with the Correction of Pseudo-Counterion: General Theory and Applications.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Frontier orbital engineering of photo-hydrogen-evolving molecular devices: a clear relationship between the H2-evolving activity and the energy level of the LUMO.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Electrochemical proton-coupled electron transfer of an osmium aquo complex: theoretical analysis of asymmetric tafel plots and transfer coefficients

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Electrochemical, spectroscopic and theoretical studies of a simple bifunctional cobalt corrole catalyst for oxygen evolution and hydrogen production

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Structure and redox behavior of iron oxophlorin and role of electron transfer in the heme degradation process.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Understanding the redox properties of dinuclear ruthenium(II) complexes by a joint experimental and theoretical analysis.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

A protocol to evaluate one electron redox potential for iron complexes

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Calculations of One-Electron Redox Potentials of Oxoiron(IV) Porphyrin Complexes

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

A change in the oxidation state of iron: scandium is not innocent

21 January 2018

1 reference

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Insights into properties and energetics of iron-sulfur proteins from simple clusters to nitrogenase

21 January 2018

1 reference

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Calculation of the Redox Potential of the Protein Azurin and Some Mutants

21 January 2018

1 reference

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Geometric and electronic structures of manganese-substituted iron superoxide dismutase

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Coupled redox potentials in manganese and iron superoxide dismutases from reaction kinetics and density functional/electrostatics calculations

21 January 2018

1 reference

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Proton-coupled electron transfer

21 January 2018

1 reference

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Proton-coupled electron transfer

21 January 2018

1 reference

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Thermodynamic and kinetic hydricity of ruthenium(II) hydride complexes.

21 January 2018

1 reference

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Ruthenium-catalyzed selective and efficient oxygenation of hydrocarbons with water as an oxygen source

21 January 2018

1 reference

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Molecular chemistry of consequence to renewable energy.

21 January 2018

1 reference

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Quantum chemical characterization of the mechanism of a supported cobalt-based water oxidation catalyst

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

DFT characterization on the mechanism of water splitting catalyzed by single-Ru-substituted polyoxometalates

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Water oxidation mechanism in photosystem II, including oxidations, proton release pathways, O-O bond formation and O2 release

21 January 2018

1 reference

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Water oxidation catalysis with nonheme iron complexes under acidic and basic conditions: homogeneous or heterogeneous?

21 January 2018

1 reference

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Assessment of density functional methods for reaction energetics: iridium-catalyzed water oxidation as case study

21 January 2018

1 reference

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Mononuclear ruthenium-water oxidation catalysts: discerning between electronic and hydrogen-bonding effects

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Electrocatalytic water oxidation with a copper(II) polypeptide complex.

21 January 2018

1 reference

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Copper(II) catalysis of water oxidation

21 January 2018

1 reference

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Electronic Structure of Oxidized Complexes Derived fromcis-[RuII(bpy)2(H2O)2]2+and Its Photoisomerization Mechanism

21 January 2018

1 reference

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21 January 2018

1 reference

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Synthesis, Structure, and Electronic Properties of RuN6 Dinuclear Ru-Hbpp Complexes

21 January 2018

1 reference

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Experimental and quantum chemical characterization of the water oxidation cycle catalysed by [RuII(damp)(bpy)(H2O)]2+

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Mechanisms of Photoisomerization and Water-Oxidation Catalysis of Mononuclear Ruthenium(II) Monoaquo Complexes

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP01572J

Mechanistic analysis of water oxidation catalyzed by mononuclear copper in aqueous bicarbonate solutions

21 January 2018

1 reference

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Theoretical investigation of the activity of cobalt oxides for the electrochemical oxidation of water

21 January 2018

1 reference

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Computational and experimental study of the mechanism of hydrogen generation from water by a molecular molybdenum-oxo electrocatalyst

21 January 2018

1 reference

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Computational studies of modified [Fe3S4] clusters: why iron is optimal

21 January 2018

1 reference

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Chapter 10 The Effective Fragment Potential: A General Method for Predicting Intermolecular Interactions

21 January 2018

1 reference

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Ion sizes and finite-size corrections for ionic-solvation free energies

21 January 2018

1 reference

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Successes and failures of DFT functionals in acid/base and redox reactions of organic and biochemical interest

21 January 2018

1 reference

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Electronic Structures and Spectroscopy of the Electron Transfer Series [Fe(NO)L2]z(z= 1+, 0, 1–, 2–,3–; L = Dithiolene)

21 January 2018

1 reference

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Electronic and Molecular Structures of the Members of the Electron Transfer Series [Cr(tbpy)3]n(n= 3+, 2+, 1+, 0): An X-ray Absorption Spectroscopic and Density Functional Theoretical Study

21 January 2018

1 reference

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A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

21 January 2018

1 reference

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The oxidation of tyrosine and tryptophan studied by a molecular dynamics normal hydrogen electrode

21 January 2018

1 reference

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Density‐functional Theory on the Oxidation Potentials and Geometry Parameters of Thioxanthen Derivatives: Theory and Experiment

21 January 2018

1 reference

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Experimental and theoretical study of the p- and n-doped states of alkylsulfanyl octithiophenes

21 January 2018

1 reference

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Toward a Practical Method for Adaptive QM/MM Simulations

21 January 2018

1 reference

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Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds

21 January 2018

1 reference

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Computing redox potentials for dyes used inp-type dye-sensitized solar cells

21 January 2018

1 reference

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Photochemical Reduction of Carbon Dioxide Catalyzed by a Ruthenium-Substituted Polyoxometalate

21 January 2018

1 reference

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Adaptive resolution molecular dynamics simulation through coupling to an internal particle reservoir

21 January 2018

1 reference

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How to access structure and dynamics of solutions: The capabilities of computational methods (Special Topic Article)

21 January 2018

1 reference

20 August 2023

https://opencitations.net/index/coci/api/v1/citations/10.1351/PAC200678030525

Identifiers

DOI

10.1039/C4CP01572J

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24958074%20AND%20SRC:MED&resulttype=core&format=json

21 March 2020

1 reference