Bridging the Experiment-Calculation Divide: Machine Learning Corrections to Redox Potential Calculations in Implicit and Explicit Solvent Models

Machine learning of free energies in chemical compound space using ensemble representations: Reaching experimental uncertainty for solvation

(2021) Jan Weinreich et al.   JOURNAL OF CHEMICAL PHYSICS

A Computational Protocol Combining DFT and Cheminformatics for Prediction of pH-Dependent Redox Potentials

(2021) Rocco Peter Fornari et al.   MOLECULES

Accurate Multiobjective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization

(2020) Jon Paul Janet et al.   ACS Central Science

Benchmark Study of Electrochemical Redox Potentials Calculated with Semi-empirical and DFT Methods

(2020) Hagen Neugebauer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Redox Potentials of Polyoxometalates from an Implicit Solvent Model and QM/MM Molecular Dynamics

(2020) E. Falbo et al.   Journal of Physical Chemistry C

Experimental Validation of a Computational Screening Approach to Predict Redox Potentials for a Diverse Variety of Redox-Active Organic Molecules

(2020) Alexandra R. McNeill et al.   Journal of Physical Chemistry C

Molecular structure–redox potential relationship for organic electrode materials: density functional theory–Machine learning approach

(2020) O. Allam et al.   Materials Today Energy

Machine Learning Properties of Electrolyte Additives: A Focus on Redox Potentials

(2020) Yun Zhang et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Global optimization of chemical cluster structures: Methods, applications, and challenges

(2020) Jun Zhang et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A Mixed Quantum Chemistry/Machine Learning Approach for the Fast and Accurate Prediction of Biochemical Redox Potentials and Its Large-Scale Application to 315 000 Redox Reactions

(2019) Adrian Jinich et al.   ACS Central Science

Ergodicity-Breaking in Thermal Biological Electron Transfer? Cytochrome C Revisited

(2019) Xiuyun Jiang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Machine Learning-Guided Approach for Studying Solvation Environments

(2019) Yasemin Basdogan et al.   Journal of Chemical Theory and Computation

Explicit Solvation Matters: Performance of QM/MM Solvation Models in Nucleophilic Addition

(2018) Jelle M. Boereboom et al.   Journal of Chemical Theory and Computation

Multistep Explicit Solvation Protocol for Calculation of Redox Potentials

(2018) Cody M. Sterling et al.   Journal of Chemical Theory and Computation

Redox Potentials from Ab Initio Molecular Dynamics and Explicit Entropy Calculations: Application to Transition Metals in Aqueous Solution

(2017) Miguel A. Caro et al.   Journal of Chemical Theory and Computation

Comparison of Implicit and Explicit Solvent Models for the Calculation of Solvation Free Energy in Organic Solvents

(2017) Jin Zhang et al.   Journal of Chemical Theory and Computation

Theory and Electrochemistry of Cytochrome c

(2017) Salman S. Seyedi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

MCPB.py: A Python Based Metal Center Parameter Builder

(2016) Pengfei Li et al.   Journal of Chemical Information and Modeling

Geometry optimization made simple with translation and rotation coordinates

(2016) Lee-Ping Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Adiabatic Approximation in Explicit Solvent Models of RedOx Chemistry

(2016) Valérie Vaissier et al.   Journal of Chemical Theory and Computation

Redox flow batteries go organic

(2016) Wei Wang et al.   Nature Chemistry

Polarizability of the active site of cytochrome c reduces the activation barrier for electron transfer

(2016) Mohammadhasan Dinpajooh et al.   Scientific Reports

Recent Advances in the Theory and Molecular Simulation of Biological Electron Transfer Reactions

(2015) Jochen Blumberger   CHEMICAL REVIEWS

Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models

(2015) Fang Liu et al.   Journal of Chemical Theory and Computation

Accurate Prediction of One-Electron Reduction Potentials in Aqueous Solution by Variable-Temperature H-Atom Addition/Abstraction Methodology

(2015) Daniel Bím et al.   Journal of Physical Chemistry Letters

XSEDE: Accelerating Scientific Discovery

(2014) John Towns et al.   COMPUTING IN SCIENCE & ENGINEERING

Computational electrochemistry: prediction of liquid-phase reduction potentials

(2014) Aleksandr V. Marenich et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Visible Light Photoredox Catalysis with Transition Metal Complexes: Applications in Organic Synthesis

(2013) Christopher K. Prier et al.   CHEMICAL REVIEWS

Assessing Solvation Effects on Chemical Reactions with Globally Optimized Solvent Clusters

(2013) Yan Li et al.   CHEMPHYSCHEM

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

(2013) Toru Matsui et al.   Journal of Chemical Theory and Computation

An extensible interface for QM/MM molecular dynamics simulations with AMBER

(2013) Andreas W. Götz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

(2012) Lee-Ping Wang et al.   Journal of Chemical Theory and Computation

Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein

(2012) Christine M. Isborn et al.   Journal of Chemical Theory and Computation

First-Principle Protocol for Calculating Ionization Energies and Redox Potentials of Solvated Molecules and Ions: Theory and Application to Aqueous Phenol and Phenolate

(2012) Debashree Ghosh et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Reduction of Systematic Uncertainty in DFT Redox Potentials of Transition-Metal Complexes

(2012) Steven J. Konezny et al.   Journal of Physical Chemistry C

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: The switching/Gaussian approach

(2010) Adrian W. Lange et al.   JOURNAL OF CHEMICAL PHYSICS

Ferroelectric Hydration Shells around Proteins: Electrostatics of the Protein−Water Interface

(2010) David N. LeBard et al.   JOURNAL OF PHYSICAL CHEMISTRY B

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Calculation of One-Electron Redox Potentials Revisited. Is It Possible to Calculate Accurate Potentials with Density Functional Methods?

(2009) Lindsay E. Roy et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2008) Xiancheng Zeng et al.   JOURNAL OF CHEMICAL PHYSICS