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Critical Evaluation of Implicit Solvent Models for Predicting Aqueous Oxidation Potentials of Neutral Organic Compounds
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inferred← citeshttps://doi.org/10.1007/s00214-023-03002-yopenalex-snapshot
Theoretical prediction for redox potentials of oxygen-centered organic anions in aprotic solvents
inferred← citeshttps://doi.org/10.1007/s00894-017-3563-xopenalex-snapshot
Solvent effect on the degree of (a)synchronicity in polar Diels-Alder reactions from the perspective of the reaction force constant analysis
inferred← citeshttps://doi.org/10.1007/s00894-020-4331-xopenalex-snapshot
Linear correlation models for the redox potential of organic molecules in aqueous solutions
inferred← citeshttps://doi.org/10.1007/s00894-023-05817-9openalex-snapshot
DFT investigation on the structural and vibrational behaviours of the non-protein amino acids in hybrid explicit/continuum solvent: a case of the zwitterions γ-aminobutyric and α − aminoisobutyric acids
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π-π stacking interactions in tryptophan-lumiflavin-tyrosine: a structural model for riboflavin insertion into riboflavin-binding protein
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Phenanthrenequinone (PQ)-based cathodes for lithium-ion batteries (LIBs): DFT insights into the role of NO2 position on electrochemical performance
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Noniterative solvation energy method based on atomic charges
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Recent advances in solvation modeling applications: Chemical properties, reaction mechanisms and catalysis
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Phenolate-based bioactive compounds: Design, delivery and biomedical applications
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DFT predictions of the oxidation potential of organic dyes for opto-electronic devices
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Revisiting the scavenging activity of glutathione: Free radicals diversity and reaction mechanisms
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Mechanism and kinetics of chlorothalonil reaction with atmospheric oxidants
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Dual-site binding of BPA analogs to thyroid receptor alpha: A comprehensive computational study with relevance to autoimmunity and toxicological assessment
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The corrosion properties of ferritic stainless steel with varying Cr and Mo contents in the early stages of a simulated proton exchange membrane fuel cell environment investigated using experimental and joint calculation method HKD
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The redox potential of the phenyl radical/anion couple and the effect thereon of the lithium cation: A computational study
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Experimental and theoretical insights into the electrooxidation pathway of azo-colorants on glassy carbon electrode
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1,1-Dimethylpyrrolidinium tetrafluoroborate as novel salt for high-voltage electric double-layer capacitors
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Reliable reduction potentials of diaryliodonium cations and aryl radicals in acetonitrile from high-level ab initio computations
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Enhancing the understanding of the redox properties of lithium-inserted anthraquinone derivatives by regulating molecular structure
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DFT investigation on the metabolic mechanisms of theophylline by cytochrome P450 monooxygenase
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Ethyltrioxorhenium – Catalytic application and decomposition pathways
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2019.04.010openalex-snapshot
Theoretical investigation on the palladium-catalyzed diastereoselective oxidative carbocyclization of enallenes assisted by hydroxyl group
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Improving the efficiency of dye-sensitized solar cells based on BODIPY dye and its analogous: The synergistic effect of benzo fusion and phenyl substitution
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Synergistic regulation of charge transport in polar dye sensitizers for solar cells via dicyano and imine moieties
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A combined experimental/theoretical approach to accelerated fuel cell development by quantitative prediction of redox potentials
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Integrated AI-driven framework for precise prediction of electrolyte additive oxidation potentials in lithium-ion batteries
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Exploring the antioxidant potential of hydroxychalcones: A comprehensive investigation integrating theoretical and experimental analyses
inferred← citeshttps://doi.org/10.1016/j.orgel.2018.10.038openalex-snapshot
Computational prediction for oxidation and reduction potentials of organic molecules used in organic light-emitting diodes
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Recent theoretical progress in the organic/metal-organic sensitizers as the free dyes, dye/TiO2 and dye/electrolyte systems; Structural modifications and solvent effects on their performance
inferred← citeshttps://doi.org/10.1016/j.saa.2023.123704openalex-snapshot
A combined experimental-molecular modeling study of crown ether europium complexes: Effects of the coordinated anion on structural and luminescence properties
inferred← citeshttps://doi.org/10.1016/j.saa.2025.127030openalex-snapshot
Quinolone-functionalized glycine dipeptides: TPA enhancement and charge transfer mechanism
inferred← citeshttps://doi.org/10.1021/acs.accounts.8b00610openalex-snapshot
Micropollutant Oxidation Studied by Quantum Chemical Computations: Methodology and Applications to Thermodynamics, Kinetics, and Reaction Mechanisms
inferred← citeshttps://doi.org/10.1021/acs.chemmater.0c00768openalex-snapshot
Quantum Chemistry-Informed Active Learning to Accelerate the Design and Discovery of Sustainable Energy Storage Materials
inferred← citeshttps://doi.org/10.1021/acs.chemmater.5b04053openalex-snapshot
Tuning the Stability of Organic Active Materials for Nonaqueous Redox Flow Batteries via Reversible, Electrochemically Mediated Li+ Coordination
inferred← citeshttps://doi.org/10.1021/acs.energyfuels.7b00416openalex-snapshot
Toward the Accurate Prediction of Liquid Phase Oxidation of Aromatics: A Detailed Kinetic Mechanism for Toluene Autoxidation
inferred← citeshttps://doi.org/10.1021/acs.est.1c02556openalex-snapshot
Structure–Energetics–Property Relationships Support Computational Design of Photodegradable Pesticides
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00159openalex-snapshot
Predicting Oxidation Potentials with DFT-Driven Machine Learning
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c01267openalex-snapshot
Ionization Energies and Redox Potentials of Hydrated Transition Metal Ions: Evaluation of Domain-Based Local Pair Natural Orbital Coupled Cluster Approaches
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00355openalex-snapshot
Unlocking the Potential: Predicting Redox Behavior of Organic Molecules, from Linear Fits to Neural Networks
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00252openalex-snapshot
Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated ab Initio Theory and Pair Natural Orbital Approaches
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b01232openalex-snapshot
Redox Levels through Constant Fermi-Level ab Initio Molecular Dynamics
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00927openalex-snapshot
A Gradient-Corrected Polarizable Continuum Model for Improved Reaction Fields at the SCF Level
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00982openalex-snapshot
Multistep Explicit Solvation Protocol for Calculation of Redox Potentials
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00606openalex-snapshot
Accurate pKa Evaluations for Complex Bio-Organic Molecules in Aqueous Media
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c06743openalex-snapshot
BODIPY-Based Macrostructures: A Design Strategy toward Enhancing the Efficiency of Dye-Sensitized Solar Cells
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b04920openalex-snapshot
Methods To Improve the Calculations of Solvation Model Density Solvation Free Energies and Associated Aqueous pKa Values: Comparison between Choosing an Optimal Theoretical Level, Solute Cavity Scaling, and Using Explicit Solvent Molecules
inferred← citeshttps://doi.org/10.1021/acs.jpcb.6b00164openalex-snapshot
Calculating Free Energy Changes in Continuum Solvation Models
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b00858openalex-snapshot
Synthesis of Pyridine– and Pyrazine–BF3 Complexes and Their Characterization in Solution and Solid State
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b04263openalex-snapshot
Molecular Level Understanding of the Factors Affecting the Stability of Dimethoxy Benzene Catholyte Candidates from First-Principles Investigations
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b08281openalex-snapshot
Toward Improved Catholyte Materials for Redox Flow Batteries: What Controls Chemical Stability of Persistent Radical Cations?
inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b02698openalex-snapshot
Computational Electrochemistry as a Reliable Probe of Experimentally Elusive Mononuclear Nonheme Iron Species
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b08842openalex-snapshot
Barrierless Heptazine-Driven Excited State Proton-Coupled Electron Transfer: Implications for Controlling Photochemistry of Carbon Nitrides and Aza-Arenes
inferred← citeshttps://doi.org/10.1021/acs.jpclett.6b00893openalex-snapshot
Free Energies of Redox Half-Reactions from First-Principles Calculations
inferred← citeshttps://doi.org/10.1021/acs.organomet.0c00613openalex-snapshot
Understanding Catalyst Structure–Selectivity Relationships in Pd-Catalyzed Enantioselective Methoxycarbonylation of Styrene
inferred← citeshttps://doi.org/10.1021/acsami.0c09404openalex-snapshot
Anion Association Strength as a Unifying Descriptor for the Reversibility of Divalent Metal Deposition in Nonaqueous Electrolytes
inferred← citeshttps://doi.org/10.1021/acsami.1c24012openalex-snapshot
Graphene-Supported Naphthalene-Based Polyimide Composite as a High-Performance Sodium Storage Cathode
inferred← citeshttps://doi.org/10.1021/acsami.3c18693openalex-snapshot
Mesoporous Single Atom-Cluster Fe–N/C Oxygen Evolution Electrocatalysts Synthesized with Bottlebrush Block Copolymer-Templated Rapid Thermal Annealing
inferred← citeshttps://doi.org/10.1021/acsomega.0c04357openalex-snapshot
Dissolution Kinetics of Different Inorganic Oilfield Scales in Green Formulations
inferred← citeshttps://doi.org/10.1021/acsomega.5c11948openalex-snapshot
Comparison Among Solvent Electrostatic Potentials and a Proposal for Improving the Polarizable Continuum Model
inferred← citeshttps://doi.org/10.1021/es404033yopenalex-snapshot
Thermochemical Factors Affecting the Dehalogenation of Aromatics
inferred← citeshttps://doi.org/10.1021/jo501761copenalex-snapshot
Accurate Oxidation Potentials of 40 Benzene and Biphenyl Derivatives with Heteroatom Substituents
inferred← citeshttps://doi.org/10.1021/jp5015466openalex-snapshot
Toward a Molecular Understanding of Energetics in Li–S Batteries Using Nonaqueous Electrolytes: A High-Level Quantum Chemical Study
inferred← citeshttps://doi.org/10.1021/jp5060777openalex-snapshot
Investigation of the Redox Chemistry of Anthraquinone Derivatives Using Density Functional Theory
inferred← citeshttps://doi.org/10.1021/jp508053mopenalex-snapshot
Exploring the Aqueous Vertical Ionization of Organic Molecules by Molecular Simulation and Liquid Microjet Photoelectron Spectroscopy
inferred← citeshttps://doi.org/10.1021/jp511408fopenalex-snapshot
Controlling Factors in the Rates of Oxidation of Anilines and Phenols by Triplet Methylene Blue in Aqueous Solution
inferred← citeshttps://doi.org/10.1038/s41597-021-00986-9openalex-snapshot
Quantum chemical calculations of lithium-ion battery electrolyte and interphase species
inferred← citeshttps://doi.org/10.1039/c4cp01572jopenalex-snapshot
Computational electrochemistry: prediction of liquid-phase reduction potentials
inferred← citeshttps://doi.org/10.1039/c4cp02493aopenalex-snapshot
Assessing the hydration free energy of a homologous series of polyols with classical and quantum mechanical solvation models
inferred← citeshttps://doi.org/10.1039/c4cp03287jopenalex-snapshot
A DFT study of a new class of gold nanocluster-photochrome multi-functional switches
inferred← citeshttps://doi.org/10.1039/c4cp04538fopenalex-snapshot
Are thermodynamic cycles necessary for continuum solvent calculation of pK a s and reduction potentials?
inferred← citeshttps://doi.org/10.1039/c4cp04760eopenalex-snapshot
Explicit solvent simulations of the aqueous oxidation potential and reorganization energy for neutral molecules: gas phase, linear solvent response, and non-linear response contributions
inferred← citeshttps://doi.org/10.1039/c4ra08563aopenalex-snapshot
Reduction potential predictions of some aromatic nitrogen-containing molecules
inferred← citeshttps://doi.org/10.1039/c5cp05786hopenalex-snapshot
Playing with isomerism and N substitution in pentalenedione derivatives for organic electrode batteries: how high are the stakes?
inferred← citeshttps://doi.org/10.1039/c5ra00137dopenalex-snapshot
BF 3 -promoted electrochemical properties of quinoxaline in propylene carbonate
inferred← citeshttps://doi.org/10.1039/c6cp03213copenalex-snapshot
Electronegativity and redox reactions
inferred← citeshttps://doi.org/10.1039/c6cp06163jopenalex-snapshot
In search of the best DFT functional for dealing with organic anionic species
inferred← citeshttps://doi.org/10.1039/c6em00694aopenalex-snapshot
Oxidation potentials of phenols and anilines: correlation analysis of electrochemical and theoretical values
inferred← citeshttps://doi.org/10.1039/c7em00053gopenalex-snapshot
In silico environmental chemical science: properties and processes from statistical and computational modelling
inferred← citeshttps://doi.org/10.1039/d0cp02667kopenalex-snapshot
Fast and accurate calculation of hydration energies of molecules and ions
inferred← citeshttps://doi.org/10.1039/d2dd00117aopenalex-snapshot
Predictive stochastic analysis of massive filter-based electrochemical reaction networks
inferred← citeshttps://doi.org/10.1039/d3ce01252bopenalex-snapshot
Computational screening for prediction of co-crystals: method comparison and experimental validation
inferred← citeshttps://doi.org/10.1039/d3ra01769aopenalex-snapshot
Berberine isolation from Coscinium fenestratum : optical, electrochemical, and computational studies
inferred← citeshttps://doi.org/10.1039/d4cp02342kopenalex-snapshot
Calculated ionization energies, orbital eigenvalues (HOMO), and related QSAR descriptors of organic molecules: a set of 61 experimental values enables elimination of systematic errors and provides realistic error estimates
inferred← citeshttps://doi.org/10.1063/1.4981529openalex-snapshot
Assessment of range-separated functionals in the presence of implicit solvent: Computation of oxidation energy, reduction energy, and orbital energy
inferred← citeshttps://doi.org/10.1063/5.0041548openalex-snapshot
Machine learning of free energies in chemical compound space using ensemble representations: Reaching experimental uncertainty for solvation
inferred← citeshttps://doi.org/10.1063/5.0046730openalex-snapshot
Analytical energy gradient for the second-order Møller–Plesset perturbation theory coupled with the reference interaction site model self-consistent field explicitly including spatial electron density distribution
inferred← citeshttps://doi.org/10.1080/00268976.2018.1559955openalex-snapshot
Oxidative decomposition mechanisms of lithium peroxide clusters: an Ab Initio study
inferred← citeshttps://doi.org/10.1080/00268976.2022.2027033openalex-snapshot
Improvement the energy conversion efficiency of organic dye-based solar cells by pioneer solvents
inferred← citeshttps://doi.org/10.1080/07391102.2021.1896386openalex-snapshot
Fine-tuning pharmacological properties of mirtazapine antidepressant drug: a theoretical study
inferred← citeshttps://doi.org/10.1080/17460441.2025.2497912openalex-snapshot
Water in drug design: pitfalls and good practices
inferred← citeshttps://doi.org/10.1088/2516-1083/ad0913openalex-snapshot
Static theoretical investigations of organic redox active materials for redox flow batteries
inferred← citeshttps://doi.org/10.1111/cote.12536openalex-snapshot
On the NH and CH acidities of toluidine isomers: theoretical description and practical consequences for the synthesis of certain aniline dyes
inferred← citeshttps://doi.org/10.1111/jphp.12376openalex-snapshot
Solubility prediction, solvate and cocrystal screening as tools for rational crystal engineering
inferred← citeshttps://doi.org/10.1134/s0036024421130239openalex-snapshot
Theoretical Investigation on the Rhodium-Catalyzed Annulation of 2-Phenyl-1H-indole with Ethyl 2-Diazo-3-oxo-3-phenylpropanoate
inferred← citeshttps://doi.org/10.1149/1945-7111/ab9c7bopenalex-snapshot
Molecular Structure and Electron Affinity of Metal-Solvent Complexes: Insights from Density Functional Theory Simulations
inferred← citeshttps://doi.org/10.1246/bcsj.20180179openalex-snapshot
New Generation of the Reference Interaction Site Model Self-Consistent Field Method: Introduction of Constrained Spatial Electron Density Distribution (cSED)
inferred← citeshttps://doi.org/10.2478/acs-2020-0022openalex-snapshot
Dimethyl sulfoxide as a strongly coordinating solvent: 3′,4′-dihydroxyflavone-Cu(II)-DMSO system case study
inferred← citeshttps://doi.org/10.26434/chemrxiv.14226542openalex-snapshot
Quantum Chemical Calculations of Lithium-Ion Battery Electrolyte and Interphase Species
inferred← citeshttps://doi.org/10.26434/chemrxiv.14226542.v1openalex-snapshot
Quantum Chemical Calculations of Lithium-Ion Battery Electrolyte and Interphase Species
inferred← citeshttps://doi.org/10.26434/chemrxiv.14226542.v2openalex-snapshot
Quantum Chemical Calculations of Lithium-Ion Battery Electrolyte and Interphase Species
inferred← citeshttps://doi.org/10.26434/chemrxiv.14226542.v3openalex-snapshot
Quantum Chemical Calculations of Lithium-Ion Battery Electrolyte and Interphase Species
inferred← citeshttps://doi.org/10.30492/ijcce.2020.37860openalex-snapshot
Experimental and Computational Studies on the Electrochemical Behavior of Carvacrol and Menthol
inferred← citeshttps://doi.org/10.3390/biom15091218openalex-snapshot
Implicit Solvent Models and Their Applications in Biophysics
inferred← citeshttps://doi.org/10.3390/min4020345openalex-snapshot
Computational Redox Potential Predictions: Applications to Inorganic and Organic Aqueous Complexes, and Complexes Adsorbed to Mineral Surfaces
inferred← citeshttps://doi.org/10.3390/molecules23092129openalex-snapshot
One-Electron Reduction Potentials: Calibration of Theoretical Protocols for Morita–Baylis–Hillman Nitroaromatic Compounds in Aprotic Media
inferred← citeshttps://doi.org/10.3390/molecules25112549openalex-snapshot
Gas Phase Computational Study of Diclofenac Adsorption on Chitosan Materials
inferred← citeshttps://doi.org/10.3390/molecules27031064openalex-snapshot
Acid Dissociation Constants of the Benzimidazole Unit in the Polybenzimidazole Chain: Configuration Effects
inferred← citeshttps://doi.org/10.3390/molecules29194522openalex-snapshot
Predicting pKa Values of Para-Substituted Aniline Radical Cations vs. Stable Anilinium Ions in Aqueous Media
inferred← citeshttps://doi.org/10.3390/molecules30112309openalex-snapshot
Evaluating Theoretical Solvent Models for Thermodynamic and Structural Descriptions of Dacarbazine–Cyclodextrin Complexes. The Theoretical and Conductometric Study
inferred← citeshttps://doi.org/10.4028/p-awd4foopenalex-snapshot
Impact of Cations and Implicit Solvent on the Sensitivity of the Enol Tautomers of 3-Nitro-1,2,4-Triazole-5-One: A DFT Study
inferred← citeshttps://doi.org/10.53819/81018102t30112openalex-snapshot
Influence of Planning Strategy on Performance of County Government in Kenya
inferred← citeshttps://doi.org/10.5796/electrochemistry.23-00146openalex-snapshot
Study on Na+ Storage Mechanisms of Carbon Black
inferred← citeshttps://doi.org/10.70675/8130f5a4zf259z444dz85edz20bb9ea40abeopenalex-snapshot
Single electron reduction of NHC-CO2 and NHC-CO2-BR3 adducts
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