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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
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Shells theory of solvation and the long-range Born correction
inferred← citeshttps://doi.org/10.1007/s00214-011-0945-5openalex-snapshot
Avoiding gas-phase calculations in theoretical pK a predictions
inferred← citeshttps://doi.org/10.1007/s00214-012-1218-7openalex-snapshot
DFT/TDDFT investigation of the stepwise deprotonation in tetracycline: pKa assignment and UV–vis spectroscopy
inferred← citeshttps://doi.org/10.1007/s00214-014-1471-zopenalex-snapshot
How accurate are the popular PCM/GB continuum solvation models for calculating the solvation energies of amino acid side-chain analogs?
inferred← citeshttps://doi.org/10.1007/s00214-018-2315-zopenalex-snapshot
Stability constants of Cu(II)/indomethacin mononuclear complexes in solution
inferred← citeshttps://doi.org/10.1007/s00214-019-2449-7openalex-snapshot
Unravelling the reaction mechanism for the Claisen–Tishchenko condensation catalysed by Mn(I)-PNN complexes: a DFT study
inferred← citeshttps://doi.org/10.1007/s00214-022-02880-yopenalex-snapshot
Lewis acid-catalyzed Diels–Alder cycloaddition of 2,5-dimethylfuran and ethylene: a density functional theory investigation
inferred← citeshttps://doi.org/10.1007/s00706-016-1813-8openalex-snapshot
Computational survey of ligand properties on iron(III)–iron(II) redox potential: exploring natural attenuation of nitroaromatic compounds
inferred← citeshttps://doi.org/10.1007/s00775-011-0858-8openalex-snapshot
A comparison of two-electron chemistry performed by the manganese and iron heterodimer and homodimers
inferred← citeshttps://doi.org/10.1007/s00894-007-0194-7openalex-snapshot
Vibrational analysis of a solvated green fluorescent protein chromophore
inferred← citeshttps://doi.org/10.1007/s00894-009-0572-4openalex-snapshot
Polarizability rescaling and atom-based Thole scaling in the CHARMM Drude polarizable force field for ethers
inferred← citeshttps://doi.org/10.1007/s00894-018-3726-4openalex-snapshot
Quantum-chemical simulations of the hydration of Pb(II) ion: structure, hydration energies, and pKa1 value
inferred← citeshttps://doi.org/10.1007/s00894-020-04399-0openalex-snapshot
Balanced polarizable Drude force field parameters for molecular anions: phosphates, sulfates, sulfamates, and oxides
inferred← citeshttps://doi.org/10.1007/s00894-025-06538-xopenalex-snapshot
Benchmarking CuₙO (n = 1, 2) complexes via ab initio methods: structural, electronic, and thermodynamic insights with biochemical relevance
inferred← citeshttps://doi.org/10.1007/s10822-009-9271-6openalex-snapshot
How accurate are continuum solvation models for drug-like molecules?
inferred← citeshttps://doi.org/10.1007/s10822-010-9333-9openalex-snapshot
Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models
inferred← citeshttps://doi.org/10.1007/s10822-010-9334-8openalex-snapshot
SAMPL2 and continuum modeling
inferred← citeshttps://doi.org/10.1007/s10822-010-9342-8openalex-snapshot
Tautomers and reference 3D-structures: the orphans of in silico drug design
inferred← citeshttps://doi.org/10.1007/s10822-016-9939-7openalex-snapshot
The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK a, and cyclohexane–water log D
inferred← citeshttps://doi.org/10.1007/s10822-016-9964-6openalex-snapshot
Partition coefficients for the SAMPL5 challenge using transfer free energies
inferred← citeshttps://doi.org/10.1007/s10822-018-0140-zopenalex-snapshot
The SAMPL6 challenge on predicting aqueous pKa values from EC-RISM theory
inferred← citeshttps://doi.org/10.1007/s10822-020-00283-4openalex-snapshot
The SAMPL6 challenge on predicting octanol–water partition coefficients from EC-RISM theory
inferred← citeshttps://doi.org/10.1007/s10822-020-00347-5openalex-snapshot
Quantum–mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges?
inferred← citeshttps://doi.org/10.1007/s10822-020-00366-2openalex-snapshot
Towards a converged strategy for including microsolvation in reaction mechanism calculations
inferred← citeshttps://doi.org/10.1007/s10895-023-03209-zopenalex-snapshot
Theoretical Insights on the Sensing Performance for Newly-synthesized Two-photon Fluorescent N2H4 Probes Based on Spirobifluorence
inferred← citeshttps://doi.org/10.1007/s10953-024-01399-zopenalex-snapshot
Correlation Between Ionization and Hydration Energies
inferred← citeshttps://doi.org/10.1007/s11224-013-0263-8openalex-snapshot
A computational study of the suppression of ammonia volatility in aqueous systems using ionic additives
inferred← citeshttps://doi.org/10.1007/s11224-021-01763-5openalex-snapshot
Investigation of antioxidant activity of epigallocatechin gallate and epicatechin as compared to resveratrol and ascorbic acid: experimental and theoretical insights
inferred← citeshttps://doi.org/10.1007/s11244-009-9275-4openalex-snapshot
Multi-level Modeling of Silica–Template Interactions During Initial Stages of Zeolite Synthesis
inferred← citeshttps://doi.org/10.1007/s11426-014-5192-xopenalex-snapshot
VBEFP/PCM: a QM/MM/PCM approach for valence-bond method and its application for the vertical excitations of formaldehyde and acetone in aqueous solution
inferred← citeshttps://doi.org/10.1007/s12539-010-0094-xopenalex-snapshot
Cisplatin interaction with amino acids cysteine and methionine from gas phase to solutions with constant pH
inferred← citeshttps://doi.org/10.1016/b978-0-12-821978-2.00015-5openalex-snapshot
Density Functional Theory for Transition Metal Catalysis
inferred← citeshttps://doi.org/10.1016/b978-0-12-821978-2.00039-8openalex-snapshot
Valence Bond Methods for Molecules in Solution
inferred← citeshttps://doi.org/10.1016/bs.arcc.2022.09.001openalex-snapshot
Recent advances in solvation modeling applications: Chemical properties, reaction mechanisms and catalysis
inferred← citeshttps://doi.org/10.1016/j.apsusc.2017.05.196openalex-snapshot
A comprehensive theoretical investigation about the bio-functionalization capability of single walled CNT, BNNT and SiCNT using DNA/RNA nucleobases
inferred← citeshttps://doi.org/10.1016/j.bpj.2013.07.033openalex-snapshot
A Novel Implicit Solvent Model for Simulating the Molecular Dynamics of RNA
inferred← citeshttps://doi.org/10.1016/j.cej.2021.129307openalex-snapshot
Transfer learning for solvation free energies: From quantum chemistry to experiments
inferred← citeshttps://doi.org/10.1016/j.ces.2015.07.028openalex-snapshot
The thermodynamics and biodegradability of chelating agents upon metal extraction
inferred← citeshttps://doi.org/10.1016/j.chemphys.2008.06.007openalex-snapshot
Electronic states of emodin and its conjugate base. Synchrotron linear dichroism spectroscopy and quantum chemical calculations
inferred← citeshttps://doi.org/10.1016/j.commatsci.2021.111072openalex-snapshot
Conformational dynamics of polymers in ethylammonium nitrate from advanced sampling methods
inferred← citeshttps://doi.org/10.1016/j.comptc.2011.11.022openalex-snapshot
A density functional theory evaluation of hydrophobic solvation: Ne, Ar and Kr in a 50-water cluster – Implications for the hydrophobic effect
inferred← citeshttps://doi.org/10.1016/j.comptc.2012.06.022openalex-snapshot
Ab initio investigation of Sarin micro-hydration
inferred← citeshttps://doi.org/10.1016/j.comptc.2017.12.011openalex-snapshot
Quantum chemical predictions of aqueous pK values for OH groups of some α-hydroxycarboxylic acids based on ab initio and DFT calculations
inferred← citeshttps://doi.org/10.1016/j.comptc.2023.114335openalex-snapshot
Study of a smooth interpolation between Hirshfeld and iterative Hirshfeld population analyses
inferred← citeshttps://doi.org/10.1016/j.corsci.2024.112104openalex-snapshot
On the identification of favourable factors for corrosion inhibition of aluminium by 8-hydroxyquinoline and its derivatives: DFT and electrochemical studies
inferred← citeshttps://doi.org/10.1016/j.cplett.2007.01.029openalex-snapshot
Ab initio calculations on pKa values of benzo-quinuclidine series in aqueous solvent
inferred← citeshttps://doi.org/10.1016/j.cplett.2007.03.092openalex-snapshot
Accurate pKa determinations for some organic acids using an extended cluster method
inferred← citeshttps://doi.org/10.1016/j.cplett.2010.11.043openalex-snapshot
Probing the structures and thermodynamic characteristics of the environment polluting mercuric halides, cyanides and thiocyanates
inferred← citeshttps://doi.org/10.1016/j.cplett.2011.05.063openalex-snapshot
Modeling short-range contributions to hydration energies with minimal parameterization
inferred← citeshttps://doi.org/10.1016/j.cplett.2021.138737openalex-snapshot
Mechanistic and kinetic studies of the radical scavenging activity of natural abietanes: A theoretical insight
inferred← citeshttps://doi.org/10.1016/j.fluid.2007.06.034openalex-snapshot
Prediction of the bubble point pressure for the binary mixture of ethanol and 1,1,1,2,3,3,3-heptafluoropropane from Gibbs ensemble Monte Carlo simulations using the TraPPE force field
inferred← citeshttps://doi.org/10.1016/j.fluid.2011.05.001openalex-snapshot
Molecular dynamics study of selective adsorption of PCB on activated carbon
inferred← citeshttps://doi.org/10.1016/j.fluid.2015.07.005openalex-snapshot
The effect of fluorination on the physical properties and the free energies of hydration of 1-alcohols
inferred← citeshttps://doi.org/10.1016/j.fluid.2023.113801openalex-snapshot
DISSOLVE: Database of ionic solutes’ solvation free energies
inferred← citeshttps://doi.org/10.1016/j.freeradbiomed.2009.06.034openalex-snapshot
Kinetic feasibility of nitroxyl reduction by physiological reductants and biological implications
inferred← citeshttps://doi.org/10.1016/j.ijggc.2016.02.023openalex-snapshot
Computer-aided molecular design of imidazole-based absorbents for CO 2 capture
inferred← citeshttps://doi.org/10.1016/j.jmgm.2007.01.006openalex-snapshot
I-SOLV: A new surface-based empirical model for computing solvation free energies
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2005.12.047openalex-snapshot
Biological chemistry of organotin compounds: Interactions and dealkylation by dithiols
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2021.121957openalex-snapshot
How acid can become a dihydrogen complex in water? A DFT study
inferred← citeshttps://doi.org/10.1016/j.mcat.2021.111692openalex-snapshot
Towards mild conditions by predictive catalysis via sterics in the Ru-catalyzed hydrogenation of thioesters
inferred← citeshttps://doi.org/10.1016/j.memsci.2022.121306openalex-snapshot
The influence of anion-exchange membrane nanostructure onto ion transport: Adjusting membrane performance through fabrication conditions
inferred← citeshttps://doi.org/10.1016/j.molliq.2022.119354openalex-snapshot
Thermodynamic parameters of solvation and volumes of nano Cu(NO3)2·2.5H2O in different concentrations of DMF – Water mixed solvents
inferred← citeshttps://doi.org/10.1016/j.mseb.2023.116926openalex-snapshot
Development of a polymeric test kit based on the release of a selective chemosensor for the quantitative analysis of Cu(II) in aqueous samples
inferred← citeshttps://doi.org/10.1016/j.seppur.2026.137455openalex-snapshot
Mechanism insight into the separation of zirconium and hafnium by dibenzoylmethane: Crystal structures, spectroscopy, and theoretical calculations
inferred← citeshttps://doi.org/10.1016/j.susc.2017.06.008openalex-snapshot
A periodic density functional theory investigation of tetrazole derivatives adsorbed on anatase TiO 2 surface applied in dye-sensitized solar cell
inferred← citeshttps://doi.org/10.1016/j.tetlet.2011.09.078openalex-snapshot
The high affinity of azacalix[3](2,6)pyridine derivatives for Be2+ cations—a DFT study
inferred← citeshttps://doi.org/10.1016/j.theochem.2006.01.037openalex-snapshot
Molecular quantum mechanics to biodynamics: Essential connections
inferred← citeshttps://doi.org/10.1016/j.theochem.2006.10.003openalex-snapshot
Ground and excited state properties of naphthazarin: Absorption spectroscopy and theoretical modeling study
inferred← citeshttps://doi.org/10.1016/j.theochem.2010.03.003openalex-snapshot
Theoretical studies on the pKa values of perfluoroalkyl carboxylic acids
inferred← citeshttps://doi.org/10.1016/j.theochem.2010.08.021openalex-snapshot
Gibbs energies of formation of chlorinated benzoic acids and benzoates and application to their reductive dechlorination
inferred← citeshttps://doi.org/10.1016/s0065-3276(10)59002-6openalex-snapshot
Extending the Range of Computational Spectroscopy by QM/MM Approaches: Time-Dependent and Time-Independent Routes
inferred← citeshttps://doi.org/10.1016/s1574-1400(10)06008-1openalex-snapshot
Theoretical Calculations of Acid Dissociation Constants: A Review Article
inferred← citeshttps://doi.org/10.1021/acs.biochem.4c00518openalex-snapshot
Initiation, Propagation, and Termination in the Chemistry of Radical SAM Enzymes
inferred← citeshttps://doi.org/10.1021/acs.chemrev.1c00675openalex-snapshot
Implicit Solvation Methods for Catalysis at Electrified Interfaces
inferred← citeshttps://doi.org/10.1021/acs.chemrev.6b00440openalex-snapshot
Metal Ion Modeling Using Classical Mechanics
inferred← citeshttps://doi.org/10.1021/acs.estlett.2c00913openalex-snapshot
Aqueous-Phase Single-Electron Transfer Calculations for Carbonate Radicals Using the Validated Marcus Theory
inferred← citeshttps://doi.org/10.1021/acs.iecr.5c00115openalex-snapshot
Predicting Proton Activity and Acid Dissociation Equilibria in Mixed-Solvent Systems, and Their Impact on Esterification Kinetics of Levulinic Acid
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.2c01085openalex-snapshot
Theoretical Insight into the Phosphate-Targeted Silver’s Antibacterial Action: Differentiation between Gram (+) and Gram (−) Bacteria
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.4c01076openalex-snapshot
The Chlorido-Bismuth Dication: A Potent Lewis Acid Captured in a Hepta-Coordinate Species with a Stereochemically Active Lone Pair
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.8b00333openalex-snapshot
Mechanism of Water Oxidation Catalyzed by a Mononuclear Iron Complex with a Square Polypyridine Ligand: A DFT Study
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.8b00563openalex-snapshot
Metal–Substrate Cooperation Mechanism for Dehydrogenative Amidation Catalyzed by a PNN-Ru Catalyst
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.8b01029openalex-snapshot
How First Shell–Second Shell Interactions and Metal Substitution Modulate Protein Function
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.9b02400openalex-snapshot
Selective Oxidation of H 2 and CO by NiIr Catalyst in Aqueous Solution: A DFT Mechanistic Study
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.9b02660openalex-snapshot
The Role of the Organic Solvent Polarity in Isolating Uranyl Peroxide Capsule Fragments
inferred← citeshttps://doi.org/10.1021/acs.jced.6b00802openalex-snapshot
Theoretical Calculation of Boron Isotopic Separation Factors in Ion-Exchange Chromatography
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00635openalex-snapshot
Theoretical Study of a Two-Photon Fluorescent Probe Based on Nile Red Derivatives with Controllable Fluorescence Wavelength and Water Solubility
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00778openalex-snapshot
Molecular Dynamics Fingerprints (MDFP): Machine Learning from MD Data To Predict Free-Energy Differences
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00485openalex-snapshot
Comparative Assessment of Computational Methods for Free Energy Calculations of Ionic Hydration
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00132openalex-snapshot
Polarizable Force Field for Molecular Ions Based on the Classical Drude Oscillator
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00901openalex-snapshot
Solvent-Specific Featurization for Predicting Free Energies of Solvation through Machine Learning
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00632openalex-snapshot
Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid Quantum-Mechanical/Molecular Mechanics Simulations
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00976openalex-snapshot
W-RESP: Well-Restrained Electrostatic Potential-Derived Charges. Revisiting the Charge Derivation Model
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c01286openalex-snapshot
Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00471openalex-snapshot
Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00550openalex-snapshot
Corrections in the CHARMM36 Parametrization of Chloride Interactions with Proteins, Lipids, and Alkali Cations, and Extension to Other Halide Anions
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00834openalex-snapshot
Piecewise Multipole-Expansion Implicit Solvation for Arbitrarily Shaped Molecular Solutes
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c01249openalex-snapshot
Lambda-ABF: Simplified, Portable, Accurate, and Cost-Effective Alchemical Free-Energy Computation
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00594openalex-snapshot
PW-SMD: A Plane-Wave Implicit Solvation Model Based on Electron Density for Surface Chemistry and Crystalline Systems in Aqueous Solution
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01283openalex-snapshot
From Implicit to Explicit: An Interaction-Reorganization Approach to Molecular Solvation Energy
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01665openalex-snapshot
Testing a Heterogeneous Polarizable Continuum Model against Exact Poisson Boundary Conditions
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00414openalex-snapshot
Evaluation of CM5 Charges for Nonaqueous Condensed-Phase Modeling
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00949openalex-snapshot
Multigrid-Based Methodology for Implicit Solvation Models in Periodic DFT
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c02019openalex-snapshot
Accurate Hydration Free Energy Calculations for Diverse Organic Molecules With a Machine Learning Force Field
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00276openalex-snapshot
Evaluating Parametrization Protocols for Hydration Free Energy Calculations with the AMOEBA Polarizable Force Field
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00410openalex-snapshot
Implementation of the SM12 Solvation Model into ADF and Comparison with COSMO
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00435openalex-snapshot
Function-Space-Based Solution Scheme for the Size-Modified Poisson–Boltzmann Equation in Full-Potential DFT
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00375openalex-snapshot
Soft-Sphere Continuum Solvation in Electronic-Structure Calculations
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00692openalex-snapshot
Comparison of RESP and IPolQ-Mod Partial Charges for Solvation Free Energy Calculations of Various Solute/Solvent Pairs
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00554openalex-snapshot
Force Field Parametrization from the Hirshfeld Molecular Electronic Density
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00615openalex-snapshot
New Hybrid Method for the Calculation of the Solvation Free Energy of Small Molecules in Aqueous Solutions
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00214openalex-snapshot
Solvation Entropy Made Simple
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.4c01292openalex-snapshot
Theoretical Investigation of Novel Nitrogen-Heterocyclic Iridium(III) Polypyridyl Complexes as Photosensitizers for Two-Photon Photodynamic Therapy
inferred← citeshttps://doi.org/10.1021/acs.joc.0c02054openalex-snapshot
Rhodium(III)-Catalyzed C–H/N–H Alkyne Annulation of Nonsymmetric 2-Aryl (Benz)imidazole Derivatives: Photophysical and Mechanistic Insights
inferred← citeshttps://doi.org/10.1021/acs.joc.5c00869openalex-snapshot
Mechanistic Insights into Pd-Catalyzed Hydrofunctionalization of 1,3-Dienes: A Theoretical Study
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c01606openalex-snapshot
Prediction of Solvation Free Energies of Ionic Solutes in Neutral Solvents
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c07011openalex-snapshot
Semicontinuum (Cluster-Continuum) Modeling of Acid-Catalyzed Aqueous Reactions: Alkene Hydration
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c09459openalex-snapshot
Role of Explicit Hydration in Predicting the Aqueous Standard Reduction Potential of Sulfate Radical Anion by DFT and Insight into the Influence of pH on the Reduction Potential
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c04124openalex-snapshot
Hydrogen Bond Thermodynamics in Aqueous Acid Solutions: A Combined DFT and Classical Force-Field Approach
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c05514openalex-snapshot
Experimental Compilation and Computation of Hydration Free Energies for Ionic Solutes
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c03979openalex-snapshot
Defining the pH* Scale in Methanol: Determination of Accurate Values for the Solvation Free Energies of CH 3 OH 2 + and CH 3 O – in Methanol
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c07598openalex-snapshot
Modeling the Aerosol Aqueous Phase: Solvation of Pyruvic Acid Analogs and Na + , Cl – Ions
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b10847openalex-snapshot
Complexation of Al3+ and Ni2+ by l -Ascorbic Acid: An Experimental and Theoretical Investigation
inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c08296openalex-snapshot
How Alcoholic Disinfectants Affect Coronavirus Model Membranes: Membrane Fluidity, Permeability, and Disintegration
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b05211openalex-snapshot
Ab Initio Molecular Dynamics Simulations of Amino Acids in Aqueous Solutions: Estimating pKa Values from Metadynamics Sampling
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b10093openalex-snapshot
Ab Initio MD Simulations of the Brønsted Acidity of Glutathione in Aqueous Solutions: Predicting pKa Shifts of the Cysteine Residue
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5c01446openalex-snapshot
Solvation Free Energies of Ion Dissociations in Dichloromethane: En Route to Accurate Computations
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5c06092openalex-snapshot
Analyzing the Solvent Effects in Palladium/ N -Heterocyclic Carbene (Pd/NHC)-Catalyzed Suzuki–Miyaura Coupling of Aryl Chlorides: A Computational Study of the Oxidative Addition Step with Experimental Validation
inferred← citeshttps://doi.org/10.1021/acs.jpcb.6b08109openalex-snapshot
Preferred Hydrogen-Bonding Partners of Cysteine: Implications for Regulating Cys Functions
inferred← citeshttps://doi.org/10.1021/acs.jpcb.8b10479openalex-snapshot
Solvation Free Energy Calculation Using a Fixed-Charge Model: Implicit and Explicit Treatments of the Polarization Effect
inferred← citeshttps://doi.org/10.1021/acs.jpcb.9b03145openalex-snapshot
Novel Insights into Gallium’s Mechanism of Therapeutic Action: A DFT/PCM Study of the Interaction between Ga3+ and Ribonucleotide Reductase Substrates
inferred← citeshttps://doi.org/10.1021/acs.jpcb.9b10687openalex-snapshot
Chemical Equilibrium of Zinc Acetate Complexes in Ethanol Solution. A Theoretical Description through Thermodynamic Cycles
inferred← citeshttps://doi.org/10.1021/acs.jpcc.2c08147openalex-snapshot
Superior Thermostability of Poly-Silicic Acid Analogues of Zeolite Composite/Secondary Building Units: A Theoretical Investigation
inferred← citeshttps://doi.org/10.1021/acs.jpclett.7b01125openalex-snapshot
Free-Energy Calculations of Ionic Hydration Consistent with the Experimental Hydration Free Energy of the Proton
inferred← citeshttps://doi.org/10.1021/acs.organomet.7b00376openalex-snapshot
DFT Studies of Ru-Catalyzed C–O versus C–H Bond Functionalization of Aryl Ethers with Organoboronates
inferred← citeshttps://doi.org/10.1021/acs.organomet.9b00347openalex-snapshot
Examining the Factors That Govern the Regioselectivity in Rhodium-Catalyzed Alkyne Cyclotrimerization
inferred← citeshttps://doi.org/10.1021/acs.orglett.5b02680openalex-snapshot
Dibenzonaphthyridinones: Heterocycle-to-Heterocycle Synthetic Strategies and Photophysical Studies
inferred← citeshttps://doi.org/10.1021/acsami.5c25456openalex-snapshot
Catalyzing the Polysulfide Redox Chemistry in Lithium–Sulfur Batteries: Mechanisms Bridging First-Principles Theory and Experimental Characterization
inferred← citeshttps://doi.org/10.1021/acscatal.0c00559openalex-snapshot
Harnessing Noninnocent Porphyrin Ligand to Circumvent Fe-Hydride Formation in the Selective Fe-Catalyzed CO 2 Reduction in Aqueous Solution
inferred← citeshttps://doi.org/10.1021/acscatal.1c00310openalex-snapshot
Mechanism of Ir-Mediated Selective Pyridine o-C–H Activation: The Role of Lewis Acidic Boryl Group
inferred← citeshttps://doi.org/10.1021/acscatal.1c00693openalex-snapshot
Double-Carrousel Mechanism for Mn-Catalyzed Dehydrogenative Amide Synthesis from Alcohols and Amines
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