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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
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inferred← citeshttps://doi.org/10.1002/ejic.201200473openalex-snapshot
Computational Insight into the Mechanism of Selective Imine Formation from Alcohol and Amine Catalyzed by the Ruthenium(II)‐PNP Pincer Complex
inferred← citeshttps://doi.org/10.1002/ejic.201500642openalex-snapshot
Mechanisms and Factors Controlling Photoisomerization Equilibria, Ligand Exchange, and Water Oxidation Catalysis Capabilities of Mononuclear Ruthenium(II) Complexes
inferred← citeshttps://doi.org/10.1002/ejic.201801418openalex-snapshot
Catalytic H2 Evolution by a Mononuclear Cobalt Complex with a Macrocyclic Pentadentate Ligand
inferred← citeshttps://doi.org/10.1002/ejic.202100365openalex-snapshot
Enzyme‐Inspired Design of CoII‐Based H2 Generation Catalysts: A Toolbox with Guiding Principles Revealed by a Systematic DFT Study
inferred← citeshttps://doi.org/10.1002/ejic.202400242openalex-snapshot
Computational Study of Equilibria Formed by Diiodine (I2) and the Pincer Complex [2,6‐bis{(Me2NCH2)2}C6H3]PtIII: Intramolecular Mobility of I2 Using ′Pt‐I2′, ′Pt‐I ⋅ ⋅ ⋅ I2′ and ′Cpara ⋅ ⋅ ⋅ I2′ Species
inferred← citeshttps://doi.org/10.1002/ejic.202500161openalex-snapshot
Computational Studies of ArPtII(NCN) (NCN = Pincer) Reactivity toward Diiodine: Electrophilic Cleavage by a Singlet Pathway or Oxidative Addition by a Radical Pathway?
inferred← citeshttps://doi.org/10.1002/ejic.202500527openalex-snapshot
DFT Computation of Mechanism for the Free Radical Chain Reaction Oxidation of Bis(Acetylacetonato‐ O , O ′)Platinum(II) by Diiodine to Form trans ‐Pt IV (acac) 2 I 2
inferred← citeshttps://doi.org/10.1002/ejoc.201200121openalex-snapshot
Reaction Mechanism of Phosphane‐Catalyzed [4+2] Annulations between α‐Alkylallenoates and Activated Alkenes: A Computational Study
inferred← citeshttps://doi.org/10.1002/ejoc.202500959openalex-snapshot
Density Functional Theory Study on Visible‐Light‐Driven Photocatalytic Carboxylation of Alkenes with CO 2
inferred← citeshttps://doi.org/10.1002/jcc.21295openalex-snapshot
λ‐Dynamics free energy simulation methods
inferred← citeshttps://doi.org/10.1002/jcc.21491openalex-snapshot
Thermodynamic stability of hydrogen‐bonded systems in polar and nonpolar environments
inferred← citeshttps://doi.org/10.1002/jcc.22886openalex-snapshot
A reliable and efficient first principles‐based method for predicting pKa values. III. Adding explicit water molecules: Can the theoretical slope be reproduced and pKa values predicted more accurately?
inferred← citeshttps://doi.org/10.1002/jcc.22944openalex-snapshot
Importance of electrostatic polarizability in calculating cysteine acidity constants and copper(I) binding energy of Bacillus subtilis CopZ
inferred← citeshttps://doi.org/10.1002/jcc.23100openalex-snapshot
Consistent scheme for computing standard hydrogen electrode and redox potentials
inferred← citeshttps://doi.org/10.1002/jcc.23998openalex-snapshot
Aqueous acidities of primary benzenesulfonamides: Quantum chemical predictions based on density functional theory and SMD
inferred← citeshttps://doi.org/10.1002/jcc.24665openalex-snapshot
Developing multisite empirical force field models for Pt(II) and cisplatin
inferred← citeshttps://doi.org/10.1002/jcc.26071openalex-snapshot
Large‐Sized Ammonia Clusters and Solvation Energies of the Proton in Ammonia
inferred← citeshttps://doi.org/10.1002/jcc.26081openalex-snapshot
The AQUA‐MER databases and aqueous speciation server: A web resource for multiscale modeling of mercury speciation
inferred← citeshttps://doi.org/10.1002/jcc.26535openalex-snapshot
Equilibrium between tri‐ and tetra‐coordinate chalcogenuranes is critical for cysteine protease inhibition
inferred← citeshttps://doi.org/10.1002/jcc.26927openalex-snapshot
Geometrical benchmarking and analysis of redox potentials of copper(I/ II ) guanidine‐quinoline complexes: Comparison of semi‐empirical tight‐binding and DFT methods and the challenge of describing the entatic state (part III )
inferred← citeshttps://doi.org/10.1002/jcc.27018openalex-snapshot
MoBioTools : A toolkit to setup quantum mechanics/molecular mechanics calculations
inferred← citeshttps://doi.org/10.1002/jcc.27299openalex-snapshot
Development of a multi‐step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytes
inferred← citeshttps://doi.org/10.1002/jcc.70074openalex-snapshot
Parallelized Tools for the Preparation and Curation of Large Libraries for Virtual Screening
inferred← citeshttps://doi.org/10.1002/minf.201300092openalex-snapshot
Development of Monopole Interaction Models for Ionic Compounds. Part I: Estimation of Aqueous Henry’s Law Constants for Ions and Gas Phase pKa Values for Acidic Compounds
inferred← citeshttps://doi.org/10.1002/open.201500093openalex-snapshot
On the Reaction Mechanism of the Rhodium‐Catalyzed Arylation of Fullerene (C60) with Organoboron Compounds in the Presence of Water
inferred← citeshttps://doi.org/10.1002/poc.1940openalex-snapshot
Computational study of the proton affinity and basicity of structurally diverse α1‐adrenoceptor ligands
inferred← citeshttps://doi.org/10.1002/poc.2946openalex-snapshot
Acidities of strong neutral Brønsted acids in different media
inferred← citeshttps://doi.org/10.1002/poc.4393openalex-snapshot
The mechanisms and molecular properties about isomerization of resin acids, synthesis of acrylopimaric acid based on density functional theory calculation
inferred← citeshttps://doi.org/10.1002/polb.22360openalex-snapshot
Oxidation potential of thiophene oligomers: Theoretical and experimental approach
inferred← citeshttps://doi.org/10.1002/pro.2685openalex-snapshot
Ion–dipole interactions and their functions in proteins
inferred← citeshttps://doi.org/10.1002/qua.21499openalex-snapshot
A new method of accurate pKb determinations for some organic amines
inferred← citeshttps://doi.org/10.1002/qua.24215openalex-snapshot
Computing redox potentials for dyes used in p ‐type dye‐sensitized solar cells
inferred← citeshttps://doi.org/10.1002/qua.24441openalex-snapshot
Theoretical investigation of the alloxan-dialuric acid redox cycle
inferred← citeshttps://doi.org/10.1002/qua.25729openalex-snapshot
Mechanisms and stereoselectivities of phosphine‐catalyzed (3+3) cycloaddition reaction between azomethine imine and ynone: A computational study
inferred← citeshttps://doi.org/10.1002/qua.26797openalex-snapshot
A theoretical assessment of the structural and electronic features of some retrochalcones
inferred← citeshttps://doi.org/10.1002/qua.26849openalex-snapshot
Platinum( II )‐mediated disulfide/thiolate interconversion in organic disulfides: Density functional theory thermodynamic study
inferred← citeshttps://doi.org/10.1002/qua.70122openalex-snapshot
Quantum Chemical Calculations of the Hydration and Hydrolysis of Cadmium( II ) Ion in Aqueous Solution
inferred← citeshttps://doi.org/10.1002/slct.202201438openalex-snapshot
Determination of Sulfite Content in Wet FGD Slurry by No‐Acid‐Additive Iodimetry: Experimental and DFT Studies
inferred← citeshttps://doi.org/10.1002/slct.202303784openalex-snapshot
Proton Solvation Free Energy in Liquid Ammonia at Room Temperature
inferred← citeshttps://doi.org/10.1002/smsc.70407openalex-snapshot
Unveiling the Mechanisms of Photocatalytic CO 2 Reduction Reaction in Semiconductor/Metal Complex Hybrid Photocatalyst
inferred← citeshttps://doi.org/10.1002/smtd.202200806openalex-snapshot
Probing Nanoconfined Ion Transport in Electrified 2D Laminate Membranes with Electrochemical Impedance Spectroscopy
inferred← citeshttps://doi.org/10.1002/wcms.1218openalex-snapshot
Computational estimation of pK a values
inferred← citeshttps://doi.org/10.1002/wcms.1372openalex-snapshot
Microkinetic modeling in homogeneous catalysis
inferred← citeshttps://doi.org/10.1002/wcms.1440openalex-snapshot
Hybrid discrete‐continuum solvation methods
inferred← citeshttps://doi.org/10.1002/wcms.1519openalex-snapshot
Dielectric continuum methods for quantum chemistry
inferred← citeshttps://doi.org/10.1002/wcms.43openalex-snapshot
First‐principles prediction of acidities in the gas and solution phase
inferred← citeshttps://doi.org/10.1007/128_2010_114openalex-snapshot
First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes
inferred← citeshttps://doi.org/10.1007/978-1-0716-5158-2_6openalex-snapshot
Replacing of Cysteine with Selenocysteine: Biochemical Considerations, Computational Modeling, and Protein Engineering Applications
inferred← citeshttps://doi.org/10.1007/978-3-030-63713-2_16openalex-snapshot
Ab Initio Modeling of Semiconductor-Water Interfaces
inferred← citeshttps://doi.org/10.1007/978-3-642-34462-6_20openalex-snapshot
Improving the study of proton transfers between amino acid side chains in solution: choosing appropriate DFT functionals and avoiding hidden pitfalls
inferred← citeshttps://doi.org/10.1007/978-3-662-46831-9_8openalex-snapshot
One- and Multi-electron Pathways for the Reduction of CO2 into C1 and C1+ Energy-Richer Molecules: Some Thermodynamic and Kinetic Facts
inferred← citeshttps://doi.org/10.1007/978-3-662-57453-9_3openalex-snapshot
Säure-Base-Gleichgewichte
inferred← citeshttps://doi.org/10.1007/978-94-007-4647-3openalex-snapshot
Ions in Water and Biophysical Implications: From Chaos to Cosmos
inferred← citeshttps://doi.org/10.1007/s00214-006-0232-zopenalex-snapshot
Calculation of acidic dissociation constants in water: solvation free energy terms. Their accuracy and impact
inferred← citeshttps://doi.org/10.1007/s00214-009-0644-7openalex-snapshot
A theoretical study of the hydration of Rb+ by Monte Carlo simulations with refined ab initio-based model potentials
inferred← citeshttps://doi.org/10.1007/s00214-009-0667-0openalex-snapshot
A universal approach for continuum solvent pK a calculations: are we there yet?
inferred← citeshttps://doi.org/10.1007/s00214-010-0827-2openalex-snapshot
Importance of iron as the metal ion in peptide deformylase: a biomimetic computational study
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/s00214-012-1138-6openalex-snapshot
Automation of AMOEBA polarizable force field parameterization for small molecules
inferred← citeshttps://doi.org/10.1007/s00214-012-1179-xopenalex-snapshot
Improving the study of proton transfers between amino acid side chains in solution: choosing appropriate DFT functionals and avoiding hidden pitfalls
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/s00214-012-1250-7openalex-snapshot
Calculation of solvation free energies of Li+ and O2 − ions and neutral lithium–oxygen compounds in acetonitrile using mixed cluster/continuum models
inferred← citeshttps://doi.org/10.1007/s00214-014-1457-xopenalex-snapshot
High-level ab initio calculation of the stability of mercury–thiolate complexes
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/s00214-020-02633-9openalex-snapshot
A computational study of the ground and excited state acidities of synthetic analogs of red wine pyranoanthocyanins
inferred← citeshttps://doi.org/10.1007/s00214-022-02934-1openalex-snapshot
In silico designing of Si- and Ge-doped imidazolium: a new heterocyclic aromatic superacid
inferred← citeshttps://doi.org/10.1007/s00214-023-03008-6openalex-snapshot
Evaluation of the donor character for urea-based foldamers throughout the empirical estimation of $$pK_a$$
inferred← citeshttps://doi.org/10.1007/s00214-023-03024-6openalex-snapshot
Development and assessment of a ChemInformatics model for accurate pKa prediction in aqueous medium
inferred← citeshttps://doi.org/10.1007/s00214-024-03111-2openalex-snapshot
Quenching of reactive species by Avenanthramides: theoretical insight to the thermodynamics of electron transfer
inferred← citeshttps://doi.org/10.1007/s00216-007-1508-4openalex-snapshot
Application of FT-ICR-MS for the study of proton-transfer reactions involving biomolecules
inferred← citeshttps://doi.org/10.1007/s00775-007-0290-2openalex-snapshot
Validation of density functional modeling protocols on experimental bis(μ-oxo)/μ-η2:η2-peroxo dicopper equilibria
inferred← citeshttps://doi.org/10.1007/s00775-009-0548-yopenalex-snapshot
Which functional groups of the molybdopterin ligand should be considered when modeling the active sites of the molybdenum and tungsten cofactors? A density functional theory study
inferred← citeshttps://doi.org/10.1007/s00775-012-0893-0openalex-snapshot
Reductive activation of the heme iron–nitrosyl intermediate in the reaction mechanism of cytochrome c nitrite reductase: a theoretical study
inferred← citeshttps://doi.org/10.1007/s00775-015-1240-zopenalex-snapshot
Theoretical insights into the mechanism of redox switch in heat shock protein Hsp33
inferred← citeshttps://doi.org/10.1007/s00775-017-1480-1openalex-snapshot
Targeting the reactive intermediate in polysaccharide monooxygenases
inferred← citeshttps://doi.org/10.1007/s00894-017-3252-9openalex-snapshot
Computational study of Th4+ and Np4+ hydration and hydrolysis of Th4+ from first principles
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/s00894-021-04719-yopenalex-snapshot
Condensed-phase relative Gibbs free energy and E/Z descriptors for 2-acetylthiophene and 2-acetylthiophene-N1-phenyl thiosemicarbazones
inferred← citeshttps://doi.org/10.1007/s00894-024-05839-xopenalex-snapshot
Solvation energies of the ferrous ion in water and in ammonia at various temperatures
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/s10822-016-9964-6openalex-snapshot
Partition coefficients for the SAMPL5 challenge using transfer free energies
inferred← citeshttps://doi.org/10.1007/s10822-020-00284-3openalex-snapshot
A blind SAMPL6 challenge: insight into the octanol-water partition coefficients of drug-like molecules via a DFT approach
inferred← citeshttps://doi.org/10.1007/s10822-025-00719-9openalex-snapshot
pKa prediction for small molecules: an overview of experimental, quantum, and machine learning-based approaches
inferred← citeshttps://doi.org/10.1007/s10847-012-0160-6openalex-snapshot
Selective complexation of alkali metal ions using crown ethers derived from calix[4]arenes: a computational investigation of the structural and energetic factors
inferred← citeshttps://doi.org/10.1007/s10847-016-0665-5openalex-snapshot
Theoretical inclusion of deprotonated 2,4-D and dicamba pesticides in ß-cyclodextrin
inferred← citeshttps://doi.org/10.1007/s11224-010-9719-2openalex-snapshot
Insights into amine-based CO2 capture: an ab initio self-consistent reaction field investigation
inferred← citeshttps://doi.org/10.1007/s11224-013-0366-2openalex-snapshot
DFT-B3LYP and SMD study on the interactions between aza-, diaza-, and triaza-12-crown-4 (A n -12-crown-4, n = 1, 2, 3) with Na+ in the gas phase and acetonitrile solution
inferred← citeshttps://doi.org/10.1007/s11224-015-0579-7openalex-snapshot
Substituent effect on the proton-related phenomena and chelation behavior of hydroxypicolinic compounds: a DFT investigation
inferred← citeshttps://doi.org/10.1007/s11224-017-0958-3openalex-snapshot
DFT study of structural and electronic properties of gallic acid and its anions in gas phase and in aqueous solution
inferred← citeshttps://doi.org/10.1007/s11224-017-1033-9openalex-snapshot
Influence of intrinsic and extrinsic factors on the antiradical activity of Gallic acid: a theoretical study
inferred← citeshttps://doi.org/10.1007/s11224-020-01598-6openalex-snapshot
A DFT study of the conformational and electronic properties of echinatin, a retrochalcone, and its anion in the gas phase and aqueous solution
inferred← citeshttps://doi.org/10.1007/s11224-021-01741-xopenalex-snapshot
Theoretical investigation of the structural and electronic features of SLC-0111, a novel inhibitor of human carbonic anhydrase IX, and its anion
inferred← citeshttps://doi.org/10.1007/s11224-022-01902-6openalex-snapshot
Metal-ligand bonding in bispidine chelate complexes for radiopharmaceutical applications
inferred← citeshttps://doi.org/10.1007/s11224-024-02413-2openalex-snapshot
Exploring catalytic mechanisms: Brønsted acid and supramolecular [Ga4L6]12− in nucleophilic substitution reactions
inferred← citeshttps://doi.org/10.1007/s11243-010-9375-9openalex-snapshot
Platinum(II) complexes with thiourea derivatives containing oxygen, sulfur or selenium in a heterocyclic ring: computational studies and cytotoxic properties
inferred← citeshttps://doi.org/10.1007/s11244-014-0341-1openalex-snapshot
Cluster Models for Studying CO2 Reduction on Semiconductor Photoelectrodes
inferred← citeshttps://doi.org/10.1007/s11356-022-25010-4openalex-snapshot
Effects of nitrate and Fe/As molar ratio on direct iron(III)-arsenite precipitation in high-sulfate–chloride wastewaters
inferred← citeshttps://doi.org/10.1007/s11705-022-2219-2openalex-snapshot
Effects of ancillary ligands in acceptorless benzyl alcohol dehydrogenation mediated by phosphine-free cobalt complexes
inferred← citeshttps://doi.org/10.1007/s13361-016-1536-4openalex-snapshot
Prediction of Mass Spectral Response Factors from Predicted Chemometric Data for Druglike Molecules
inferred← citeshttps://doi.org/10.1007/s40828-020-00112-zopenalex-snapshot
pKa values in the undergraduate curriculum: introducing pKa values measured in DMSO to illustrate solvent effects
inferred← citeshttps://doi.org/10.1016/b978-0-443-15181-1.00010-9openalex-snapshot
Kinetic study and reaction mechanisms in homogeneous catalysis
inferred← citeshttps://doi.org/10.1016/b978-0-443-34211-0.00023-0openalex-snapshot
pH-dependent processes
inferred← citeshttps://doi.org/10.1016/bs.acat.2020.09.003openalex-snapshot
Solid acids, surface acidity and heterogeneous acid catalysis
inferred← citeshttps://doi.org/10.1016/j.acax.2018.100004openalex-snapshot
On the mechanism of protein supercharging in electrospray ionisation mass spectrometry: Effects on charging of additives with short- and long-chain alkyl constituents with carbonate and sulphite terminal groups
inferred← citeshttps://doi.org/10.1016/j.apcatb.2021.120946openalex-snapshot
Visible light-driven carbon-carbon reductive coupling of aromatic ketones activated by Ni-doped CdS quantum dots: An insight into the mechanism
inferred← citeshttps://doi.org/10.1016/j.apcatb.2022.121600openalex-snapshot
Photocatalytic CO2 reduction by a Z-scheme mechanism in an aqueous suspension of particulate (CuGa)0.3Zn1.4S2, BiVO4 and a Co complex operating dual-functionally as an electron mediator and as a cocatalyst
inferred← citeshttps://doi.org/10.1016/j.apsusc.2020.148506openalex-snapshot
Interfacial microstructures and adsorption mechanisms of benzohydroxamic acid on Pb2+-activated cassiterite (1 1 0) surface
inferred← citeshttps://doi.org/10.1016/j.bbabio.2013.03.011openalex-snapshot
Toward the accurate calculation of pKa values in water and acetonitrile
inferred← citeshttps://doi.org/10.1016/j.carres.2021.108463openalex-snapshot
Density functional theory study on the initial reactions of d-Xylose and d-Xylulose dehydration to furfural
inferred← citeshttps://doi.org/10.1016/j.ccr.2015.03.019openalex-snapshot
Using computational chemistry to design Ru photosensitizers with directional charge transfer
inferred← citeshttps://doi.org/10.1016/j.ccr.2017.02.017openalex-snapshot
Protonation equilibria of transition metal complexes: From model systems toward the Mn-complex in photosystem II
inferred← citeshttps://doi.org/10.1016/j.cej.2019.122355openalex-snapshot
Persulfate activation induced by ascorbic acid for efficient organic pollutants oxidation
inferred← citeshttps://doi.org/10.1016/j.cej.2021.130581openalex-snapshot
Insights into the role of hydroxyl group on carboxyl-modified MWCNTs in accelerating atenolol removal by Fe(III)/H2O2 system
inferred← citeshttps://doi.org/10.1016/j.cej.2026.181414openalex-snapshot
Precision donor-atom engineering of diaryl organophosphorus extractants for highly selective nickel recovery in lithium-ion battery recycling
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.chemosphere.2017.11.115openalex-snapshot
Thermodynamics of aqueous perfluorooctanoic acid (PFOA) and 4,8-dioxa-3H-perfluorononanoic acid (DONA) from DFT calculations: Insights into degradation initiation
inferred← citeshttps://doi.org/10.1016/j.chemphys.2014.06.009openalex-snapshot
Protonation/deprotonation process of Emodin in aqueous solution and pKa determination: UV/Visible spectrophotometric titration and quantum/molecular mechanics calculations
inferred← citeshttps://doi.org/10.1016/j.chemphys.2018.08.022openalex-snapshot
New hybrid cluster-continuum model for pKa values calculations: Case study of neurotransmitters’ amino group acidity
inferred← citeshttps://doi.org/10.1016/j.chemphys.2022.111758openalex-snapshot
Group 6 (Cr, Mo, W) and Group 7 (Mn, Re) bipyridyl tetracarbonyl complex for electrochemical CO2 conversion: DFT and DLPNO-CCSD(T) study for effects of the central metal on redox potential, thermodynamics, and kinetics
inferred← citeshttps://doi.org/10.1016/j.chemphys.2025.112768openalex-snapshot
Thermodynamics of free radical scavenging activity of deprotonated hibiscetin towards reactive oxygen and nitrogen species
inferred← citeshttps://doi.org/10.1016/j.clay.2024.107377openalex-snapshot
In silico investigation of herbicide release from intercalated layered double hydroxides
inferred← citeshttps://doi.org/10.1016/j.coelec.2022.100940openalex-snapshot
How are transition states modeled in heterogeneous electrocatalysis?
inferred← citeshttps://doi.org/10.1016/j.comptc.2011.03.051openalex-snapshot
Theoretical insight into [Pd(en)(H2O)2]2+ binding to Guanine form [{Pd(en)(guanine)}4]4+: Kinetic control and thermodynamic control
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