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Refinement and Parametrization of COSMO-RS
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Outgoing claims: the papers this work cites, builds on, or argues with.
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A Universal Organic Solvation Model
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Handbook of Chemistry and Physics.
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Reaction Mechanism of Porphyrin Metallation Studied by Theoretical Methods
inferred← citeshttps://doi.org/10.1002/chem.200400790openalex-snapshot
Pseudorotation Barriers of Biological Oxyphosphoranes: A Challenge for Simulations of Ribozyme Catalysis
inferred← citeshttps://doi.org/10.1002/chem.200401102openalex-snapshot
Organolanthanide‐Mediated Ring‐Opening Ziegler Polymerization (ROZP) of Methylenecycloalkanes: A Theoretical Mechanistic Investigation of Alternative Mechanisms for Chain Initiation of the Samarocene‐Promoted ROZP of 2‐Phenyl‐1‐methylenecyclopropane
inferred← citeshttps://doi.org/10.1002/chem.200700887openalex-snapshot
On the Hydrolysis Mechanism of the Second‐Generation Anticancer Drug Carboplatin
inferred← citeshttps://doi.org/10.1002/chem.200902014openalex-snapshot
Binuclear Uranium(VI) Complexes with a “Pacman” Expanded Porphyrin: Computational Evidence for Highly Unusual Bis‐Actinyl Structures
inferred← citeshttps://doi.org/10.1002/chem.201201499openalex-snapshot
Acceptor‐Substituted Ferrocenium Salts as Strong, Single‐Electron Oxidants: Synthesis, Electrochemistry, Theoretical Investigations, and Initial Synthetic Application
inferred← citeshttps://doi.org/10.1002/chem.201203388openalex-snapshot
Quantum Chemical Insight of the Dimetallic Sulfide Endohedral Fullerene Sc 2 S@C 70 : Does It Possess the Conventional D 5 h Cage?
inferred← citeshttps://doi.org/10.1002/chem.201203736openalex-snapshot
EH3 (E=N, P, As) and H2 Activation with N‐Heterocyclic Silylene and Germylene Homologues
inferred← citeshttps://doi.org/10.1002/chem.201303817openalex-snapshot
Diethyl Fluoronitromethylphosphonate: Synthesis and Application in Nucleophilic Fluoroalkyl Additions
inferred← citeshttps://doi.org/10.1002/chem.201402551openalex-snapshot
Divergent Pathways and Competitive Mechanisms of Metathesis Reactions between 3‐Arylprop‐2‐ynyl Esters and Aldehydes: An Experimental and Theoretical Study
inferred← citeshttps://doi.org/10.1002/chem.201402963openalex-snapshot
Photophysical Properties of Ruthenium(II) Polypyridyl DNA Intercalators: Effects of the Molecular Surroundings Investigated by Theory
inferred← citeshttps://doi.org/10.1002/chem.201500536openalex-snapshot
Cross‐Aldol Reaction of Isatin with Acetone Catalyzed by Leucinol: A Mechanistic Investigation
inferred← citeshttps://doi.org/10.1002/chem.201601690openalex-snapshot
Molecular Basis for the Recognition of Higher Fullerenes into Ureidopyrimidinone–Cyclotriveratrylene Self‐Assembled Capsules
inferred← citeshttps://doi.org/10.1002/chem.201702866openalex-snapshot
Unusual C2h‐Symmetric trans‐1‐(Bis‐pyrrolidine)‐tetra‐malonate Hexa‐Adducts of C60: The Unexpected Regio‐ and Stereocontrol Mediated by Malonate–Pyrrolidine Interaction
inferred← citeshttps://doi.org/10.1002/chem.201905070openalex-snapshot
Influencing the Self‐Sorting Behavior of [2.2]Paracyclophane‐Based Ligands by Introducing Isostructural Binding Motifs
inferred← citeshttps://doi.org/10.1002/chem.202002656openalex-snapshot
N‐Heterocyclic Carbene Organocatalysis: With or Without Carbenes?
inferred← citeshttps://doi.org/10.1002/chem.202005433openalex-snapshot
Divergent Carbocatalytic Routes in Oxidative Coupling of Benzofused Heteroaryl Dimers: A Mechanistic Update
inferred← citeshttps://doi.org/10.1002/chem.202100301openalex-snapshot
Hydrogen Bond Acceptor Propensity of Different Fluorine Atom Types: An Analysis of Experimentally and Computationally Derived Parameters
inferred← citeshttps://doi.org/10.1002/chem.202200529openalex-snapshot
The Role of Packing, Dispersion, Electrostatics, and Solvation in High‐Affinity Complexes of Cucurbit[n]urils with Uncharged Polar Guests
inferred← citeshttps://doi.org/10.1002/chem.202202247openalex-snapshot
A Chemically Fuelled Molecular Automaton Displaying Programmed Migration of Zn2+ Between Alternative Binding Sites
inferred← citeshttps://doi.org/10.1002/chem.202202502openalex-snapshot
The HD Reaction of Nitrogenase: a Detailed Mechanism
inferred← citeshttps://doi.org/10.1002/chem.202202953openalex-snapshot
Multifunctional Organocatalysts ‐ Singly‐Linked and Macrocyclic Bisphosphoric Acids for Asymmetric Phase‐Transfer and Brønsted‐Acid Catalysis
inferred← citeshttps://doi.org/10.1002/chem.202203035openalex-snapshot
Propeller, Linear, Cruciform and Stellate Spiro‐bicarbazolium Salts
inferred← citeshttps://doi.org/10.1002/chem.202203769openalex-snapshot
Can Copper(I) and Silver(I) be Hydrogen Bond Acceptors?
inferred← citeshttps://doi.org/10.1002/chem.202301419openalex-snapshot
[Ni(CO)4]+ as NiI Synthon: Synthesis and Characterization of NiI Half‐Sandwich and Sandwich Cations
inferred← citeshttps://doi.org/10.1002/chem.202302212openalex-snapshot
Activation of the GaI Cation for Bond Activation: from Oxidative Additions into C−Cl and H−P Bonds to Reversible Insertion into P4
inferred← citeshttps://doi.org/10.1002/chem.202304068openalex-snapshot
Stability of the Protactinium(V) Mono‐Oxo Cation Probed by First‐Principle Calculations
inferred← citeshttps://doi.org/10.1002/chem.202402329openalex-snapshot
Focus on Physico‐Chemical Properties of Sulfoximines: Acidity, Basicity and Lipophilicity
inferred← citeshttps://doi.org/10.1002/chem.71204openalex-snapshot
Routes to Cyclobutadiene and Cycloallyl Pt(II) Complexes: Dicationic Bis(Alkyne) Species as Intermediates
inferred← citeshttps://doi.org/10.1002/chem.71282openalex-snapshot
Germylium Catalyzed Dehydrofluorination Reactions of Fluorinated Alkanes
inferred← citeshttps://doi.org/10.1002/chir.20872openalex-snapshot
Applications of the Cartesian coordinate tensor transfer technique in the simulations of vibrational circular dichroism spectra of oligonucleotides
inferred← citeshttps://doi.org/10.1002/cite.200600059openalex-snapshot
Berechnung physikalischer Gaslöslichkeiten in verschiedenen Lösungsmitteln mit COSMO‐RS
inferred← citeshttps://doi.org/10.1002/cite.200900118openalex-snapshot
Fallstudie zur Vorausberechnung Henryscher Koeffizienten
inferred← citeshttps://doi.org/10.1002/cite.201700061openalex-snapshot
Predicting Critical Micelle Concentrations with Molecular Dynamics Simulations and COSMOmic
inferred← citeshttps://doi.org/10.1002/cite.201900163openalex-snapshot
Design of Extractive Reaction Systems
inferred← citeshttps://doi.org/10.1002/cite.202000112openalex-snapshot
Rx‐COSMO‐CAMPD: Enhancing Reactions by Integrated Computer‐Aided Design of Solvents and Processes based on Quantum Chemistry
inferred← citeshttps://doi.org/10.1002/cite.202200172openalex-snapshot
An Overview of Computer‐aided Molecular and Process Design
inferred← citeshttps://doi.org/10.1002/cite.202400085openalex-snapshot
Shortcut Method for Solubility Prediction and Preferred Stability of Diastereomeric Cocrystals
inferred← citeshttps://doi.org/10.1002/cjce.21687openalex-snapshot
Modelling carbon dioxide solubility in ionic liquids
inferred← citeshttps://doi.org/10.1002/cjoc.20020200907openalex-snapshot
Theoretical Study on Reactivity of Electron Transfer in Model‐System of Oxidation of α ‐Amino Carbon‐centered Radical by O2
inferred← citeshttps://doi.org/10.1002/cjoc.20020201010openalex-snapshot
Theoretical Study on Electron Transfer Matrix Element in Oxidation of α ‐ Amino Carbon‐Centered Radical by O2
inferred← citeshttps://doi.org/10.1002/cmdc.201900293openalex-snapshot
Structure and Energetics of Ligand–Fluorine Interactions with Galectin‐3 Backbone and Side‐Chain Amides: Insight into Solvation Effects and Multipolar Interactions
inferred← citeshttps://doi.org/10.1002/cmdc.202300395openalex-snapshot
Design Principles for Balancing Lipophilicity and Permeability in beyond Rule of 5 Space
inferred← citeshttps://doi.org/10.1002/cmtd.70129openalex-snapshot
Synthesis of Levoglucosenone‐Based Amphiphilic Molecules via Microwave‐Assisted Michael Additions
inferred← citeshttps://doi.org/10.1002/cphc.200400091openalex-snapshot
Pseudorotation of Natural and Chemically Modified Biological Phosphoranes: Implications for RNA Catalysis
inferred← citeshttps://doi.org/10.1002/cphc.201300186openalex-snapshot
Evaluating the COSMO‐RS Method for Modeling Hydrogen Bonding in Solution
inferred← citeshttps://doi.org/10.1002/cphc.201300658openalex-snapshot
O2 Binding to Heme is Strongly Facilitated by Near‐Degeneracy of Electronic States
inferred← citeshttps://doi.org/10.1002/cphc.201700162openalex-snapshot
Evaluating Solvent Effects at the Aqueous/Pt(111) Interface
inferred← citeshttps://doi.org/10.1002/cphc.201800955openalex-snapshot
“Through‐Space” Relativistic Effects on NMR Chemical Shifts of Pyridinium Halide Ionic Liquids
inferred← citeshttps://doi.org/10.1002/cphc.202000039openalex-snapshot
Hybrid Solvation Model with First Solvation Shell for Calculation of Solvation Free Energy
inferred← citeshttps://doi.org/10.1002/cphc.202100475openalex-snapshot
Acid‐Base and Anion Binding Properties of Tetrafluorinated 1,3‐Benzodiazole, 1,2,3‐Benzotriazole and 2,1,3‐Benzoselenadiazole
inferred← citeshttps://doi.org/10.1002/cphc.202200801openalex-snapshot
New Prediction Model of Surface and Interfacial Energies Based on COSMO‐UCE**
inferred← citeshttps://doi.org/10.1002/cphc.202401121openalex-snapshot
All‐Atom Quantum Mechanical Methodologies for One‐ and Two‐Photon Absorption of Realistic Systems
inferred← citeshttps://doi.org/10.1002/cplu.201300258openalex-snapshot
Azahelicene Superbases as MAILD Matrices for Acidic Analytes
inferred← citeshttps://doi.org/10.1002/cssc.201701527openalex-snapshot
Discovery of Open Cubane Core Structures for Biomimetic LnCo3(OR)4 Water Oxidation Catalysts
inferred← citeshttps://doi.org/10.1002/cssc.201800221openalex-snapshot
Catching TFSI: A Computational–Experimental Approach to β‐Cyclodextrin‐Based Host–Guest Systems as electrolytes for Li‐Ion Batteries
inferred← citeshttps://doi.org/10.1002/cssc.202101128openalex-snapshot
Reducing Antisolvent Use in the STRAP Process by Enabling a Temperature‐Controlled Polymer Dissolution and Precipitation for the Recycling of Multilayer Plastic Films
inferred← citeshttps://doi.org/10.1002/cssc.202101137openalex-snapshot
Computational Approach for Rapidly Predicting Temperature‐Dependent Polymer Solubilities Using Molecular‐Scale Models
inferred← citeshttps://doi.org/10.1002/ejic.201500209openalex-snapshot
A Computational Comparison of Oxygen Atom Transfer Catalyzed by Dimethyl Sulfoxide Reductase with Mo and W
inferred← citeshttps://doi.org/10.1002/ejic.202400818openalex-snapshot
Extraction of 244 Cm Using 3,3′‐Dibutyloxyphenyl‐bis‐1,2,4‐Triazinyl‐2,6‐Pyridine as a Bipolar Complexant: A Fundamental, density functional theory, and Spectroscopic Study
inferred← citeshttps://doi.org/10.1002/ejic.202500174openalex-snapshot
Reactivity of an Ortho‐Phenylene‐Bridged Al/P Frustrated Lewis Pair toward Small Molecules
inferred← citeshttps://doi.org/10.1002/ejoc.200200652openalex-snapshot
Development of a Functionalizable External β‐Turn Mimic Based on a cis‐Fused 1,7‐Naphthyridine Scaffold
inferred← citeshttps://doi.org/10.1002/ejoc.201001196openalex-snapshot
Comprehensive DFT Study on Site‐, Regio‐, and Stereoselectivity of Diels–Alder Reactions Leading to 5‐Hydroxybenzofurans
inferred← citeshttps://doi.org/10.1002/ejoc.201700749openalex-snapshot
On the Basicity of Conjugated Nitrogen Heterocycles in Different Media
inferred← citeshttps://doi.org/10.1002/ejoc.201801050openalex-snapshot
On the Carbene‐Like Reactions of Imidazolium Acetate Ionic Liquids: Can Theory and Experiments Agree?
inferred← citeshttps://doi.org/10.1002/ejoc.202300453openalex-snapshot
Tris(benzophenoneimino)phosphane and Related Compounds
inferred← citeshttps://doi.org/10.1002/elps.202300232openalex-snapshot
Acidity constants and protonation sites of cyclic dinucleotides determined by capillary electrophoresis, quantum chemical calculations, and NMR spectroscopy
inferred← citeshttps://doi.org/10.1002/ente.201700694openalex-snapshot
A Novel Eutectic Mixture of Biphenyl and Diphenylmethane as a Potential Liquid Organic Hydrogen Carrier: Catalytic Hydrogenation
inferred← citeshttps://doi.org/10.1002/etc.2587openalex-snapshot
Prediction of partition coefficients for complex environmental contaminants: Validation of COSMOtherm, ABSOLV, and SPARC
inferred← citeshttps://doi.org/10.1002/etc.4681openalex-snapshot
Property Estimation of Per- and Polyfluoroalkyl Substances: A Comparative Assessment of Estimation Methods
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