On the public citation graph
Calculation of Solvent Shifts on Electronic g -Tensors with the Conductor-Like Screening Model (COSMO) and Its Self-Consistent Generalization to Real Solvents (Direct COSMO-RS)
0 signed · 650 inferred · view as graph
Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.
Is this your work? Sign in with ORCID and put your name on the
claims that are yours.
Reference health. See whether every reference in this work resolves to a
known work and none has been retracted — and get a dated CiteStamped
badge you can embed.
What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/3527601678openalex-snapshot
Calculation of NMR and EPR Parameters
inferredcites →https://doi.org/10.1002/3527601678.ch32openalex-snapshot
Calculation of EPR g‐Tensors with Density Functional Theory
inferredcites →https://doi.org/10.1002/3527601791openalex-snapshot
Solvents and Solvent Effects in Organic Chemistry
inferredcites →https://doi.org/10.1002/9783527632220openalex-snapshot
Solvents and Solvent Effects in Organic Chemistry
inferredcites →https://doi.org/10.1002/aic.690480220openalex-snapshot
Fast solvent screening via quantum chemistry: COSMO‐RS approach
inferredcites →https://doi.org/10.1002/jcc.10049openalex-snapshot
Calculation of electronic g‐tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin‐orbit operators
inferredcites →https://doi.org/10.1002/mrc.1413openalex-snapshot
Solvent effects on the spin–spin coupling constants of acetylene revisited: supermolecular and polarizable continuum model calculations
inferredcites →https://doi.org/10.1002/mrc.1447openalex-snapshot
Reliable NMR chemical shifts for molecules in solution by methods rooted in density functional theory
inferredcites →https://doi.org/10.1002/mrc.1448openalex-snapshot
Theoretical investigation of the conformational behaviour ofN-phenylbenzohydroxamic acid in solution
inferredcites →https://doi.org/10.1002/qua.10354openalex-snapshot
Hydrogen‐bonding effects on electronic g‐tensors of semiquinone anion radicals: Relativistic density functional investigation
inferredcites →https://doi.org/10.1007/978-94-009-9027-2_2openalex-snapshot
Density Functional Theory of Atoms and Molecules
inferredcites →https://doi.org/10.1007/bf00533485openalex-snapshot
The influence of polarization functions on molecular orbital hydrogenation energies
inferredcites →https://doi.org/10.1007/bf03161893openalex-snapshot
Influence of hydrogen bonds on the electronicg-tensor and13C-hyperfine tensors of13C-labeled ubiquinones — EPR and ENDOR study
inferredcites →https://doi.org/10.1007/bf03162414openalex-snapshot
High-frequency EPR studies on cofactor radicals in photosystem I
inferredcites →https://doi.org/10.1007/bf03162421openalex-snapshot
Spin-label HF-EPR of lipid ordering in cholesterol-containing membranes
inferredcites →https://doi.org/10.1007/s00214-004-0582-3openalex-snapshot
Thirty years of continuum solvation chemistry: a review, and prospects for the near future
inferredcites →https://doi.org/10.1016/0009-2614(96)01070-6openalex-snapshot
Electronic, vibrational and environmental effects on the hyperfine coupling constants of nitroside radicals. H2NO as a case study
inferredcites →https://doi.org/10.1016/0301-0104(81)85090-2openalex-snapshot
Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects
inferredcites →https://doi.org/10.1016/s0005-2728(00)00106-7openalex-snapshot
High-field EPR studies of the structure and conformational changes of site-directed spin labeled bacteriorhodopsin
inferredcites →https://doi.org/10.1016/s0009-2614(00)00961-1openalex-snapshot
MCSCF and DFT calculations of EPR parameters of sulfur centered radicals
inferredcites →https://doi.org/10.1016/s0009-2614(01)00311-6openalex-snapshot
Ab initio g-tensor calculations of hydrogen bond effects on a nitroxide spin label
inferredcites →https://doi.org/10.1016/s0009-2614(01)01433-6openalex-snapshot
Electronic g-tensors obtained with the mean-field spin–orbit Hamiltonian
inferredcites →https://doi.org/10.1016/s0166-1280(98)00040-2openalex-snapshot
The strong influence of the solvent on the electron spin resonance spectra of semiquinone radical anions I. A theoretical investigation of the hyperfine constants of 1,2- and 1,4-benzosemiquinone by using density functional theory and polarizable continuum solvation models
inferredcites →https://doi.org/10.1016/s0301-0104(03)00321-5openalex-snapshot
Probing hydrogen bonding to quinone anion radicals by 1H and 2H ENDOR spectroscopy at 35 GHz
inferredcites →https://doi.org/10.1016/s0301-0104(97)00104-3openalex-snapshot
The relationship between the molecular structure of semiquinone radicals and their g-values
inferredcites →https://doi.org/10.1021/cr00031a013openalex-snapshot
Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent
inferredcites →https://doi.org/10.1021/cr960149mopenalex-snapshot
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
inferredcites →https://doi.org/10.1021/j100007a062openalex-snapshot
Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena
inferredcites →https://doi.org/10.1021/j100131a037openalex-snapshot
3-mm High-field EPR on semiquinone radical anions Q.cntdot.- related to photosynthesis and on the primary donor P.cntdot.+ and acceptor QA.cntdot.- in reaction centers of Rhodobacter sphaeroides R-26
inferredcites →https://doi.org/10.1021/j100317a048openalex-snapshot
Improvements of the continuum model. 1. Application to the calculation of the vaporization thermodynamic quantities of nonassociated liquids
inferredcites →https://doi.org/10.1021/j100317a049openalex-snapshot
Calculation of the thermodynamic and transport properties of aqueous species at high pressures and temperatures: dissociation constants for supercritical alkali metal halides at temperatures from 400 to 800.degree.C and pressures from 500 to 4000 bar
inferredcites →https://doi.org/10.1021/ja000984sopenalex-snapshot
Density Functional Calculations of Electronic g-Tensors Using Spin−Orbit Pseudopotentials and Mean-Field All-Electron Spin−Orbit Operators
inferredcites →https://doi.org/10.1021/ja0162764openalex-snapshot
Density Functional Calculations of Electronic g-Tensors for Semiquinone Radical Anions. The Role of Hydrogen Bonding and Substituent Effects
inferredcites →https://doi.org/10.1021/jp0006633openalex-snapshot
Hydrogen Bonding to Tyrosyl Radical Analyzed by Ab Initio g-Tensor Calculations
inferredcites →https://doi.org/10.1021/jp0116914openalex-snapshot
Influence of Solvent Polarity and Hydrogen Bonding on the EPR Parameters of a Nitroxide Spin Label Studied by 9-GHz and 95-GHz EPR Spectroscopy and DFT Calculations
inferredcites →https://doi.org/10.1021/jp022070topenalex-snapshot
Density Functional Theory Calculations of Electron Paramagnetic Resonance Parameters of a Nitroxide Spin Label in Tissue Factor and Factor VIIa Protein Complex
inferredcites →https://doi.org/10.1021/jp026195+openalex-snapshot
Submicrosecond Electron Transfer to Monolayer-Bound Redox Species on Gold Electrodes at Large Overpotentials
inferredcites →https://doi.org/10.1021/jp031230dopenalex-snapshot
Role of the Solvent in Computing the 1,4-Benzosemiquinone g-Tensor by the Coupled-Perturbed Kohn−Sham Hybrid Density Functional Method
inferredcites →https://doi.org/10.1021/jp0459108openalex-snapshot
Combined Quantum Mechanical/Molecular Mechanical Study on the Pentacoordinated Ferric and Ferrous Cytochrome P450cam Complexes
inferredcites →https://doi.org/10.1021/jp048360mopenalex-snapshot
Spectroscopic Properties of [Pt2(μ-P2O5H2)4]:4- A Time-Dependent Density Functional Theory and Conductor-like Polarizable Continuum Model Investigation
inferredcites →https://doi.org/10.1021/jp0487408openalex-snapshot
Ab Initio Calculations of17O NMR-Chemical Shifts for Water. The Limits of PCM Theory and the Role of Hydrogen-Bond Geometry and Cooperativity
inferredcites →https://doi.org/10.1021/jp048888ropenalex-snapshot
Solvent Effects on the Electronic Spectra: An Extension of the Polarizable Continuum Model to the ZINDO Method
inferredcites →https://doi.org/10.1021/jp980017sopenalex-snapshot
Refinement and Parametrization of COSMO-RS
inferredcites →https://doi.org/10.1021/jp9921093openalex-snapshot
MC/MO Study of the Electronic Structure and Hyperfine Coupling Constant of the Nitrogen of the (CH3)2NO Radical in Hydrogen-Bonding and Non-Hydrogen-Bonding Solvents
inferredcites →https://doi.org/10.1039/b408764jopenalex-snapshot
Influence of hydrogen bond geometry on quadrupole coupling parameters: A theoretical study of imidazole–water and imidazole–semiquinone complexes
inferredcites →https://doi.org/10.1063/1.1419058openalex-snapshot
Prediction of electron paramagnetic resonance g values using coupled perturbed Hartree–Fock and Kohn–Sham theory
inferredcites →https://doi.org/10.1063/1.1791031openalex-snapshot
Complete structural and magnetic characterization of biological radicals in solution by an integrated quantum mechanical approach: Glycyl radical as a case study
inferredcites →https://doi.org/10.1063/1.1904589openalex-snapshot
Calculation of electric-field gradients based on higher-order generalized Douglas–Kroll transformations
inferredcites →https://doi.org/10.1080/00268970009483386openalex-snapshot
Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions
inferredcites →https://doi.org/10.1080/00268976200100321openalex-snapshot
Electron spin resonance spectra of radicals derived from secondary aromatic amines
inferredcites →https://doi.org/10.1080/00268976300100571openalex-snapshot
gfactors of aromatic free radicals
inferredcites →https://doi.org/10.1080/00268976300101081openalex-snapshot
g tensors of aromatic hydrocarbons
inferredcites →https://doi.org/10.1093/oso/9780195092769.001.0001openalex-snapshot
Density-Functional Theory of Atoms and Molecules
inferredcites →https://doi.org/10.1103/physreva.38.3098openalex-snapshot
Density-functional exchange-energy approximation with correct asymptotic behavior
inferredcites →https://doi.org/10.1103/physrevb.34.7406openalex-snapshot
Erratum: Density-functional approximation for the correlation energy of the inhomogeneous electron gas
inferredcites →https://doi.org/10.1246/bcsj.31.1021openalex-snapshot
Chemical Studies on Wood Hemicelluloses. II. On the Hemicellulose of Ganpi Bast Fibres. I
inferredcites →https://doi.org/10.1246/bcsj.34.910openalex-snapshot
Electron Paramagnetic Resonance Study of Diphenyl Nitric Oxide in Single Crystals
inferredcites →https://doi.org/10.1246/bcsj.35.602openalex-snapshot
Inductive Effects in Some Chlorinated Carbonyl Compounds and their Nuclear Quadrupole Resonance Frequencies
inferredcites →https://doi.org/10.1246/bcsj.38.1935openalex-snapshot
The Effect of Hydrogen-Bonding on the g-Value of Diphenyl Nitric Oxide
inferredcites →https://doi.org/10.1246/bcsj.38.1940openalex-snapshot
A Geochemical Study of Selenium in Volcanic Exhalation and Sulfur Deposits. II. On the Behavior of Selenium and Sulfur in Volcanic Exhalation and Sulfur Deposits
inferredcites →https://doi.org/10.1246/bcsj.40.1111openalex-snapshot
Solvent Effects on the g-Value of Di-t-butyl Nitric Oxide
inferredcites →https://doi.org/10.1246/bcsj.40.2512openalex-snapshot
Electron Spin Resonance Studies of Diphenyl Nitric Oxide Derivatives
inferredcites →https://doi.org/10.1246/bcsj.40.2518openalex-snapshot
The Crystal and Molecular Structure of Perchloro-(4, 8-dimethylenetricyclo[3. 3. 2. 01,5]deca-2, 6-diene)
inferredcites →https://doi.org/10.1246/bcsj.44.3188openalex-snapshot
Magnetic Properties of Organic Stable Radicals. III. Diphenyl Nitric Oxide
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1016/j.phytochem.2019.05.021zenodo-depositor-declared
Nor-guanacastepene pigments from the Chilean mushroom Cortinarius pyromyxa
inferred← citeshttps://doi.org/10.1002/9783527835287.ch3openalex-snapshot
Quantum Chemical Approaches to Treat Mixed‐Valence Systems Realistically for Delocalized and Localized Situations
inferred← citeshttps://doi.org/10.1002/adfm.201505092openalex-snapshot
Passivation of Molecular n‐Doping: Exploring the Limits of Air Stability
inferred← citeshttps://doi.org/10.1002/adsc.202300537openalex-snapshot
Ga‐Catalyzed Temperature‐Dependent Oxazolidinone/Piperazine Synthesis from Phenyl Aziridines Involving a Divergent Ligand‐Assisted Mechanism
inferred← citeshttps://doi.org/10.1002/ange.201702287openalex-snapshot
A Strong cis‐Effect in an Imidazole‐Imidazolium‐Substituted Alkene
inferred← citeshttps://doi.org/10.1002/ange.201704647openalex-snapshot
Functional Mechanically Interlocked Molecules: Asymmetric Organocatalysis with a Catenated Bifunctional Brønsted Acid
inferred← citeshttps://doi.org/10.1002/ange.201708266openalex-snapshot
Vollautomatisierte quantenchemische Berechnung von Spin‐Spin‐ gekoppelten magnetischen Kernspinresonanzspektren
inferred← citeshttps://doi.org/10.1002/ange.201805016openalex-snapshot
On the Mechanism of the Reactivity of 1,3‐Dialkylimidazolium Salts under Basic to Acidic Conditions: A Combined Kinetic and Computational Study
inferred← citeshttps://doi.org/10.1002/ange.201903204openalex-snapshot
Diaminodicyanochinone – Fluoreszenzfarbstoffe mit hohem Dipolmoment und Elektronenakzeptor‐Eigenschaften
inferred← citeshttps://doi.org/10.1002/ange.202007144openalex-snapshot
Regiodivergente C‐H‐ und decarboxylierende C‐C‐Alkylierung mittels Rutheniumkatalyse: ortho‐ versus meta‐Regioselektivität
inferred← citeshttps://doi.org/10.1002/ange.202507500openalex-snapshot
Elucidating Ligand‐Dependent Selectivities in Pd‐Catalyzed C–H Activations
inferred← citeshttps://doi.org/10.1002/anie.201702287openalex-snapshot
A Strong cis‐Effect in an Imidazole‐Imidazolium‐Substituted Alkene
inferred← citeshttps://doi.org/10.1002/anie.201704647openalex-snapshot
Functional Mechanically Interlocked Molecules: Asymmetric Organocatalysis with a Catenated Bifunctional Brønsted Acid
inferred← citeshttps://doi.org/10.1002/anie.201708266openalex-snapshot
Fully Automated Quantum‐Chemistry‐Based Computation of Spin–Spin‐Coupled Nuclear Magnetic Resonance Spectra
inferred← citeshttps://doi.org/10.1002/anie.201805016openalex-snapshot
On the Mechanism of the Reactivity of 1,3‐Dialkylimidazolium Salts under Basic to Acidic Conditions: A Combined Kinetic and Computational Study
inferred← citeshttps://doi.org/10.1002/anie.201903204openalex-snapshot
Diaminodicyanoquinones: Fluorescent Dyes with High Dipole Moments and Electron‐Acceptor Properties
inferred← citeshttps://doi.org/10.1002/anie.202007144openalex-snapshot
Regiodivergent C−H and Decarboxylative C−C Alkylation by Ruthenium Catalysis: ortho versus meta Position‐Selectivity
inferred← citeshttps://doi.org/10.1002/anie.202507500openalex-snapshot
Elucidating Ligand‐Dependent Selectivities in Pd‐Catalyzed C–H Activations
inferred← citeshttps://doi.org/10.1002/asia.201402673openalex-snapshot
Oligostilbenoids from the Heartwood of N. Heimii: Role of Non‐Covalent Association in their Biogenesis
inferred← citeshttps://doi.org/10.1002/cbic.201300104openalex-snapshot
Theoretical Spectroscopy of the NiII Intermediate States in the Catalytic Cycle and the Activation of [NiFe] Hydrogenases
inferred← citeshttps://doi.org/10.1002/cctc.201601399openalex-snapshot
Proton‐Reduction Reaction Catalyzed by Homoleptic Nickel–bis‐1,2‐dithiolate Complexes: Experimental and Theoretical Mechanistic Investigations
inferred← citeshttps://doi.org/10.1002/cctc.202401275openalex-snapshot
Organolanthanide‐Mediated Tandem Insertion/Cyclisation of Alkynylbenzonitriles with Secondary Amines Elucidated Through a Computational Approach
inferred← citeshttps://doi.org/10.1002/chem.200900854openalex-snapshot
Cyclopentadienyl Ruthenium–Nickel Catalysts for Biomimetic Hydrogen Evolution: Electrocatalytic Properties and Mechanistic DFT Studies
inferred← citeshttps://doi.org/10.1002/chem.201103278openalex-snapshot
Marilines A–C: Novel Phthalimidines from the Sponge‐Derived Fungus Stachylidium sp.
inferred← citeshttps://doi.org/10.1002/chem.201103680openalex-snapshot
Theoretical Study of the Oxidation of Histidine by Singlet Oxygen
inferred← citeshttps://doi.org/10.1002/chem.201301641openalex-snapshot
Mononuclear Manganese–Peroxo and Bis(μ‐oxo)dimanganese Complexes Bearing a Common N‐Methylated Macrocyclic Ligand
inferred← citeshttps://doi.org/10.1002/chem.201302204openalex-snapshot
Pestalotiopens A and B: Stereochemically Challenging Flexible Sesquiterpene‐Cyclopaldic Acid Hybrids from Pestalotiopsis sp.
inferred← citeshttps://doi.org/10.1002/chem.201403233openalex-snapshot
On the Reaction Mechanism of the Complete Intermolecular O2 Transfer between Mononuclear Nickel and Manganese Complexes with Macrocyclic Ligands
inferred← citeshttps://doi.org/10.1002/chem.201403609openalex-snapshot
Silver Corrole Complexes: Unusual Oxidation States and Near‐IR‐Absorbing Dyes
inferred← citeshttps://doi.org/10.1002/chem.201404282openalex-snapshot
Square‐Planar Ruthenium(II) Complexes: Control of Spin State by Pincer Ligand Functionalization
inferred← citeshttps://doi.org/10.1002/chem.201405551openalex-snapshot
Ring Opening of Donor–Acceptor Cyclopropanes with the Azide Ion: A Tool for Construction of N‐Heterocycles
inferred← citeshttps://doi.org/10.1002/chem.201501657openalex-snapshot
Highly Antiplasmodial Non‐Natural Oxidative Products of Dioncophylline A: Synthesis, Absolute Configuration, and Conformational Stability
inferred← citeshttps://doi.org/10.1002/chem.201503484openalex-snapshot
Core Halogenation as a Construction Principle in Tuning the Material Properties of Tetraazaperopyrenes
inferred← citeshttps://doi.org/10.1002/chem.201600699openalex-snapshot
Association and Dissociation of Grignard Reagents RMgCl and Their Turbo Variant RMgCl⋅LiCl
inferred← citeshttps://doi.org/10.1002/chem.201601001openalex-snapshot
Strongly Coupled Cyclometalated Ruthenium Triarylamine Chromophores as Sensitizers for DSSCs
inferred← citeshttps://doi.org/10.1002/chem.201601235openalex-snapshot
Analysis of the Electronic Structure of Aqueous Urea and Its Derivatives: A Systematic Soft X‐Ray–TD‐DFT Approach
inferred← citeshttps://doi.org/10.1002/chem.201602079openalex-snapshot
Di‐ and Triphosphate Recognition and Sensing with Mono‐ and Dinuclear Fluorescent Zinc(II) Complexes: Clues for the Design of Selective Chemosensors for Anions in Aqueous Media
inferred← citeshttps://doi.org/10.1002/chem.201602901openalex-snapshot
The Relationship between NMR Chemical Shifts of Thermally Polarized and Hyperpolarized 89Y Complexes and Their Solution Structures
inferred← citeshttps://doi.org/10.1002/chem.201604007openalex-snapshot
Metal–Metal Single Bonds with the Magnetic Anisotropy of Quadruple Bonds: A Systematic Series of Heterobimetallic Bismuth(II)–Rhodium(II) Formamidinate Complexes
inferred← citeshttps://doi.org/10.1002/chem.201604121openalex-snapshot
New Charge‐Transfer Complexes with 1,2,5‐Thiadiazoles as Both Electron Acceptors and Donors Featuring an Unprecedented Addition Reaction
inferred← citeshttps://doi.org/10.1002/chem.201604340openalex-snapshot
The First Lanthanide Complexes with a Redox‐Active Sulfur Diimide Ligand: Synthesis and Characterization of [LnCp*2(RN=)2S], Ln=Sm, Eu, Yb; R=SiMe3
inferred← citeshttps://doi.org/10.1002/chem.201604901openalex-snapshot
Ruthenium–Ruthenium‐Bonded [Bis{corrolato‐ruthenium(III)}]n (n=0, +1, −1) Complexes: Model Compounds for the Photosynthetic Special Pair
inferred← citeshttps://doi.org/10.1002/chem.201700959openalex-snapshot
Boosting Vis/NIR Charge‐Transfer Absorptions of Iron(II) Complexes by N‐Alkylation and N‐Deprotonation in the Ligand Backbone
inferred← citeshttps://doi.org/10.1002/chem.201701431openalex-snapshot
Ruthenium Complexes with Strongly Electron‐Donating Terpyridine Ligands: Effect of the Working Electrode on Electrochemical and Spectroelectrochemical Properties
inferred← citeshttps://doi.org/10.1002/chem.201702371openalex-snapshot
Fluoro‐Carba‐Sugars are Glycomimetic Activators of the glmS Ribozyme
inferred← citeshttps://doi.org/10.1002/chem.201702621openalex-snapshot
Ligand Noninnocence in Iron Corroles: Insights from Optical and X‐ray Absorption Spectroscopies and Electrochemical Redox Potentials
inferred← citeshttps://doi.org/10.1002/chem.201705276openalex-snapshot
C−F Bond Activation by Silylium Cation/Phosphine Frustrated Lewis Pairs: Mono‐Hydrodefluorination of PhCF3, PhCF2H and Ph2CF2
inferred← citeshttps://doi.org/10.1002/chem.201802257openalex-snapshot
Donor–Acceptor Complexes between 1,2,5‐Chalcogenadiazoles (Te, Se, S) and the Pseudohalides CN− and XCN− (X=O, S, Se, Te)
inferred← citeshttps://doi.org/10.1002/chem.201803465openalex-snapshot
Radical Anions, Radical‐Anion Salts, and Anionic Complexes of 2,1,3‐Benzochalcogenadiazoles
inferred← citeshttps://doi.org/10.1002/chem.201803606openalex-snapshot
Versatile Coordination of Azocarboxamides: Redox‐Triggered Change of the Chelating Binding Pocket in Ruthenium Complexes
inferred← citeshttps://doi.org/10.1002/chem.201804565openalex-snapshot
{FeNO}7‐Type Halogenido Nitrosyl Ferrates: Syntheses, Bonding, and Photoinduced Linkage Isomerism
inferred← citeshttps://doi.org/10.1002/chem.201901512openalex-snapshot
PIDAZTA: Structurally Constrained Chelators for the Efficient Formation of Stable Gallium‐68 Complexes at Physiological pH
inferred← citeshttps://doi.org/10.1002/chem.202100420openalex-snapshot
Analysis of Non‐innocence of Phosphaquinodimethane Ligands when Charge and Aromaticity Come into Play
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.202302979openalex-snapshot
Development of Novel Redox‐Active Organic Materials Based on Benzimidazole, Benzoxazole, and Benzothiazole: A Combined Theoretical and Experimental Screening Approach
inferred← citeshttps://doi.org/10.1002/chem.202304015openalex-snapshot
Hydroamination of Triisopropylsilyl Acetylene Sulfur Pentafluoride – a Bench‐top Route to Pentafluorosulfanylated Enamines
inferred← citeshttps://doi.org/10.1002/chem.202501913openalex-snapshot
Zirconium‐Mediated Hydroaminoalkylation of Conjugated Dienes Probed by a Computational Approach
inferred← citeshttps://doi.org/10.1002/chem.202503160openalex-snapshot
Bistability in Palladium Complexes with Two Different Redox‐Active Ligands of Orthogonal Charge Regimes
inferred← citeshttps://doi.org/10.1002/cmdc.201000370openalex-snapshot
New cis‐Configured Aziridine‐2‐carboxylates as Aspartic Acid Protease Inhibitors
inferred← citeshttps://doi.org/10.1002/cphc.201200200openalex-snapshot
EPR Studies on Branched High‐Spin Arylnitrenes
inferred← citeshttps://doi.org/10.1002/cphc.201402398openalex-snapshot
Theoretical Modeling of Low‐Energy Electronic Absorption Bands in Reduced Cobaloximes
inferred← citeshttps://doi.org/10.1002/cphc.201500121openalex-snapshot
Theoretical Characterisation of Phosphinyl Radicals and Their Magnetic Properties: g Matrix
inferred← citeshttps://doi.org/10.1002/cphc.201901083openalex-snapshot
Revisiting van der Waals Radii: From Comprehensive Structural Analysis to Knowledge‐Based Classification of Interatomic Contacts
inferred← citeshttps://doi.org/10.1002/cphc.202000089openalex-snapshot
Revisiting van der Waals Radii: From Comprehensive Structural Analysis to Knowledge‐Based Classification of Interatomic Contacts
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.201600218openalex-snapshot
Artificial Hydrogenases Based on Cobaloximes and Heme Oxygenase
inferred← citeshttps://doi.org/10.1002/cplu.202400168openalex-snapshot
Hydrothiolation of Triisopropylsilyl Acetylene Sulfur Pentafluoride – Charting the Chemical Space of β‐SF 5 Vinyl Sulfides
inferred← citeshttps://doi.org/10.1002/cssc.201701747openalex-snapshot
Ruthenium Water Oxidation Catalysts based on Pentapyridyl Ligands
inferred← citeshttps://doi.org/10.1002/ejic.201101391openalex-snapshot
Steric and Electronic Influences on the Structures of Peroxomanganese(III) Complexes Supported by Tetradentate Ligands
inferred← citeshttps://doi.org/10.1002/ejic.201500952openalex-snapshot
Formation of a Carbene–Phosphinidene Adduct by NHC‐Induced P–P Bond Cleavage in Sodium Tetramesityltetraphosphanediide
inferred← citeshttps://doi.org/10.1002/ejic.201501471openalex-snapshot
How Hydrogen Bonds Affect Reactivity and Intervalence Charge Transfer in Ferrocenium‐Phenolate Radicals
inferred← citeshttps://doi.org/10.1002/ejic.201600168openalex-snapshot
The Species of Fehling's Solution
inferred← citeshttps://doi.org/10.1002/ejic.201601329openalex-snapshot
Structure and Bonding of High‐Spin Nitrosyl–Iron(II) Compounds with Mixed N,O‐Chelators and Aqua Ligands
inferred← citeshttps://doi.org/10.1002/ejic.201700056openalex-snapshot
Structural, Electrochemical, and Photochemical Properties of Mono‐ and Digold(I) Complexes Containing Mesoionic Carbenes
inferred← citeshttps://doi.org/10.1002/ejic.201700176openalex-snapshot
1,4,7‐Triazacyclononane‐Based Bifunctional Picolinate Ligands for Efficient Copper Complexation
inferred← citeshttps://doi.org/10.1002/ejic.201700869openalex-snapshot
Basicity of N‐(Tetramesityltetraphosphacyclopentylidene)cyclohexylamine: An Unusual Diphospha(III)guanidine Derivative
inferred← citeshttps://doi.org/10.1002/ejic.201800570openalex-snapshot
Redox‐Controlled Stabilization of an Open‐Shell Intermediate in a Bioinspired Enzyme Model
inferred← citeshttps://doi.org/10.1002/ejic.202100625openalex-snapshot
Reversible Stereoisomer‐Specific Cotton Effect of the Ligand Field Transitions at a Copper(II) Binding Site of the Prion Protein
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.201301603openalex-snapshot
Hetero‐Wolff Rearrangement of an α‐Sulfinyl Carbene: Thermally Activated Intersystem Crossing of the Lowest Excited Triplet State of a Ground‐State Singlet Carbene
inferred← citeshttps://doi.org/10.1002/ejoc.201600774openalex-snapshot
Conformational Switching of Multi‐Responsive Ferrocenyl‐Phenol Conjugates
inferred← citeshttps://doi.org/10.1002/ejoc.201700256openalex-snapshot
Synthesis of Functionalized Quinolines from 4‐(o‐Nitroaryl)‐Substituted 3‐Acyl‐4,5‐Dihydrofurans: Reductive Cyclization and C=C Bond Cleavage
inferred← citeshttps://doi.org/10.1002/ejoc.202000017openalex-snapshot
EBC‐342: A Novel Tetrahydrofuran Moiety Containing Casbane from the Australian Rainforest
inferred← citeshttps://doi.org/10.1002/elan.201800832openalex-snapshot
A Novel Electrochemical Sensor Based on Silsesquioxane/Nickel (II) Phthalocyanine for the Determination of Sulfanilamide in Clinical and Drug Samples
inferred← citeshttps://doi.org/10.1002/jat.3007openalex-snapshot
Cardiotoxicity evaluation of anthracyclines in zebrafish (Danio rerio)
inferred← citeshttps://doi.org/10.1002/jcc.25055openalex-snapshot
A computational study of samarium diiodide‐induced cyclizations of N‐oxoalkyl‐substituted methyl indole‐3‐carboxylates—A rationale of the diastereoselectivity
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/jctb.70051openalex-snapshot
COSMO ‐ RS prediction, liquid–liquid equilibrium experiment and quantum chemical calculation to separate n‐hexane and n‐propanol azeotropic system with ionic liquids
inferred← citeshttps://doi.org/10.1002/jrs.5641openalex-snapshot
A proposal for the adsorption of anastrozole anticancer drug on gold nanoparticle surfaces
inferred← citeshttps://doi.org/10.1002/mame.201400345openalex-snapshot
Phase Separated Methylated Polybenzimidazole (O‐PBI) Based Anion Exchange Membranes
inferred← citeshttps://doi.org/10.1002/open.202200146openalex-snapshot
Unusually Large Effects of Charge‐assisted C−H⋅⋅⋅F Hydrogen Bonds to Anionic Fluorine in Organic Solvents: Computational Study of 19F NMR Shifts versus Thermochemistry
inferred← citeshttps://doi.org/10.1002/poc.3311openalex-snapshot
Electronic descriptors for analytical use of the benzidine‐based compounds and the mechanism of oxidative coupling of anilines
inferred← citeshttps://doi.org/10.1002/pol.20200218openalex-snapshot
Formation of luminescent states in polybenzimidazole‐based films
inferred← citeshttps://doi.org/10.1002/polb.24267openalex-snapshot
Anion conducting methylated aliphatic PBI and its calculated properties
inferred← citeshttps://doi.org/10.1002/prot.25304openalex-snapshot
Norovirus RNA‐dependent RNA polymerase: A computational study of metal‐binding preferences
inferred← citeshttps://doi.org/10.1002/qua.25564openalex-snapshot
Nickel‐substituted iron‐dependent cysteine dioxygenase: Implications for the dioxygenation activity of nickel model compounds
inferred← citeshttps://doi.org/10.1002/qua.25779openalex-snapshot
Density functional theory and ab initio studies on hyperfine coupling constants of phosphinyl radicals
inferred← citeshttps://doi.org/10.1002/wcms.1338openalex-snapshot
The COSMO and COSMO‐RS solvation models
inferred← citeshttps://doi.org/10.1002/wcms.56openalex-snapshot
The COSMO and COSMO‐RS solvation models
inferred← citeshttps://doi.org/10.1007/128_2006_081openalex-snapshot
Theoretical Bioinorganic Spectroscopy
inferred← citeshttps://doi.org/10.1007/978-0-387-84856-3_5openalex-snapshot
Spin-Hamiltonian Parameters from First Principle Calculations: Theory and Application
inferred← citeshttps://doi.org/10.1007/978-1-4419-1139-1_8openalex-snapshot
The Manganese-Calcium Cluster of the Oxygen-Evolving System: Synthetic Models, EPR Studies, and Electronic Structure Calculations
inferred← citeshttps://doi.org/10.1007/978-3-642-32034-7_21openalex-snapshot
Coordination Changes of Carboxyl Ligands at the QAFeQB Triad in Photosynthetic Reaction Centers Studied by Density-Functional Theory
inferred← citeshttps://doi.org/10.1007/978-94-007-4893-4_7openalex-snapshot
Ab Initio and Density Functional Calculations of Electronic g-Tensors for Organic Radicals
inferred← citeshttps://doi.org/10.1007/978-981-10-5651-2_7openalex-snapshot
Embedding Methods in Quantum Chemistry
inferred← citeshttps://doi.org/10.1007/978-981-10-8459-1_5openalex-snapshot
Statistical Mechanical Integral Equation Approach to Reveal the Solvation Effect on Hydrolysis Free Energy of ATP and Its Analogue
inferred← citeshttps://doi.org/10.1007/s00214-013-1383-3openalex-snapshot
DFT insight into o-semiquinone radicals and Ca2+ ion interaction: structure, g tensor, and stability
inferred← citeshttps://doi.org/10.1007/s00214-015-1778-4openalex-snapshot
Describing excited states of [n]cycloparaphenylenes by hybrid and double-hybrid density functionals: from isolated to weakly interacting molecules
inferred← citeshttps://doi.org/10.1007/s00723-014-0561-3openalex-snapshot
Electronic Structure of the Positive Radical of 13C-Labeled Poly(3-Octylthienylene Vinylene) Polymer
inferred← citeshttps://doi.org/10.1007/s00723-014-0573-zopenalex-snapshot
EPR, the X-ray Structure and DFT Calculations of the Nitroxide Biradical with One Acetylene Group in the Bridge
inferred← citeshttps://doi.org/10.1007/s00723-016-0813-5openalex-snapshot
Spin Density Distribution in a Nitroxide Biradical Containing 13C-Enriched Acetylene Groups in the Bridge: DFT Calculations and EPR Investigation
inferred← citeshttps://doi.org/10.1007/s00723-017-0942-5openalex-snapshot
Tailored Nitroxide Radicals and Biradical Containing 13C Enriched Acetylene Groups: ENDOR and DFT Investigation
inferred← citeshttps://doi.org/10.1007/s00723-018-1041-yopenalex-snapshot
Influence of Polarity and Ionic Strength on Intramolecular Spin Exchange in a Short Nitroxide Biradical, Containing Sulphur Atom in the Bridge
inferred← citeshttps://doi.org/10.1007/s00723-020-01252-8openalex-snapshot
One Electron Multiple Proton Transfer in Model Organic Donor–Acceptor Systems: Implications for High-Frequency EPR
inferred← citeshttps://doi.org/10.1007/s00723-020-01284-0openalex-snapshot
The Non-innocent Role of Spin Traps in Monitoring Radical Formation in Copper-Catalyzed Reactions
inferred← citeshttps://doi.org/10.1007/s00775-006-0138-1openalex-snapshot
A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry
inferred← citeshttps://doi.org/10.1007/s00775-009-0469-9openalex-snapshot
Insight into the copper coordination environment in the prion protein through density functional theory calculations of EPR parameters
inferred← citeshttps://doi.org/10.1007/s00775-013-1039-8openalex-snapshot
The role of solvent exclusion in the interaction between D124 and the metal site in SOD1: implications for ALS
inferred← citeshttps://doi.org/10.1007/s00775-016-1376-5openalex-snapshot
Role of N-terminal methionine residues in the redox activity of copper bound to alpha-synuclein
inferred← citeshttps://doi.org/10.1007/s00775-017-1501-0openalex-snapshot
Mn K-edge X-ray absorption studies of mononuclear Mn(III)–hydroxo complexes
inferred← citeshttps://doi.org/10.1007/s00894-015-2838-3openalex-snapshot
Unraveling the performance of dispersion-corrected functionals for the accurate description of weakly bound natural polyphenols
inferred← citeshttps://doi.org/10.1007/s00894-016-2936-xopenalex-snapshot
Stereochemistry and spectroscopic analysis of bis-Betti base derivatives of 2,3-dihydroxynaphthalene
inferred← citeshttps://doi.org/10.1007/s00894-016-3138-2openalex-snapshot
Is photoisomerization required for NO photorelease in ruthenium nitrosyl complexes?
inferred← citeshttps://doi.org/10.1007/s00894-019-3966-yopenalex-snapshot
Performance of DFT methods in the calculation of isotropic and dipolar contributions to 14N hyperfine coupling constants of nitroxide radicals
inferred← citeshttps://doi.org/10.1007/s00894-021-04807-zopenalex-snapshot
Performance of the DLPNO-CCSD and recent DFT methods in the calculation of isotropic and dipolar contributions to 14N hyperfine coupling constants of nitroxide radicals
inferred← citeshttps://doi.org/10.1007/s10008-020-04520-6openalex-snapshot
Nafion-based ionomeric polymer/metal composites operating in the air: theoretical and electrochemical analysis
inferred← citeshttps://doi.org/10.1007/s10008-024-06054-7openalex-snapshot
Enhancement of exciton properties in poly(3-hexylthiophene) via carbon nitride composites
inferred← citeshttps://doi.org/10.1007/s10593-014-1497-0openalex-snapshot
Pummerer Reactions of Thiopyran Derivatives as a Method for the Preparation of Trifluoro-Methyl-Substituted Thiolanes with Antiviral Activity
inferred← citeshttps://doi.org/10.1007/s10965-021-02659-yopenalex-snapshot
Preparation of a magnetic molecularly imprinted polymer for non-invasive determination of cortisol
inferred← citeshttps://doi.org/10.1007/s10973-015-5007-0openalex-snapshot
Thermal stability and degradation of binuclear hexaaqua-bis(ethylenediamine)-(μ 2-pyromellitato)dinickel(II) tetrahydrate
inferred← citeshttps://doi.org/10.1007/s10973-017-6458-2openalex-snapshot
Synthesis and thermal stability of cis-dichloro[(E)-ethyl-2-(2-((8-hydroxyquinolin-2-il)methylene)hidrazinyl)acetate-κ2 N]-palladium(II) complex
inferred← citeshttps://doi.org/10.1007/s11172-015-0893-7openalex-snapshot
Donor-acceptor coordination of anions by chalcogen atoms of 1,2,5-chalcogenadiazoles
inferred← citeshttps://doi.org/10.1007/s11172-015-0946-yopenalex-snapshot
One-pot synthesis of imidazo[1,2-b]pyrazole derivatives
inferred← citeshttps://doi.org/10.1007/s11172-016-1410-3openalex-snapshot
Coordination compounds of CuCl2 with 1-(N-heterylmethyl)silatranes
inferred← citeshttps://doi.org/10.1007/s11172-019-2550-zopenalex-snapshot
Stereoinversion in the diastereoselective acylation of benzoxazine derivatives with 2-aryloxypropionyl chlorides
inferred← citeshttps://doi.org/10.1007/s11172-022-3513-3openalex-snapshot
Theoretical study of the stereoselectivity in the reaction of 4-haloglutamic acid derivatives with arylamines
inferred← citeshttps://doi.org/10.1007/s11224-011-9893-xopenalex-snapshot
Environment-induced stabilization of hydrogen-bonded dimers in crystal of lysine (5-methyl-1H-[1,2,4]triazol-3ylsulfanyl)-acetate
inferred← citeshttps://doi.org/10.1007/s11696-019-00714-zopenalex-snapshot
Prototypical cis-ruthenium(II) complexes present differential fluorescent staining in walled-cell models (yeasts)
inferred← citeshttps://doi.org/10.1007/s40735-023-00769-2openalex-snapshot
Investigation and Valorization of the Moroccan Salvia Officinalis L. Essential Oil: Phytochemistry, Potential in Corrosion Inhibition, Antibacterial Activity, and Theoretical Modeling
inferred← citeshttps://doi.org/10.1016/j.bbabio.2011.12.008openalex-snapshot
High-valent [MnFe] and [FeFe] cofactors in ribonucleotide reductases
inferred← citeshttps://doi.org/10.1016/j.biomaterials.2018.07.004openalex-snapshot
Long-term monitoring of tumor-related autophagy in vivo by Fe3O4NO· nanoparticles
inferred← citeshttps://doi.org/10.1016/j.bioorg.2017.03.002openalex-snapshot
Selective fluorescence sensing and quantification of uric acid by naphthyridine-based receptor in biological sample
inferred← citeshttps://doi.org/10.1016/j.bpj.2021.09.021openalex-snapshot
Resolving distance variations by single-molecule FRET and EPR spectroscopy using rotamer libraries
inferred← citeshttps://doi.org/10.1016/j.carbon.2016.07.041openalex-snapshot
Reduced graphene oxide enhancing the photoelectrochemical properties of poly(3-hexylthiophene)
inferred← citeshttps://doi.org/10.1016/j.cclet.2017.08.019openalex-snapshot
Synthesis and properties of novel heat-resistant fluorescent conjugated polymers with bisindolylmaleimide
inferred← citeshttps://doi.org/10.1016/j.ccr.2006.05.019openalex-snapshot
Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities
inferred← citeshttps://doi.org/10.1016/j.chemgeo.2017.11.009openalex-snapshot
Complexation of copper in acetate-rich low-temperature hydrothermal fluids: Evidence from ab initio molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.chemphys.2008.10.021openalex-snapshot
Electromagnetic fields in relativistic one-particle equations
inferred← citeshttps://doi.org/10.1016/j.chemphys.2025.112955openalex-snapshot
From experimental exploration to mechanistic insight: Separation mechanism of ionic liquids for methanol-acetonitrile azeotrope
inferred← citeshttps://doi.org/10.1016/j.chroma.2009.01.026openalex-snapshot
Theoretical characterization of gas–liquid chromatographic stationary phases with quantum chemical descriptors
inferred← citeshttps://doi.org/10.1016/j.colsurfb.2018.07.001openalex-snapshot
Insights on the transport of tamoxifen by gold nanoparticles for MCF-7 breast cancer cells based on SERS spectroscopy
inferred← citeshttps://doi.org/10.1016/j.comptc.2014.01.015openalex-snapshot
Radical sites in humic acids: A theoretical study on protocatechuic and gallic acids
inferred← citeshttps://doi.org/10.1016/j.comptc.2025.115348openalex-snapshot
Comparison of quantum chemical approach and mixed approach using AI in study of reactions involving silanediamides
inferred← citeshttps://doi.org/10.1016/j.comptc.2026.116080openalex-snapshot
Computational study of demethylation of nitrogen-containing veratrole derivatives using BBr₃: challenges and prospects
inferred← citeshttps://doi.org/10.1016/j.cplett.2006.04.110openalex-snapshot
Effects of restricted rotations and solvents on the calculated 2,2′-diphenyl-1-picrylhydrazyl g tensors
inferred← citeshttps://doi.org/10.1016/j.cplett.2009.03.035openalex-snapshot
Solvent effect on EPR, molecular and electronic properties of semiquinone radical derived from 3,4-dihydroxybenzoic acid as model for humic acid transient radicals: High-field EPR and DFT studies
inferred← citeshttps://doi.org/10.1016/j.cplett.2010.05.063openalex-snapshot
Protic and aprotic solvent effect on molecular properties and -tensors of o-semiquinones with various aromacity and heteroatoms: A DFT study
inferred← citeshttps://doi.org/10.1016/j.cplett.2010.10.014openalex-snapshot
Preferred dissociative mechanism of phosphate monoester hydrolysis in low dielectric environments
inferred← citeshttps://doi.org/10.1016/j.dyepig.2015.02.012openalex-snapshot
The effect of spin–orbit coupling on selenadiazolo- and thiadiazolo- fused 1,10-phenanthrolines
inferred← citeshttps://doi.org/10.1016/j.dyepig.2019.107671openalex-snapshot
The role of a simple and effective salicylidene derivative. Spectral broadening and performance improvement of PFO-based all-solution processed OLEDs
inferred← citeshttps://doi.org/10.1016/j.electacta.2016.12.188openalex-snapshot
Properties improvement of poly(o-methoxyaniline) based supercapacitors: experimental and theoretical behaviour study of self-doping effect
inferred← citeshttps://doi.org/10.1016/j.electacta.2018.03.093openalex-snapshot
Identifying intermediates in the reductive intramolecular cyclisation of allyl 2-bromobenzyl ether by an improved electron paramagnetic resonance spectroelectrochemical electrode design combined with density functional theory calculations
inferred← citeshttps://doi.org/10.1016/j.electacta.2018.03.111openalex-snapshot
Mechanistic study of the [(dpp-bian)Re(CO)3Br] electrochemical reduction using in situ EPR spectroscopy and computational chemistry
inferred← citeshttps://doi.org/10.1016/j.electacta.2019.03.046openalex-snapshot
Insights into the radical-radical and radical-substrate dimerization processes for substituted phenylmethylenepyrans
inferred← citeshttps://doi.org/10.1016/j.foodchem.2013.07.006openalex-snapshot
Tuning color variation in grape anthocyanins at the molecular scale
inferred← citeshttps://doi.org/10.1016/j.foodchem.2019.05.172openalex-snapshot
Computational aspects of anthocyanidins and anthocyanins: A review
inferred← citeshttps://doi.org/10.1016/j.fuel.2022.125034openalex-snapshot
Alkylation catalyzed by H2SO4: Promoting effects of ASO on the solubility of isobutane in acid phase
inferred← citeshttps://doi.org/10.1016/j.fuel.2024.134225openalex-snapshot
Study on vapor–liquid equilibrium for the separation of ethyl acetate and isopropanol azeotrope using phosphonium-based ionic liquids
inferred← citeshttps://doi.org/10.1016/j.gca.2012.03.010openalex-snapshot
Protonated o-semiquinone radical as a mimetic of the humic acids native radicals: A DFT approach to the molecular structure and EPR properties
inferred← citeshttps://doi.org/10.1016/j.ica.2010.12.041openalex-snapshot
Density functional theory studies on a designed photoactive {FeNO}6 nitrosyl and the corresponding photoinactive {FeNO}7 species: Insight into the origin of NO photolability
inferred← citeshttps://doi.org/10.1016/j.ica.2025.122636openalex-snapshot
Photoluminescent Pt(II) and Pd(II) complexes [M(diphosphine)(btdt)] of the 2,1,3-benzothiadiazole-5,6-dithiolate ligand
inferred← citeshttps://doi.org/10.1016/j.icarus.2026.117134openalex-snapshot
Novel chemical pathways for the formation of nucleobase precursors via benzene π-bond addition to HCN
inferred← citeshttps://doi.org/10.1016/j.ijpharm.2021.120246openalex-snapshot
Determination of co-crystal phase purity by mid infrared spectroscopy and multiple curve resolution
inferred← citeshttps://doi.org/10.1016/j.jcat.2026.116834openalex-snapshot
Phenoxyiminato Cobalt(II) complexes in hydroboration of terminal and internal alkenes
inferred← citeshttps://doi.org/10.1016/j.jcou.2017.06.012openalex-snapshot
Predicting CO2 capture of ionic liquids using machine learning
inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2015.05.010openalex-snapshot
Preparation, stability, and photoreactivity of thiolato ruthenium polypyridyl complexes: Can cysteine derivatives protect ruthenium-based anticancer complexes?
inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2016.07.012openalex-snapshot
EPR and DFT analysis of biologically relevant chromium(V) complexes with d -glucitol and d -glucose
inferred← citeshttps://doi.org/10.1016/j.jmgm.2017.01.021openalex-snapshot
Effects of metal-ion replacement on pyrazinamidase activity: A quantum mechanical study
inferred← citeshttps://doi.org/10.1016/j.jmgm.2017.12.011openalex-snapshot
Structural and quantum mechanical computations to elucidate the altered binding mechanism of metal and drug with pyrazinamidase from Mycobacterium tuberculosis due to mutagenicity
inferred← citeshttps://doi.org/10.1016/j.jmr.2018.01.007openalex-snapshot
Disentangling overlapping high-field EPR spectra of organic radicals: Identification of light-induced polarons in the record fullerene-free solar cell blend PBDB-T:ITIC
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2012.07.020openalex-snapshot
Synthesis, spectroelectrochemistry and electronic structure calculations of 4-(2-ferrocenylvinyl)-[2.2]-paracyclophane and 4,12-di-(2-ferrocenylvinyl)-[2.2]-paracyclophane
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2013.08.036openalex-snapshot
The reaction of [Fe3(CO)12] with HC CSiR3 (R = Me, Ph) and reactivity of [HFe3(CO)9(CCSiMe3)] with amines. Theoretical studies on NMR 1H and 13C chemical shifts and some advances in the theoretical determinations of pKa in cluster compounds
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2017.03.004openalex-snapshot
Competitive Te-Te and C-Te bond cleavage in the oxidative addition of diaryl and dialkyl ditellurides to Pt(0) centers
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2018.01.024openalex-snapshot
Hypervalent benzophenones
inferred← citeshttps://doi.org/10.1016/j.jpcs.2017.08.021openalex-snapshot
Molecular design of novel fullerene-based acceptors for enhancing the open circuit voltage in polymer solar cells
inferred← citeshttps://doi.org/10.1016/j.jphotochem.2016.09.008openalex-snapshot
Synthesis, photophysical properties and spectroelectrochemical characterization of 10-(4-methyl-bipyridyl)-5,15-(pentafluorophenyl)corrole
inferred← citeshttps://doi.org/10.1016/j.jphotochem.2016.10.007openalex-snapshot
Transient spectroscopic characterization and theoretical modeling of fulvic acid radicals formed by UV-A radiation
inferred← citeshttps://doi.org/10.1016/j.matchemphys.2014.09.052openalex-snapshot
Thermally activated 3D to 2D structural transformation of [Ni2(en)2(H2O)6(pyr)]·4H2O flexible coordination polymer
inferred← citeshttps://doi.org/10.1016/j.matchemphys.2017.07.069openalex-snapshot
A theoretical investigation of the structural, electronic and UV–vis absorption spectra of fullerene derivatives based on PC61B-NHCS compound
inferred← citeshttps://doi.org/10.1016/j.mencom.2015.07.010openalex-snapshot
Spin propagation through the C–C and C–H bonds
inferred← citeshttps://doi.org/10.1016/j.mencom.2016.07.022openalex-snapshot
Cyclic form of the aziridine radical cation in a CF3CCl3 matrix at 77 K
inferred← citeshttps://doi.org/10.1016/j.mencom.2017.09.016openalex-snapshot
Photoisomerization of methylthiirane radical cations in freonic matrices at 77 K
inferred← citeshttps://doi.org/10.1016/j.mencom.2020.01.022openalex-snapshot
Photoinduced deprotonation of cyclopentene oxide radical cations in low-temperature Freon matrices
inferred← citeshttps://doi.org/10.1016/j.mencom.2021.03.003openalex-snapshot
Photochemical transformations of exo-2,3-norbornene oxide radical cations in the CF3CCl3 matrix at 77 K
inferred← citeshttps://doi.org/10.1016/j.mencom.2021.04.020openalex-snapshot
Effect of Freon matrices on the intermediates stabilized in X-ray irradiated 1,7-dioxaspiro[5,5]undecane solutions at 77 K
inferred← citeshttps://doi.org/10.1016/j.microc.2018.04.022openalex-snapshot
Quantum chemical computation-based strategy for alternating least squares initialization in multivariate curve resolution analysis of spectral-pH data
inferred← citeshttps://doi.org/10.1016/j.molliq.2017.12.131openalex-snapshot
Assessing ionicity of protic ionic liquids by far IR spectroscopy
inferred← citeshttps://doi.org/10.1016/j.molliq.2020.114647openalex-snapshot
Ionic liquids as entrainers for terpenes fractionation and other relevant separation problems
showing the first 200 of 586 · page through all 586
Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.