On the public citation graph
Benchmarking of Density Functionals for the Accurate Description of Thiol–Disulfide Exchange
0 signed · 208 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known work and none has been retracted — and get a dated CiteStamped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/(sici)1096-987x(199803)19:4<418::aid-jcc4>3.0.co;2-vopenalex-snapshot
Implementation and validation of the Lacks-Gordon exchange functional in conventional density functional and adiabatic connection methods
inferredcites →https://doi.org/10.1002/(sici)1097-461x(1998)69:4<581::aid-qua16>3.0.co;2-2openalex-snapshot
Virtual space level shifting and correlation energies
inferredcites →https://doi.org/10.1002/9780470034408.ch13openalex-snapshot
Thiol—disulfide interchange
inferredcites →https://doi.org/10.1002/bip.20972openalex-snapshot
Reductive unfolding of serum albumins uncovered by Raman spectroscopy
inferredcites →https://doi.org/10.1002/chem.200305343openalex-snapshot
Theoretical Insights into the Mechanism for Thiol/Disulfide Exchange
inferredcites →https://doi.org/10.1002/jcc.10189openalex-snapshot
Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model
inferredcites →https://doi.org/10.1002/jcc.20404openalex-snapshot
Determination of the ΔpKa between the active site cysteines of thioredoxin and DsbA
inferredcites →https://doi.org/10.1002/jcc.20495openalex-snapshot
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
inferredcites →https://doi.org/10.1002/jcc.21013openalex-snapshot
Mechanistic studies on the formation of glycosidase‐substrate and glycosidase‐inhibitor covalent intermediates
inferredcites →https://doi.org/10.1002/jcc.21086openalex-snapshot
Role of the variable active site residues in the function of thioredoxin family oxidoreductases
inferredcites →https://doi.org/10.1002/jcc.21759openalex-snapshot
Effect of the damping function in dispersion corrected density functional theory
inferredcites →https://doi.org/10.1002/jcc.23349openalex-snapshot
Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for copper complexes
inferredcites →https://doi.org/10.1002/jcc.23458openalex-snapshot
Coupled‐cluster reaction barriers of : An application of the coupled‐cluster//Kohn–Sham density functional theory model chemistry
inferredcites →https://doi.org/10.1002/jcc.540040303openalex-snapshot
Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–F
inferredcites →https://doi.org/10.1002/poc.548openalex-snapshot
Adiabatic connection method for X− + RX nucleophilic substitution reactions (X = F, Cl)
inferredcites →https://doi.org/10.1002/qua.24580openalex-snapshot
Odd‐hydrogen: An account on electronic structure, kinetics, and role of water in mediating reactions with atmospheric ozone. Just a catalyst or far beyond?
inferredcites →https://doi.org/10.1002/qua.560140503openalex-snapshot
Electron correlation theories and their application to the study of simple reaction potential surfaces
inferredcites →https://doi.org/10.1002/qua.560140504openalex-snapshot
Many‐body perturbation theory, coupled‐pair many‐electron theory, and the importance of quadruple excitations for the correlation problem
inferredcites →https://doi.org/10.1007/bf00533485openalex-snapshot
The influence of polarization functions on molecular orbital hydrogenation energies
inferredcites →https://doi.org/10.1007/bf01119803openalex-snapshot
Enzyme regulation by biological disulfides
inferredcites →https://doi.org/10.1007/s00214-007-0310-xopenalex-snapshot
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
inferredcites →https://doi.org/10.1016/0009-2614(80)80628-2openalex-snapshot
The isomers of silacyclopropane
inferredcites →https://doi.org/10.1016/0009-2614(89)87234-3openalex-snapshot
Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr
inferredcites →https://doi.org/10.1016/0009-2614(94)00070-0openalex-snapshot
A doubles correction to electronic excited states from configuration interaction in the space of single substitutions
inferredcites →https://doi.org/10.1016/b978-0-12-817790-7.00016-0openalex-snapshot
Electronic structure of solids
inferredcites →https://doi.org/10.1016/j.cplett.2004.06.011openalex-snapshot
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
inferredcites →https://doi.org/10.1016/j.cplett.2010.11.062openalex-snapshot
Performances of recently-proposed functionals for describing disulfide radical anions and similar systems
inferredcites →https://doi.org/10.1016/j.pbiomolbio.2005.06.012openalex-snapshot
Similarities and differences in the thioredoxin superfamily
inferredcites →https://doi.org/10.1016/s0009-2614(01)00581-4openalex-snapshot
Assessment of a new local exchange functional OPTX
inferredcites →https://doi.org/10.1016/s0009-2614(02)01423-9openalex-snapshot
On the convergence of the (ΔECCSD(T)−ΔEMP2) term for complexes with multiple H-bonds
inferredcites →https://doi.org/10.1016/s0009-2614(89)87395-6openalex-snapshot
A fifth-order perturbation comparison of electron correlation theories
inferredcites →https://doi.org/10.1016/s0009-2614(97)00651-9openalex-snapshot
Toward reliable adiabatic connection models free from adjustable parameters
inferredcites →https://doi.org/10.1016/s0009-2614(98)00111-0openalex-snapshot
Basis-set convergence in correlated calculations on Ne, N2, and H2O
inferredcites →https://doi.org/10.1016/s0009-2614(98)00866-5openalex-snapshot
Basis-set extrapolation
inferredcites →https://doi.org/10.1016/s0968-0004(03)00057-4openalex-snapshot
Disulfide bonds as switches for protein function
inferredcites →https://doi.org/10.1017/s0305004100011683openalex-snapshot
The calculation of atomic fields
inferredcites →https://doi.org/10.1021/bi992922oopenalex-snapshot
Disulfide Bonds and Protein Folding
inferredcites →https://doi.org/10.1021/ct049851dopenalex-snapshot
Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory
inferredcites →https://doi.org/10.1021/ct0502763openalex-snapshot
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
inferredcites →https://doi.org/10.1021/ct100364xopenalex-snapshot
How Well Can Kohn−Sham DFT Describe the HO2 + O3 Reaction?
inferredcites →https://doi.org/10.1021/ct1006604openalex-snapshot
Density Functional Theory for Reaction Energies: Test of Meta and Hybrid Meta Functionals, Range-Separated Functionals, and Other High-Performance Functionals
inferredcites →https://doi.org/10.1021/ct200309vopenalex-snapshot
Accuracy of Density Functionals in the Prediction of Electronic Proton Affinities of Amino Acid Side Chains
inferredcites →https://doi.org/10.1021/ct3002656openalex-snapshot
Exchange–Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient
inferredcites →https://doi.org/10.1021/ct300778eopenalex-snapshot
A Density Functional with Spherical Atom Dispersion Terms
inferredcites →https://doi.org/10.1021/ct301064topenalex-snapshot
Halogen Bonds: Benchmarks and Theoretical Analysis
inferredcites →https://doi.org/10.1021/ct400321mopenalex-snapshot
Efficient Methods for the Quantum Chemical Treatment of Protein Structures: The Effects of London-Dispersion and Basis-Set Incompleteness on Peptide and Water-Cluster Geometries
inferredcites →https://doi.org/10.1021/ct900174fopenalex-snapshot
Phenylalanyl-Glycyl-Phenylalanine Tripeptide: A Model System for Aromatic−Aromatic Side Chain Interactions in Proteins
inferredcites →https://doi.org/10.1021/ct900489gopenalex-snapshot
A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals
inferredcites →https://doi.org/10.1021/ct900639jopenalex-snapshot
Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals
inferredcites →https://doi.org/10.1021/ct900649eopenalex-snapshot
Benchmarking of DFT Functionals for the Hydrolysis of Phosphodiester Bonds
inferredcites →https://doi.org/10.1021/j100046a014openalex-snapshot
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields: A Comparison of Local, Nonlocal, and Hybrid Density Functionals
inferredcites →https://doi.org/10.1021/ja026759nopenalex-snapshot
Toward True DNA Base-Stacking Energies: MP2, CCSD(T), and Complete Basis Set Calculations
inferredcites →https://doi.org/10.1021/ja104763qopenalex-snapshot
Atomistic Evidence of How Force Dynamically Regulates Thiol/Disulfide Exchange
inferredcites →https://doi.org/10.1021/ja204229mopenalex-snapshot
Mechanism of Formation of the Internal Aldimine in Pyridoxal 5′-Phosphate-Dependent Enzymes
inferredcites →https://doi.org/10.1021/ja304601kopenalex-snapshot
The Catalytic Mechanism of HIV-1 Integrase for DNA 3′-End Processing Established by QM/MM Calculations
inferredcites →https://doi.org/10.1021/ja310165uopenalex-snapshot
Unraveling the Enigmatic Mechanism of l -Asparaginase II with QM/QM Calculations
inferredcites →https://doi.org/10.1021/ja409896yopenalex-snapshot
Spectral Tuning of Ultraviolet Cone Pigments: An Interhelical Lock Mechanism
inferredcites →https://doi.org/10.1021/jo302156popenalex-snapshot
Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem
inferredcites →https://doi.org/10.1021/jo960917+openalex-snapshot
Kinetics and Equilibria of the Thiol/Disulfide Exchange Reactions of Somatostatin with Glutathione
inferredcites →https://doi.org/10.1021/jp021590lopenalex-snapshot
Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory
inferredcites →https://doi.org/10.1021/jp045141sopenalex-snapshot
Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods
inferredcites →https://doi.org/10.1021/jp048147qopenalex-snapshot
Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions
inferredcites →https://doi.org/10.1021/jp049908sopenalex-snapshot
Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics
inferredcites →https://doi.org/10.1021/jp052436copenalex-snapshot
Improved Density Functionals for Water
inferredcites →https://doi.org/10.1021/jp052571popenalex-snapshot
Infinite-Basis Calculations of Binding Energies for the Hydrogen Bonded and Stacked Tetramers of Formic Acid and Formamide and Their Use for Validation of Hybrid DFT and ab Initio Methods
inferredcites →https://doi.org/10.1021/jp053275fopenalex-snapshot
Theoretical Study of the Unusual Protonation Properties of the Active Site Cysteines in Thioredoxin
inferredcites →https://doi.org/10.1021/jp060231dopenalex-snapshot
Comparative DFT Study of van der Waals Complexes: Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas Dimers
inferredcites →https://doi.org/10.1021/jp066479kopenalex-snapshot
Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States
inferredcites →https://doi.org/10.1021/jp0734474openalex-snapshot
General Performance of Density Functionals
inferredcites →https://doi.org/10.1021/jp1070852openalex-snapshot
DSD-BLYP: A General Purpose Double Hybrid Density Functional Including Spin Component Scaling and Dispersion Correction
inferredcites →https://doi.org/10.1021/jp109428gopenalex-snapshot
Influence of External Force on Properties and Reactivity of Disulfide Bonds
inferredcites →https://doi.org/10.1021/jp401384dopenalex-snapshot
Accurate Determination of the Reaction Course in HY2 ⇌ Y + YH (Y = O, S): Detailed Analysis of the Covalent- to Hydrogen-Bonding Transition
inferredcites →https://doi.org/10.1021/jp7104665openalex-snapshot
Mechanism of Thioredoxin-Catalyzed Disulfide Reduction. Activation of the Buried Thiol and Role of the Variable Active-Site Residues
inferredcites →https://doi.org/10.1021/jp801805popenalex-snapshot
Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics
inferredcites →https://doi.org/10.1021/jp9716997openalex-snapshot
Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
inferredcites →https://doi.org/10.1021/jz201525mopenalex-snapshot
M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics
inferredcites →https://doi.org/10.1038/317267a0openalex-snapshot
Sequence of protein disulphide isomerase and implications of its relationship to thioredoxin
inferredcites →https://doi.org/10.1038/nature06231openalex-snapshot
Probing the chemistry of thioredoxin catalysis with force
inferredcites →https://doi.org/10.1038/nrm954openalex-snapshot
Formation and transfer of disulphide bonds in living cells
inferredcites →https://doi.org/10.1039/b608478hopenalex-snapshot
Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effects
inferredcites →https://doi.org/10.1039/b719294kopenalex-snapshot
Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field
inferredcites →https://doi.org/10.1039/c0cp02984jopenalex-snapshot
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
inferredcites →https://doi.org/10.1039/c2cp42025bopenalex-snapshot
An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics
inferredcites →https://doi.org/10.1039/c2cp42576aopenalex-snapshot
Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics
inferredcites →https://doi.org/10.1039/c2dt12232dopenalex-snapshot
The accuracy of DFT-optimized geometries of functional transition metal compounds: a validation study of catalysts for olefin metathesis and other reactions in the homogeneous phase
inferredcites →https://doi.org/10.1063/1.1383587openalex-snapshot
A long-range correction scheme for generalized-gradient-approximation exchange functionals
inferredcites →https://doi.org/10.1063/1.1390516openalex-snapshot
Two-body coupled cluster expansions
inferredcites →https://doi.org/10.1063/1.1412605openalex-snapshot
Hybrid exchange-correlation functional determined from thermochemical data and ab initio potentials
inferredcites →https://doi.org/10.1063/1.1521432openalex-snapshot
Validation and assessment of an accurate approach to the correlation problem in density functional theory: The Kriger–Chen–Iafrate–Savin model
inferredcites →https://doi.org/10.1063/1.1589004openalex-snapshot
The role of the basis set: Assessing density functional theory
inferredcites →https://doi.org/10.1063/1.1674902openalex-snapshot
Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules
inferredcites →https://doi.org/10.1063/1.1677527openalex-snapshot
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
inferredcites →https://doi.org/10.1063/1.1760074openalex-snapshot
Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional
inferredcites →https://doi.org/10.1063/1.1774975openalex-snapshot
Development of density functionals for thermochemical kinetics
inferredcites →https://doi.org/10.1063/1.1884601openalex-snapshot
Exchange-hole dipole moment and the dispersion interaction
inferredcites →https://doi.org/10.1063/1.1906205openalex-snapshot
On geometries of stacked and H-bonded nucleic acid base pairs determined at various DFT, MP2, and CCSD(T) levels up to the CCSD(T)/complete basis set limit level
inferredcites →https://doi.org/10.1063/1.2148954openalex-snapshot
Semiempirical hybrid density functional with perturbative second-order correlation
inferredcites →https://doi.org/10.1063/1.2244560openalex-snapshot
Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals
inferredcites →https://doi.org/10.1063/1.2409292openalex-snapshot
Assessment of a long-range corrected hybrid functional
inferredcites →https://doi.org/10.1063/1.2723119openalex-snapshot
Tests of functionals for systems with fractional electron number
inferredcites →https://doi.org/10.1063/1.2741259openalex-snapshot
Extrapolating to the one-electron basis-set limit in electronic structure calculations
inferredcites →https://doi.org/10.1063/1.2834918openalex-snapshot
Systematic optimization of long-range corrected hybrid density functionals
inferredcites →https://doi.org/10.1063/1.3129035openalex-snapshot
Quantum Theory of Molecules and Solids Vol. 4: The Self-Consistent Field for Molecules and Solids
inferredcites →https://doi.org/10.1063/1.3382344openalex-snapshot
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
inferredcites →https://doi.org/10.1063/1.3424845openalex-snapshot
XYG3s: Speedup of the XYG3 fifth-rung density functional with scaling-all-correlation method
inferredcites →https://doi.org/10.1063/1.3488649openalex-snapshot
Basis set dependence of the doubly hybrid XYG3 functional
inferredcites →https://doi.org/10.1063/1.3663871openalex-snapshot
Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry
inferredcites →https://doi.org/10.1063/1.438955openalex-snapshot
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
inferredcites →https://doi.org/10.1063/1.438980openalex-snapshot
Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18
inferredcites →https://doi.org/10.1063/1.443164openalex-snapshot
A full coupled-cluster singles and doubles model: The inclusion of disconnected triples
inferredcites →https://doi.org/10.1063/1.444267openalex-snapshot
Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements
inferredcites →https://doi.org/10.1063/1.447079openalex-snapshot
Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
inferredcites →https://doi.org/10.1063/1.453520openalex-snapshot
Quadratic configuration interaction. A general technique for determining electron correlation energies
inferredcites →https://doi.org/10.1063/1.455269openalex-snapshot
An efficient reformulation of the closed-shell coupled cluster single and double excitation (CCSD) equations
inferredcites →https://doi.org/10.1063/1.455827openalex-snapshot
Is coupled cluster singles and doubles (CCSD) more computationally intensive than quadratic configuration interaction (QCISD)?
inferredcites →https://doi.org/10.1063/1.456153openalex-snapshot
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
inferredcites →https://doi.org/10.1063/1.462569openalex-snapshot
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
inferredcites →https://doi.org/10.1063/1.464303openalex-snapshot
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
inferredcites →https://doi.org/10.1063/1.467146openalex-snapshot
Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
inferredcites →https://doi.org/10.1063/1.470829openalex-snapshot
Density-functional thermochemistry. IV. A new dynamical correlation functional and implications for exact-exchange mixing
inferredcites →https://doi.org/10.1063/1.473863openalex-snapshot
Basis-set convergence of correlated calculations on water
inferredcites →https://doi.org/10.1063/1.475007openalex-snapshot
Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals
inferredcites →https://doi.org/10.1063/1.475428openalex-snapshot
Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models
inferredcites →https://doi.org/10.1063/1.476438openalex-snapshot
Optimized density functionals from the extended G2 test set
inferredcites →https://doi.org/10.1063/1.476577openalex-snapshot
A novel form for the exchange-correlation energy functional
inferredcites →https://doi.org/10.1063/1.476928openalex-snapshot
Generalized gradient approximation to the angle- and system-averaged exchange hole
inferredcites →https://doi.org/10.1063/1.477267openalex-snapshot
Development and assessment of new exchange-correlation functionals
inferredcites →https://doi.org/10.1063/1.478522openalex-snapshot
Toward reliable density functional methods without adjustable parameters: The PBE0 model
inferredcites →https://doi.org/10.1063/1.478678openalex-snapshot
Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton
inferredcites →https://doi.org/10.1063/1.4846295openalex-snapshot
Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes
inferredcites →https://doi.org/10.1073/pnas.0308730100openalex-snapshot
The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
inferredcites →https://doi.org/10.1073/pnas.0511035103openalex-snapshot
Force-dependent chemical kinetics of disulfide bond reduction observed with single-molecule techniques
inferredcites →https://doi.org/10.1073/pnas.0901093106openalex-snapshot
Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics
inferredcites →https://doi.org/10.1073/pnas.89.17.7944openalex-snapshot
Equilibrium and kinetic constants for the thiol-disulfide interchange reaction between glutathione and dithiothreitol.
inferredcites →https://doi.org/10.1074/jbc.m110.141960openalex-snapshot
Mapping the Catalytic Cycle of Schistosoma mansoni Thioredoxin Glutathione Reductase by X-ray Crystallography
inferredcites →https://doi.org/10.1074/jbc.r109.011932openalex-snapshot
Single-molecule Force Spectroscopy Approach to Enzyme Catalysis
inferredcites →https://doi.org/10.1080/00268970010018431openalex-snapshot
Left-right correlation energy
inferredcites →https://doi.org/10.1080/00268977400100171openalex-snapshot
Accuracy of AH n equilibrium geometries by single determinant molecular orbital theory
inferredcites →https://doi.org/10.1080/00268979609482484openalex-snapshot
A new gradient-corrected exchange functional
inferredcites →https://doi.org/10.1080/00268979909483096openalex-snapshot
Analytical second derivatives for excited electronic states using the single excitation configuration interaction method: theory and application to benzo[a]pyrene and chalcone
inferredcites →https://doi.org/10.1093/oso/9780198551669.003.0001openalex-snapshot
Electronic Structure of Solids
inferredcites →https://doi.org/10.1093/protein/gzt063openalex-snapshot
Occurrence of protein disulfide bonds in different domains of life: a comparison of proteins from the Protein Data Bank
inferredcites →https://doi.org/10.1098/rsta.2012.0476openalex-snapshot
Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics
inferredcites →https://doi.org/10.1103/physrev.140.a1133openalex-snapshot
Self-Consistent Equations Including Exchange and Correlation Effects
inferredcites →https://doi.org/10.1103/physrev.46.618openalex-snapshot
Note on an Approximation Treatment for Many-Electron Systems
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/physreva.39.3761openalex-snapshot
Exchange holes in inhomogeneous systems: A coordinate-space model
inferredcites →https://doi.org/10.1103/physrevb.23.5048openalex-snapshot
Self-interaction correction to density-functional approximations for many-electron systems
inferredcites →https://doi.org/10.1103/physrevb.33.8822openalex-snapshot
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
inferredcites →https://doi.org/10.1103/physrevb.37.785openalex-snapshot
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
inferredcites →https://doi.org/10.1103/physrevb.46.6671openalex-snapshot
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
inferredcites →https://doi.org/10.1103/physrevb.48.4978.2openalex-snapshot
Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
inferredcites →https://doi.org/10.1103/physrevb.54.16533openalex-snapshot
Generalized gradient approximation for the exchange-correlation hole of a many-electron system
inferredcites →https://doi.org/10.1103/physrevlett.103.026403openalex-snapshot
Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-snapshot
Generalized Gradient Approximation Made Simple
inferredcites →https://doi.org/10.1103/physrevlett.78.1396openalex-snapshot
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
inferredcites →https://doi.org/10.1103/physrevlett.82.2544openalex-snapshot
Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation
inferredcites →https://doi.org/10.1103/physrevlett.91.146401openalex-snapshot
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
inferredcites →https://doi.org/10.1139/p80-159openalex-snapshot
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
inferredcites →https://doi.org/10.1146/annurev-biophys-050511-102321openalex-snapshot
Disulfide Bonding in Protein Biophysics
inferredcites →https://doi.org/10.1146/annurev.genet.32.1.163openalex-snapshot
THE GENETICS OF DISULFIDE BOND METABOLISM
inferredcites →https://doi.org/10.1371/journal.pone.0059175openalex-snapshot
A Single Disulfide Bond Disruption in the β3 Integrin Subunit Promotes Thiol/Disulfide Exchange, a Molecular Dynamics Study
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.2139/ssrn.4795086openalex-extracted
Base-Catalyzed Thiol-Epoxy Reactions: Energetic and Kinetic Evaluations
inferred← citeshttps://doi.org/10.1002/ange.201915519openalex-snapshot
Silicon‐Free SuFEx Reactions of Sulfonimidoyl Fluorides: Scope, Enantioselectivity, and Mechanism
inferred← citeshttps://doi.org/10.1002/anie.201915519openalex-snapshot
Silicon‐Free SuFEx Reactions of Sulfonimidoyl Fluorides: Scope, Enantioselectivity, and Mechanism
inferred← citeshttps://doi.org/10.1002/cphc.201700339openalex-snapshot
Protocol for Computational Enzymatic Reactivity Based on Geometry Optimisation
inferred← citeshttps://doi.org/10.1002/cphc.201701363openalex-snapshot
Nucleophilic Substitution (S N 2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent
inferred← citeshttps://doi.org/10.1002/cphc.202200320openalex-snapshot
Disulfide Isomerization in nDsbD‐DsbC Complex – Exploring an Internal Nucleophile Mediated Reaction Pathway
inferred← citeshttps://doi.org/10.1002/ejoc.202101156openalex-snapshot
Synthesis of Azido‐Dienediols by Enzymatic Dioxygenation of Benzylazides: An Experimental and Theoretical Study
inferred← citeshttps://doi.org/10.1002/jcc.26401openalex-snapshot
Assessing the validity of DLPNO‐CCSD (T) in the calculation of activation and reaction energies of ubiquitous enzymatic reactions
inferred← citeshttps://doi.org/10.1002/mats.202100073openalex-snapshot
Thiol‐Ene Polymerization of Natural Monomers: A DFT Study
inferred← citeshttps://doi.org/10.1002/qua.25409openalex-snapshot
Benchmarking of density functionals for the kinetics and thermodynamics of the hydrolysis of glycosidic bonds catalyzed by glycosidases
inferred← citeshttps://doi.org/10.1002/wcms.1281openalex-snapshot
Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanisms
inferred← citeshttps://doi.org/10.1007/s00214-021-02770-9openalex-snapshot
A guide to benchmarking enzymatically catalysed reactions: the importance of accurate reference energies and the chemical environment
inferred← citeshttps://doi.org/10.1007/s00894-019-4197-yopenalex-snapshot
Understanding the mechanism of H2S oxidation by flavin-dependent sulfide oxidases: a DFT/IEF-PCM study
inferred← citeshttps://doi.org/10.1016/bs.arcc.2024.10.002openalex-snapshot
Accessible and predictable QM-cluster model building for enzymes with the Residue Interaction Network Residue Selector
inferred← citeshttps://doi.org/10.1016/j.checat.2021.04.009openalex-snapshot
The role of first principles simulations in studying (bio)catalytic processes
inferred← citeshttps://doi.org/10.1016/j.eurpolymj.2018.11.030openalex-snapshot
Theoretical investigation of thiol-ene click reactions: A DFT perspective
inferred← citeshttps://doi.org/10.1016/j.jmgm.2024.108933openalex-snapshot
Base-catalyzed thiol-epoxy reactions: Energetic and kinetic evaluations
inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.134978openalex-snapshot
Spectroscopic, structural, and intermolecular interactions of 4-(2-hydroxy-3-methoxybenzylideneamino)-N-(5-methylisoxazol-3-yl)benzenesulfonamide enol-imine and keto-amine isomers
inferred← citeshttps://doi.org/10.1016/j.rbc.2024.100035openalex-snapshot
Comparing thiol and selenol reactivity towards peroxynitrite by computer simulation
inferred← citeshttps://doi.org/10.1016/j.tube.2018.10.005openalex-snapshot
The catalytic role of water in the binding site of l,d-transpeptidase 2 within acylation mechanism: A QM/MM (ONIOM) modelling
inferred← citeshttps://doi.org/10.1021/acs.est.5c18517openalex-snapshot
Disulfide Oxidation in Water: Thiosulfinate Intermediates Dictate Redox Fate
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c02314openalex-snapshot
Mechanism of Polyester Hydrolysis by Marine Bacterium PE-H Enzyme: an Atomistic and Thermodynamic Characterization
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00817openalex-snapshot
Multiscale Modeling of Thiol Overoxidation in Peroxiredoxins by Hydrogen Peroxide
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00811openalex-snapshot
Accurate Free Energies for Complex Condensed-Phase Reactions Using an Artificial Neural Network Corrected DFTB/MM Methodology
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00253openalex-snapshot
Addition–Elimination or Nucleophilic Substitution? Understanding the Energy Profiles for the Reaction of Chalcogenolates with Dichalcogenides
inferred← citeshttps://doi.org/10.1021/acs.joc.5c02404openalex-snapshot
Anion-Assisted Glycosylation of Galactose: A Computational Study
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c03234openalex-snapshot
Computational Study on Radical-Mediated Thiol-Epoxy Reactions
inferred← citeshttps://doi.org/10.1021/acscatal.5b01928openalex-snapshot
Unveiling the Catalytic Mechanism of NADP+-Dependent Isocitrate Dehydrogenase with QM/MM Calculations
inferred← citeshttps://doi.org/10.1021/acsearthspacechem.5c00375openalex-snapshot
Gas-Phase Dipeptide Fragmentation Catalyzed by Alkali Metal Ions (Li + and Na + ): Revealing an Alternative Pathway for Gas-Phase Peptide Formation
inferred← citeshttps://doi.org/10.1021/acsomega.9b03152openalex-snapshot
1,3-Dichloroacetone: A Robust Reagent for Preparing Bicyclic Peptides
inferred← citeshttps://doi.org/10.1038/s41598-017-07501-4openalex-snapshot
Accessibility explains preferred thiol-disulfide isomerization in a protein domain
inferred← citeshttps://doi.org/10.1039/c4ra13278eopenalex-snapshot
Exploring the substrate-assisted acetylation mechanism by UDP-linked sugar N-acetyltransferase from QM/MM calculations: the role of residue Asn84 and the effects of starting geometries
inferred← citeshttps://doi.org/10.1039/c8cp01325jopenalex-snapshot
On the mechanism of spontaneous thiol–disulfide exchange in proteins
inferred← citeshttps://doi.org/10.1039/c9cp02194aopenalex-snapshot
Mechanistic study of the ATP hydrolysis reaction in dynein motor protein
inferred← citeshttps://doi.org/10.1039/c9sc01464kopenalex-snapshot
Conformational diversity induces nanosecond-timescale chemical disorder in the HIV-1 protease reaction pathway
inferred← citeshttps://doi.org/10.1039/d1cp05819copenalex-snapshot
Towards solvent regulated self-activation of N-terminal disulfide bond oxidoreductase-D
inferred← citeshttps://doi.org/10.1039/d6cp01182aopenalex-snapshot
Mechanistic elucidation and temperature-dependent kinetics of gas phase OH radical reactions with myrtenal: a combined theoretical and experimental investigation
inferred← citeshttps://doi.org/10.1063/5.0123089openalex-snapshot
Reduction pathway of glutaredoxin 1 investigated with QM/MM molecular dynamics using a neural network correction
inferred← citeshttps://doi.org/10.1073/pnas.1618985114openalex-snapshot
Mechanistic insights on the reduction of glutathione disulfide by protein disulfide isomerase
inferred← citeshttps://doi.org/10.1074/jbc.ra120.014728openalex-snapshot
Acidity and nucleophilic reactivity of glutathione persulfide
inferred← citeshttps://doi.org/10.1146/annurev-physchem-050317-021148openalex-snapshot
Straightening the Hierarchical Staircase for Basis Set Extrapolations: A Low-Cost Approach to High-Accuracy Computational Chemistry
inferred← citeshttps://doi.org/10.1515/hsz-2018-0319openalex-snapshot
Structural and mechanistic aspects of S-S bonds in the thioredoxin-like family of proteins
inferred← citeshttps://doi.org/10.3390/ijms25084135openalex-snapshot
Vitamin K Epoxide Reductase Complex–Protein Disulphide Isomerase Assemblies in the Thiol–Disulphide Exchange Reactions: Portrayal of Precursor-to-Successor Complexes
inferred← citeshttps://doi.org/10.64898/2026.03.26.713933openalex-snapshot
Stereoselective binding of prasugrel active metabolite to the P2Y12 receptor: insights from a molecular modeling approach
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.