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António Varandas
Journal of Chemical Theory and Computation, 2014
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Theoretical investigation of thionyl and sulfuryl dihalide structures using density functional theory methods
Branko Jursic
Journal of Molecular Structure: THEOCHEM, 1997
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Association of dimethyl sulfide radical cation with dimethyl sulfide. Strength of a two-center three-electron bond
Michael McKee
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Formation and Cleavage of Aromatic Disulfide Radical Anions
Sabrina Antonello
Journal of the American Chemical Society, 2003
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Density functionals with broad applicability in chemistry
Donald Truhlar
Accounts of chemical research, 2008
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Effect of the self-interaction error for three-electron bonds: On the development of new exchange-correlation functionals
E. Kraka
Physical Chemistry Chemical Physics, 2004
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Computational study on structures, thermochemical properties, and bond energies of disulfide oxygen (S-S-O)-bridged CH3SSOH and CH3SS(=O)H and radicals
Shyamala Pillai
Journal of Physical Organic Chemistry, 2012
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A single-crystal ESR and quantum chemical study of electron-capture trialkylphosphine sulfide and selenide radical anions with a three-electron bond
Rene Janssen
Journal of the American Chemical Society, 1988
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Structural, Electronic, Reactivity, and Conformational Features of 2,5,5-Trimethyl-1,3,2-diheterophosphinane-2-sulfide, and Its Derivatives: DFT, MEP, and NBO Calculations
Dr. Huda S . Alhasan
Molecules
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Synthesis, X-ray structure analysis and computational studies of novel bis(thiocarbamoyl) disulfides with non-covalent S⋯N and S⋯S interactions
Antonio Frontera
Chemical Physics Letters, 2006
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Assessment of Density Functional Approximations for the Hemibonded Structure of the Water Dimer Radical Cation
Jeng-Da Chai
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Intramolecular sulfur-oxygen interactions: An ab initio molecular orbital and density functional theory investigation
Charles Bock
Journal of Molecular Structure: THEOCHEM, 1997
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Unraveling the role of additional OH-radicals in the H–Abstraction from Dimethyl sulfide using quantum chemical computations
Oscar Ventura
Chemical Physics Letters, 2019
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Ab Initio and QM/MM Study of Electron Addition on the Disulfide Bond in Thioredoxin
Chantal Houée-levin
The Journal of Physical Chemistry B, 2008
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Theoretical investigation of the relative stabilities of singlet and triplet disulfides
Victor Milman
Chemical Physics Letters, 1991
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Electronic structure calculations of hydrocarbon radical cations: a density functional study
Sten Lunell
Journal of the American Chemical Society, 1993
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Dissociation energy for the P2S2ring in a family of thionation reagents and the corresponding chemical reactivity of separated species: a density functional theory analysis
Avelino Cortés Santiago
Journal of Physical Organic Chemistry, 2016
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Sulfur–sulfur three-electron bond dissociation enthalpies of dialkyl sulfide dimer radical cations
Leo KJ
International Journal of Mass Spectrometry, 1998
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Assessing the performances of some recently proposed density functionals for the description of bond dissociations involving organic radicals
Pietro Cortona
International Journal of Quantum Chemistry, 2010
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Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular Properties
Kevin Riley
Journal of Chemical Theory and Computation, 2007
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Computational Characterization of Sulfur−Oxygen-Bonded Sulfuranyl Radicals Derived from Alkyl- and (Carboxyalkyl)thiopropionic Acids: Evidence for σ*-Type Radicals
Dariusz Pogocki
The Journal of Organic Chemistry, 2002
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Exchange-correlation functionals from ab initio electron densities
William Green
Chemical Physics Letters, 1997
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Validation of self‐consistent hybrid density functionals for the study of structural and electronic characteristics of organic π radicals
Alessandro Fortunelli
The Journal of Chemical Physics, 1995
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Comparison of the performance of exact-exchange-based density functional methods Comparison of the performance of exact-exchange-based density functional methods
Emil Proynov
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Application of an approximate density-functional method to sulfur containing compounds
Marcus Elstner
2001
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The limitations of Slater’s element-dependent exchange functional from analytic density-functional theory
Brett Dunlap
The Journal of Chemical Physics, 2006
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A density difference based analysis of orbital-dependent exchange-correlation functionals
Szymon Śmiga, Eduardo Fabiano
Molecular Physics, 2014
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Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their Cations
Boris Averkiev
Journal of Chemical Theory and Computation, 2014
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Structural features of the carbon–sulfur chemical bond: a semi-experimental perspective
Vincenzo Barone
Canadian Journal of Chemistry, 2016
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Accurate alkynyl radical structures from density functional calculations without Hartree-Fock exchange Accurate alkynyl radical structures from density functional calculations without Hartree-Fock exchange
Emil Proynov
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Computational Study of Radical Cations of Saturated Compounds with σ-Type and π-Type N−N Bonds
Jurriaan Zwier
The Journal of Organic Chemistry, 2001
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Long-Range Corrected Double-Hybrid Density Functionals
Jeng-Da Chai
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A Heterobimetallic Approach To Stabilize the Elusive Disulfur Radical Trianion (“Subsulfide”) rmSbullet3−hfillatop2hfill{{\rm S}{{{{\bullet}}3- \hfill \atop 2\hfill}}}rmSbullet3−hfillatop2hfill
Peter Hrobárik
Chemistry - A European Journal, 2013
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Ab Initio and Density Functional Theory Reinvestigation of Gas-Phase Sulfuric Acid Monohydrate and Ammonium Hydrogen Sulfate
Madis Noppel, Markku Sundberg
The Journal of Physical Chemistry A, 2006
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Short- and long-range corrected hybrid density functionals with the D3 dispersion corrections
Jeng-Da Chai
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