] σ-Bond Metathesis Reactions Involving Palladium(II) Hydride and Methyl Complexes: A Theoretical Assessment.},
, Inorg. Chem., Volume 36, Number 15, p.3223–3231, (1997)
Ynol Ethers from Dichloroenol Ethers: Mechanistic Elucidation Through 35Cl Labeling.,
, Org. Lett., Volume 10, Number 20, p.4445–4447, (2008)
A way to thioacetate esters compatible with non-oxidative prebiotic conditions,
, Scientific Reports, Volume 10, p.14488, (2020)
Water surface is acidic.,
, Proc. Natl. Acad. Sci. U. S. A., Volume 104, Number 18, p.7342–7347, (2007)
Was methionine the molecular trigger of life on early earth?.,
, Phosphorus, Sulfur Silicon Relat. Elem., Volume 191, Number 2, p.329–332, (2016)
Viologen-based redox-switchable anion-binding receptors.,
, New J. Chem., Volume 34, Number 7, p.1373–1386, (2010)
Tracing the Entropy along a Reactive Pathway: The Energy As a Generalized Reaction Coordinate.,
, J. Chem. Theory Comput., Volume 5, Number 9, p.2193–2196, (2009)
Theoretical Study, Synthesis, and Reactivity of Five-Membered-Ring Acyl Sulfonium Cations.,
, Eur. J. Org. Chem., Volume 2015, Number 28, p.6125–6129, (2015)
Theoretical Study of the Regiochemistry-Determining Step of the Pauson-Khand Reaction.,
, J. Am. Chem. Soc., Volume 123, Number 29, p.7184–7185, (2001)
Theoretical study of the hydrogen chloride trihydrate.,
, Int. J. Quantum Chem., Volume 90, Number 3, p.1151–1162, (2002)
Theoretical Study of the Addition of Hydrogen Cyanide to Methanimine in the Gas Phase and in Aqueous Solution.,
, J. Am. Chem. Soc., Volume 122, Number 2, p.324–330, (2000)
Synthesis of N-acridinyl-N'-alkylguanidines: Dramatic influence of amine to guanidine replacement on the physicochemical properties.,
, Bioorg. Med. Chem. Lett., Volume 18, Number 17, p.4779–4782, (2008)
Synthesis and Theoretical Studies of a Diorganohydridoplatinum(IV) Complex, PtHMe2\(pz)3BH-N,N',N''\} ([(pz)3BH]- = Tris(pyrazol-1-yl)borate).},
, Organometallics, Volume 15, Number 12, p.2845–2847, (1996)
Structural, kinetic, and theoretical studies on models of the zinc-containing phosphodiesterase active center: medium-dependent reaction mechanisms.,
, Chem. - A Eur. J., Volume 13, Number 32, p.9093–9106, (2007)
Silver versus gold catalysis in tandem reactions of carbonyl functions onto alkynes: a versatile access to furoquinoline and pyranoquinoline cores.,
, Chem. - A Eur. J., Volume 13, Number 19, p.5632–5641, S5632/1–S5632/46, (2007)
Role of Cancellation of Errors in Ab Initio Calculations: Structure and Energetics of the OH- (H2O) System and Electric Dipole Properties of the Subsystems.,
, J. Phys. Chem. A, Volume 106, Number 50, p.12084–12094, (2002)
Role of cancellation of errors in ab initio calculations: Structure and energetics of the OH- (H2O) system and electric dipole properties of the subsystems. [Erratum to document cited in CA138:45026].,
, J. Phys. Chem. A, Volume 107, Number 19, p.4008, (2003)
Reversible dimerization of viologen radicals covalently linked to a calixarene platform: Experimental and theoretical aspects.,
, Comptes Rendus Chim., Volume 17, Number 6, p.505–511, (2014)
Response to Comment on Autoionization at the surface of neat water: is the top layer pH neutral, basic, or acidic? by J. K. Beattie, Phys. Chem. Chem. Phys., 2007, 9, DOI: 10.1039/b713702h.,
, Phys. Chem. Chem. Phys., Volume 10, Number 2, p.332–333, (2008)
Regiochemistry in the Pauson-Khand Reaction: Has a Trans Effect Been Overlooked?.,
, J. Am. Chem. Soc., Volume 123, Number 23, p.5396–5400, (2001)
Reduction of Water to H2 by Diorganopalladium(II) Complexes of Tris(pyrazol-1-yl)borate: Ab-Initio Theoretical Study of the Mechanism.,
, Organometallics, Volume 16, Number 24, p.5331–5341, (1997)
Redox Control of Rotary Motions in Ferrocene-Based Elemental Ball Bearings.,
, J. Am. Chem. Soc., Volume 134, Number 5, p.2653–2671, (2012)
Redox control of molecular motions in bipyridinium appended calixarenes.,
, Org. Biomol. Chem., Volume 11, Number 26, p.4383–4389, (2013)
Reactivity of Pyrido[4,3,2-kl]acridines: Regioselective Formation of 6-Substituted Derivatives.,
, J. Org. Chem., Volume 69, Number 23, p.8144–8147, (2004)
Reaction of nitrones with silyl ketene acetals: A DFT study.,
, J. Comput. Chem., Volume 27, Number 2, p.157–162, (2006)
The Reaction of Aminonitriles with Aminothiols: A Way to Thiol-Containing Peptides and Nitrogen Heterocycles in the Primitive Earth Ocean,
, Life, Volume 8, Issue 4, (2018)
Probing kojic acid binding to tyrosinase enzyme: insights from a model complex and QM/MM calculations.,
, Chem. Commun. (Cambridge, United Kingdom), Volume 50, Number 3, p.308–310, (2014)
Phenols and Tertiary Amines: An Amazingly Simple Hydrogen-Bonding Organocatalytic System Promoting Ring Opening Polymerization.,
, Adv. Synth. Catal., Volume 353, Number 7, p.1049–1054, (2011)
The Pauson-Khand Mechanism Revisited: Origin of CO in the Final Product.,
, Angew. Chem. Int. Ed., Volume 53, Number 7, p.1939–1942, (2014)
MESP: An efficient method to validate an ONIOM partition for the modelization of phosphine ligands commonly used in the Pauson-Khand reaction.,
, Comput. Theor. Chem., Volume 965, Number 1, p.231–235, (2011)
Mechanistic Perspectives in the Regioselective Indole Addition to Unsymmetrical Silyloxyallyl Cations,
, The Journal of Organic Chemistry, (2019)
Mechanistic investigations of the phosphine-mediated nitrone deoxygenation reaction and its application in cyclic imine synthesis.,
, Tetrahedron Lett., Volume 50, Number 50, p.7038–7042, (2009)
Long-range electronic connection in picket-fence like ferrocene-porphyrin derivatives.,
, Dalt. Trans., Volume 42, Number 4, p.1196–1209, (2013)
Lewis base promoters in the Pauson-Khand reaction: A different scenario.,
, Angew. Chemie, Int. Ed., Volume 44, Number 35, p.5717–5719, (2005)
Kinetic Resolution in the [2+2] Cycloaddition of Ketenes: An Experimental and Theoretical Study.,
, Chem. Eur. J., Volume 21, Number 10, p.3876–3881, (2015)
Iron hydroperoxide intermediate in superoxide reductase: Protonation or dissociation first? MM dynamics and QM/MM metadynamics study.,
, J. Chem. Theory Comput., Volume 13, Number 6, p.2987–3004, (2017)
Ion Pairing in HCl-Water Clusters: From Electronic Structure Investigations to Multiconfigurational Force-Field Development,
, The Journal of Physical Chemistry A, (2019)
Investigation of Binding-Site Homology between Mushroom and Bacterial Tyrosinases by Using Aurones as Effectors.,
, ChemBioChem, Volume 15, Number 9, p.1325–1333, (2014)
Interfacial Water at Graphene Oxide Surface: Ordered or Disordered?,
, The Journal of Physical Chemistry B, Volume 123, p.1636–1649, (2019)
Insight into the Reactivity of Olefins in the Pauson-Khand Reaction.,
, J. Org. Chem., Volume 69, Number 4, p.1075–1080, (2004)
Hydrogen-Bond Controlled π-Dimerization in Viologen-Appended Calixarenes: Revealing a Subtle Balance of Weak Interactions.,
, Org. Lett., Volume 17, Number 16, p.4058–4061, (2015)
Hydrogen Bonding in Water Clusters: Pair and Many-Body Interactions from Symmetry-Adapted Perturbation Theory.,
, J. Phys. Chem. A, Volume 103, Number 34, p.6811–6819, (1999)
Hydrogen abstraction from ethylbenzene by imide-N-oxyl radicals with and without O2: a DFT theoretical study.,
, J. Chem. Soc. Perkin Trans. 2, Number 12, p.1967–1972, (2002)
Highly regioselective Vilsmeier-Haack acylation of hexahydropyrroloindolizine.,
, J. Org. Chem., Volume 66, Number 7, p.2522–2525, (2001)
Gas-Phase Study of Phenylacetylene and Norbornadiene on a Palladium(II) Phosphinous Acid Complex: Importance of the Order of Introduction of the Organic Partners.,
, Organometallics, Volume 28, Number 9, p.2735–2743, (2009)
Free energy calculation of the effects of the fluorinated phosphorus ligands on the C-H and C-C reductive elimination from Pt(IV).,
, J. Mol. Struct. THEOCHEM, Volume 852, Number 1-3, p.54–61, (2008)
Free Energy ab Initio Metadynamics: A New Tool for the Theoretical Study of Organometallic Reactivity? Example of the C-C and C-H Reductive Eliminations from Platinum(IV) Complexes.,
, Organometallics, Volume 26, Number 5, p.1241–1249, (2007)
First Direct Evidence of an ortho-Lithiated Aryloxetane: Solid and Solution Structure, and Dynamics,
, European Journal of Organic Chemistry, Volume 2019, p.5549–5556, (2019)
Exploring the Binding of Inhibitors Derived from Tetrabromobenzimidazole to the CK2 Protein Using a QM/MM-PB/SA Approach.,
, J. Chem. Inf. Model., Volume 49, Number 4, p.963–971, (2009)
Experimental bond dissociation energies of benzylpyridinium thermometer ions determined by threshold-CID and RRKM modeling.,
, Int. J. Mass Spectrom., Volume 417, p.69–75, (2017)
Experimental and Computational Insights into Carbon Dioxide Fixation by RZnOH Species.,
, Chem. - A Eur. J., Volume 21, Number 14, p.5496–5503, (2015)
Epitaxial and polycrystalline growth of AlN by high temperature CVD. Experimental results and simulation.,
, Surf. Coatings Technol., Volume 205, Number 5, p.1294–1301, (2010)
En route to life: The very first step.,
, Abstracts of Papers, 246th ACS National Meeting {&} Exposition, Indianapolis, IN, United States, September 8-12, 2013, (2013)
On Early Events in the Pauson-Khand Reaction.,
, Org. Lett., Volume 5, Number 22, p.4073–4075, (2003)
Did Homocysteine Take Part in the Start of the Synthesis of Peptides on the Early Earth ?,
, Biomolecules, Volume 12, Issue 4, p.555, (2022)
A DFT study of 1,3-dipolar cycloadditions of cyclic nitrones to unsaturated lactones. Part II.,
, Tetrahedron: Asymmetry, Volume 19, Number 18, p.2140–2148, (2008)
A DFT study of 1,3-dipolar cycloaddition reactions of 5-membered cyclic nitrones with $\alpha$,$\beta$-unsaturated lactones and with cyclic vinyl ethers: Part 1.,
, Tetrahedron: Asymmetry, Volume 19, Number 14, p.1660–1669, (2008)
DFT and TDDFT Study of 4-((Furan-2-Ylmethyl)Sulfonyl)-Substituted ZINC(II) Phthalocyanine: Importance of Grimme Dispersion with A Becke–Johnson Damping Correction and the Substituent Effect,
, Journal of Structural Chemistry, Volume 61, p.844–851, (2020)
Cyclizations of 4-Pentenyl, 5-Hexenyl, 6-Heptenyl, and 7-Octenyl Fluorinated Radicals: A Density Functional Theory Theoretical Study.,
, J. Org. Chem., Volume 66, Number 18, p.6074–6082, (2001)
Crossing of the Cystic Barriers of Toxoplasma gondii by the Fluorescent Coumarin Tetra-Cyclopeptide,
, Molecules, Volume 26, (2021)
Conformational flexibility of human casein kinase catalytic subunit explored by metadynamics.,
, Biophys. J., Volume 106, Number 5, p.1134–1141, (2014)
Comparative Theoretical Studies of the Phosphomonoester Hydrolysis Mechanism by Purple Acid Phosphatases.,
, J. Phys. Chem. A, Volume 114, Number 26, p.7110–7116, (2010)
Chemically and Electrochemically Triggered Assembly of Viologen Radicals: Towards Multiaddressable Molecular Switches.,
, Chem. - A Eur. J., Volume 21, Number 5, p.2090–2106, (2015)
CFD modeling of the high-temperature HVPE growth of aluminum nitride layers on c-plane sapphire: from theoretical chemistry to process evaluation.,
, Theor. Chem. Acc., Volume 133, Number 1, p.1–13, (2014)
Bond dissociation energies of carbonyl gold complexes: a new descriptor of ligand effects in gold(I) complexes?,
, Dalton Trans., Volume 47, p.15497–15505, (2018)
A bio-inspired heterodinuclear hydrogenase CoFe complex,
, Faraday Discuss., Volume 234, p.34-41, (2022)
A bio-inspired heterodinuclear CoFe complex of the hydrogenases,
, Faraday Discuss., p.-, (2021)
Autoionization at the surface of neat water: Is the top layer pH neutral, basic, or acidic?.,
, Phys. Chem. Chem. Phys., Volume 9, Number 34, p.4736–4747, (2007)
At the very beginning of life on Earth: the thiol-rich peptide (TRP) world hypothesis.,
, Int. J. Develop. Biol., Volume 61, p.471–478, (2017)
$\alpha$-Halogenoacetanilides as Hydrogen-Bonding Organocatalysts that Activate Carbonyl Bonds: Fluorine versus Chlorine and Bromine.,
, Chem. - A Eur. J., Volume 20, Number 10, p.2849–2859, (2014)
Activation of carbonyl bonds by quaternary ammoniums and a (Na+:crown-ether) complex: investigation of the ring-opening polymerization of cyclic esters.,
, Polym. Chem., Volume 4, Number 12, p.3491–3498, (2013)