] Crossing of the Cystic Barriers of Toxoplasma gondii by the Fluorescent Coumarin Tetra-Cyclopeptide,
, Molecules, Volume 26, (2021)
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)
A way to thioacetate esters compatible with non-oxidative prebiotic conditions,
, Scientific Reports, Volume 10, p.14488, (2020)
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)
Interfacial Water at Graphene Oxide Surface: Ordered or Disordered?,
, The Journal of Physical Chemistry B, Volume 123, p.1636–1649, (2019)
Ion Pairing in HCl-Water Clusters: From Electronic Structure Investigations to Multiconfigurational Force-Field Development,
, The Journal of Physical Chemistry A, (2019)
Mechanistic Perspectives in the Regioselective Indole Addition to Unsymmetrical Silyloxyallyl Cations,
, The Journal of Organic Chemistry, (2019)
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)
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)
At the very beginning of life on Earth: the thiol-rich peptide (TRP) world hypothesis.,
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Experimental bond dissociation energies of benzylpyridinium thermometer ions determined by threshold-CID and RRKM modeling.,
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Iron hydroperoxide intermediate in superoxide reductase: Protonation or dissociation first? MM dynamics and QM/MM metadynamics study.,
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Was methionine the molecular trigger of life on early earth?.,
, Phosphorus, Sulfur Silicon Relat. Elem., Volume 191, Number 2, p.329–332, (2016)
Chemically and Electrochemically Triggered Assembly of Viologen Radicals: Towards Multiaddressable Molecular Switches.,
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Experimental and Computational Insights into Carbon Dioxide Fixation by RZnOH Species.,
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Hydrogen-Bond Controlled π-Dimerization in Viologen-Appended Calixarenes: Revealing a Subtle Balance of Weak Interactions.,
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Kinetic Resolution in the [2+2] Cycloaddition of Ketenes: An Experimental and Theoretical Study.,
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Theoretical Study, Synthesis, and Reactivity of Five-Membered-Ring Acyl Sulfonium Cations.,
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$\alpha$-Halogenoacetanilides as Hydrogen-Bonding Organocatalysts that Activate Carbonyl Bonds: Fluorine versus Chlorine and Bromine.,
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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)
Conformational flexibility of human casein kinase catalytic subunit explored by metadynamics.,
, Biophys. J., Volume 106, Number 5, p.1134–1141, (2014)
Investigation of Binding-Site Homology between Mushroom and Bacterial Tyrosinases by Using Aurones as Effectors.,
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The Pauson-Khand Mechanism Revisited: Origin of CO in the Final Product.,
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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)
Reversible dimerization of viologen radicals covalently linked to a calixarene platform: Experimental and theoretical aspects.,
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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)
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)
Long-range electronic connection in picket-fence like ferrocene-porphyrin derivatives.,
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Redox control of molecular motions in bipyridinium appended calixarenes.,
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Redox Control of Rotary Motions in Ferrocene-Based Elemental Ball Bearings.,
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MESP: An efficient method to validate an ONIOM partition for the modelization of phosphine ligands commonly used in the Pauson-Khand reaction.,
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Phenols and Tertiary Amines: An Amazingly Simple Hydrogen-Bonding Organocatalytic System Promoting Ring Opening Polymerization.,
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Comparative Theoretical Studies of the Phosphomonoester Hydrolysis Mechanism by Purple Acid Phosphatases.,
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Epitaxial and polycrystalline growth of AlN by high temperature CVD. Experimental results and simulation.,
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Viologen-based redox-switchable anion-binding receptors.,
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Exploring the Binding of Inhibitors Derived from Tetrabromobenzimidazole to the CK2 Protein Using a QM/MM-PB/SA Approach.,
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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)
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)
Tracing the Entropy along a Reactive Pathway: The Energy As a Generalized Reaction Coordinate.,
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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)
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)
Free energy calculation of the effects of the fluorinated phosphorus ligands on the C-H and C-C reductive elimination from Pt(IV).,
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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.,
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Synthesis of N-acridinyl-N'-alkylguanidines: Dramatic influence of amine to guanidine replacement on the physicochemical properties.,
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Ynol Ethers from Dichloroenol Ethers: Mechanistic Elucidation Through 35Cl Labeling.,
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Autoionization at the surface of neat water: Is the top layer pH neutral, basic, or acidic?.,
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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)
Silver versus gold catalysis in tandem reactions of carbonyl functions onto alkynes: a versatile access to furoquinoline and pyranoquinoline cores.,
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Structural, kinetic, and theoretical studies on models of the zinc-containing phosphodiesterase active center: medium-dependent reaction mechanisms.,
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Water surface is acidic.,
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