Výsledky vyhledávání - "Daniel Liotard"

Photochemistry of Naphthopyrans and Derivatives: A Computational Experiment for Upper-Level Undergraduates or Graduate Students

Autor: Daniel Liotard, Raphaël Méreau, Frédéric Castet

Publikováno v: Journal of Chemical Education. 91:924-928

In this computational experiment, students use advanced quantum chemistry tools to simulate the photochromic reaction mechanism in naphthopyran derivatives. The first part aims to make students familiar with excited-state reaction mechanisms and addr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8a73ac0ee7cd1e874462e9116a7bf66e
https://doi.org/10.1021/ed5000845

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Conformational equilibria of TADDOL-s in solution investigated by vibrational circular dichroism

Autor: Nicolas Daugey, Emeric Bartha, Cornelia Uncuta, Constantin Draghici, Thierry Buffeteau, Dragos Gherase, Daniel Liotard, Dominique Cavagnat, Florina Teodorescu

Publikováno v: Chirality. 22:E115-E122

Six enantiomeric pairs of TADDOL-s gathered in two series with either methyl (series A) or phenyl (series B) substituent in 2-position of the dioxolane ring were studied by vibrational circular dichroism (VCD). Experimental IR and VCD spectra associa

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f2574f2a6e321775492cefbd0b664a85
https://doi.org/10.1002/chir.20829

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The Si–B chromophore: A joint experimental and theoretical investigation

Autor: José Carlos Araujo Da Silva, Marc Birot, Daniel Liotard, Jean-Claude Rayez, Jean-Paul Pillot, Jean-Pierre Desvergne, Marie-Thérèse Rayez

Publikováno v: Journal of Organometallic Chemistry. 693:2592-2596

Silylboranes with aromatic substituents linked to boron and silicon exhibit an unexpected absorption band in the UV–Vis spectral region. When polar groups were introduced, a marked solvatochromic effect was observed in their fluorescence emission s

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f10120790702fbb3c9da081c232adebb
https://doi.org/10.1016/j.jorganchem.2008.04.031

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On the dynamics of H2 desorbing from a Pt(111) surface

Autor: Jean-Claude Rayez, Laurent Bonnet, Aurélie Perrier, Daniel Liotard

Publikováno v: Surface Science
Surface Science, Elsevier, 2005, 581, pp.189-198. ⟨10.1016/j.susc.2005.02.052⟩

A theoretical study of the dynamics of H 2 desorbing from a Pt(1 1 1) surface is reported. This study makes use of the ab initio potential energy surface (PES) of Olsen et al. [J. Chem. Phys. 116 (2002) 3841]. The topological study of the PES by the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e84ad96f2edb4f8d3d9bd28eca63fb7e
https://doi.org/10.1016/j.susc.2005.02.052

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Infrared spectroscopy studies and MNDO/d calculations in organosilylborane series

Autor: J. Araujo da Silva, Daniel Liotard, Joëlle Mascetti, J.C. Rayez, Jean-Paul Pillot, Jean-Pierre Desvergne, Marie-Thérèse Rayez, Marc Birot

Publikováno v: Journal of Molecular Structure. 646:179-189

A series of organosilylboranes has been investigated by IR spectroscopy and semiempirical calculations (MNDO/d force field methods). Computational studies afforded Si–B stretching wavenumbers in good agreement with the experimental IR bands observe

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::88f867b8aedaedfcdf753632625c9443
https://doi.org/10.1016/s0022-2860(02)00714-7

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Reaction mechanism studies made simple using simulated annealing. Potential energy surface exploration

Autor: Michel Rajzmann, Anouk Gaudel-Siri, Jean-Marc Pons, Didier Siri, Daniel Liotard

Publikováno v: Journal of Molecular Structure: THEOCHEM
Journal of Molecular Structure: THEOCHEM, Elsevier, 2002, pp.71. ⟨10.1016/S0166-1280(02)00133-1⟩
Journal of Molecular Structure: THEOCHEM, 2002, pp.71. ⟨10.1016/S0166-1280(02)00133-1⟩

International audience; A new and easy way to study reaction mechanisms by theoretical means is proposed. Simulated annealing is used to explore the potential energy surface of three different systems. This approach enables a facile finding of most s

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::09fee12cc28fcd887bc9acf541e25624
https://doi.org/10.1016/s0166-1280(02)00133-1

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Universal solvation model based on conductor-like screening model

Autor: Derek Dolney, Paul Winget, Christopher J. Cramer, Donald G. Truhlar, Gregory D. Hawkins, Daniel Liotard

Publikováno v: Journal of Computational Chemistry. 21:340-366

Atomic surface tensions are parameterized for use with solvation models in which the electrostatic part of the calculation is based on the conductor-like screening model (COSMO) and the semiempirical molecular orbital methods AM1, PM3, and MNDO/d. Th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::745057307ca75537eabaab3a0133d127
https://doi.org/10.1002/(sici)1096-987x(20000415)21:5<340::aid-jcc2>3.0.co

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Extension of the platform of applicability of the SM5.42R universal solvation model

Autor: Christopher J. Cramer, Paul Winget, Gregory D. Hawkins, Tianhai Zhu, Daniel Liotard, Donald G. Truhlar, Jiabo Li

Publikováno v: Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 103:9-63

We present eight new parameterizations of the SM5.42R solvation model: in particular we present parameterizations for HF/MIDI!, HF/6-31G*, HF/6-31+G*, HF/cc-pVDZ, AM1, PM3, BPW91/MIDI!, and B3LYP/MIDI!. Two of the new cases are parameterized using th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::533f292140cc60410082ecaaab8dd202
https://doi.org/10.1007/s002140050513

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Analytical energy gradients of a self-consistent reaction-field solvation model based on CM2 atomic charges

Autor: Donald G. Truhlar, Christopher J. Cramer, Tianhai Zhu, Daniel Liotard, Jiabo Li

Publikováno v: The Journal of Chemical Physics. 110:5503-5513

Analytical energy gradients have been derived for an SM5-type solvation model based on Hartree–Fock self-consistent reaction-field theory and CM2 atomic charges. The method is combined with an analytic treatment of the first derivatives of nonelect

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::855a196aa8484d058a735b7d2e3a93f7
https://doi.org/10.1063/1.478447

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omnisol: Fast Prediction of Free Energies of Solvation and Partition Coefficients

Autor: Daniel Liotard, Donald G. Truhlar, Christopher J. Cramer, Gregory D. Hawkins

Publikováno v: The Journal of Organic Chemistry. 63:4305-4313

The SM5.0R model for predicting solvation energies using only geometry-dependent atomic surface tensions was developed previously for aqueous solution. Here we extend it to organic solvents. The me...

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::6a63ba2038208d8acb8e42f3363f666c
https://doi.org/10.1021/jo980046z

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