Zobrazeno 1 - 10
of 20
pro vyhledávání: '"Lionel A. Truflandier"'
Autor:
Tsuyoshi Miyazaki, Teruo Hirakawa, Lionel A. Truflandier, David R. Bowler, Yoshitada Morikawa
Publikováno v:
Journal of Computational Chemistry. 41:1973-1984
Aquation free energy profiles of neutral cisplatin and cationic monofunctional derivatives, including triaminochloroplatinum(II) and cis-diammine(pyridine)chloroplatinum(II), were computed using state of the art thermodynamic integration, for which t
Autor:
David R. Bowler, Jianbo Lin, Sergiu Arapan, Shereif Y. Mujahed, Ayako Nakata, Lionel A. Truflandier, Jack S. Baker, Sushma Yadav, Jack T. L. Poulton, Tsuyoshi Miyazaki, Zamaan Raza
We survey the underlying theory behind the large-scale and linear scaling DFT code, Conquest, which shows excellent parallel scaling and can be applied to thousands of atoms with exact solutions, and millions of atoms with linear scaling. We give det
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bd88769101778b35e90b461233a9291e
http://arxiv.org/abs/2002.07704
http://arxiv.org/abs/2002.07704
Density matrix perturbation theory (DMPT) is known as a promising alternative to the Rayleigh-Schr\"odinger perturbation theory, in which the sum-over-state (SOS) is replaced by algorithms with perturbed density matrices as the input variables. In th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b3c8af6a9eb15e3d9e5c93a461508efa
Publikováno v:
Inorganic Chemistry. 56:7384-7396
Dynamic structural effects, NMR ligand chemical shifts, and 17O NMR quadrupolar relaxation rates are investigated in the series of complexes UO22+, UO2(CO3)34–, and (UO2)3(CO3)66–. Car–Parrinello molecular dynamics (CPMD) is used to simulate th
Autor:
Lea Atmani, Roland J.-M. Pellenq, Amaël Obliger, Zamaan Raza, Henri Van Damme, Lionel A. Truflandier, Christophe Bichara, Paul G. Kralert, Franz J. Ulm, Adri C. T. van Duin, Jean-Marc Leyssale
Publikováno v:
Chemical Science
Chemical Science, The Royal Society of Chemistry, 2017, 8 (12), pp.8325-8335. ⟨10.1039/C7SC03466K⟩
Chemical Science, 2017, 8 (12), pp.8325-8335. ⟨10.1039/C7SC03466K⟩
Chemical Science, The Royal Society of Chemistry, 2017, 8 (12), pp.8325-8335. ⟨10.1039/C7SC03466K⟩
Chemical Science, 2017, 8 (12), pp.8325-8335. ⟨10.1039/C7SC03466K⟩
Accelerated reactive molecular dynamics simulations reveal the complex geological conversion path of organic matter into porous carbon (kerogen) and gas.
The process by which organic matter decomposes deep underground to form petroleum and its u
The process by which organic matter decomposes deep underground to form petroleum and its u
Publikováno v:
Journal of chemical theory and computation. 13(9)
Quadrupolar NMR relaxation rates are computed for 17O and 2H nuclei of liquid water, and of 23Na+, and 35Cl– in aqueous solution via Kohn–Sham (KS) density functional theory ab initio molecular dynamics (aiMD) and subsequent KS electric field gra
Publikováno v:
Inorganic chemistry. 56(13)
Dynamic structural effects, NMR ligand chemical shifts, and
Autor:
Anh Thy Bui, Christel Gervais, Patrick Weisbecker, Camille Pallier, Francis Teyssandier, Ă. Georges Chollon, Ă. Henry E. Fischer, Jean-Marc Leyssale, Lionel A. Truflandier, Fausto Sirotti
Publikováno v:
Chemistry of Materials
Chemistry of Materials, 2013, 25 (13), pp.2618-2629. ⟨10.1021/cm400847t⟩
Chemistry of Materials, American Chemical Society, 2013, 25 (13), pp.2618-2629. ⟨10.1021/cm400847t⟩
Chemistry of Materials, 2013, 25 (13), pp.2618-2629. ⟨10.1021/cm400847t⟩
Chemistry of Materials, American Chemical Society, 2013, 25 (13), pp.2618-2629. ⟨10.1021/cm400847t⟩
International audience; An amorphous boron carbide ceramic is prepared via hot wall chemical vapor deposition at 1000 °C using a BCl3/CH4/H2 mixture. Its elemental composition is assessed by electron probe microanalysis (EPMA) and its structure stud
Publikováno v:
Chemistry - A European Journal. 18:12803-12813
New members of a novel class of metallasilatrane complexes [X-Si-(μ-mt)(4)-M-Y], with M=Ni, Pd, Pt, X=F, Cl, Y=Cl, Br, I, and mt=2-mercapto-1-methylimidazolide, have been synthesized and characterized structurally by X-ray diffraction and by (29)Si
NMR J-Coupling Constants in Cisplatin Derivatives Studied by Molecular Dynamics and Relativistic DFT
Publikováno v:
ChemPhysChem. 12:1448-1455
Solvent effects on J(Pt-195 - N-15) one-bond nuclear spin-spin coupling constants (J(PtN)) of cisplatin [cis-diamminedichloroplatinum(II)] and three cisplatin derivatives are investigated using a combination of density functional theory (DFT) based a