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lionel truflandier
lionel truflandier
在 u-bordeaux.fr 的电子邮件经过验证
标题
引用次数
引用次数
年份
Large scale and linear scaling DFT with the CONQUEST code
A Nakata, JS Baker, SY Mujahed, JTL Poulton, S Arapan, J Lin, Z Raza, ...
The Journal of chemical physics 152 (16), 2020
842020
Solvent Effects and Dynamic Averaging of 195Pt NMR Shielding in Cisplatin Derivatives
LA Truflandier, K Sutter, J Autschbach
Inorganic chemistry 50 (5), 1723-1732, 2011
842011
Probing the Solvent Shell with 195Pt Chemical Shifts: Density Functional Theory Molecular Dynamics Study of PtII and PtIV Anionic Complexes in Aqueous Solution
LA Truflandier, J Autschbach
Journal of the American Chemical Society 132 (10), 3472-3483, 2010
822010
29Si DFT/NMR Observation of Spin–Orbit Effect in Metallasilatrane Sheds Some Light on the Strength of the Metal→Silicon Interaction
LA Truflandier, E Brendler, J Wagler, J Autschbach
Angewandte Chemie International Edition 1 (50), 255-259, 2010
802010
Atomic Contributions from SpinOrbit Coupling to 29Si NMR Chemical Shifts in Metallasilatrane Complexes
J Autschbach, K Sutter, LA Truflandier, E Brendler, J Wagler
Chemistry–A European Journal 18 (40), 12803-12813, 2012
622012
Structure of an amorphous boron carbide film: An experimental and computational approach
C Pallier, JM Leyssale, LA Truflandier, AT Bui, P Weisbecker, C Gervais, ...
Chemistry of Materials 25 (13), 2618-2629, 2013
552013
From cellulose to kerogen: molecular simulation of a geological process
L Atmani, C Bichara, RJM Pellenq, H Van Damme, ACT Van Duin, Z Raza, ...
Chemical science 8 (12), 8325-8335, 2017
462017
NMR JCoupling Constants in Cisplatin Derivatives Studied by Molecular Dynamics and Relativistic DFT
K Sutter, LA Truflandier, J Autschbach
ChemPhysChem 12 (8), 1448-1455, 2011
402011
Density functional theory investigation of 3 d transition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method
L Truflandier, M Paris, F Boucher
Physical Review B 76 (3), 035102, 2007
392007
First-Principles Calculations within Periodic Boundary Conditions of the NMR Shielding Tensor for a Transition Metal Nucleus in a Solid State System:  The Example of 51V in …
L Truflandier, M Paris, C Payen, F Boucher
The Journal of Physical Chemistry B 110 (43), 21403-21407, 2006
352006
A density functional theory study of spectroscopic and thermodynamic properties of surfacic hydrides on Ru (0001) model surface: the influence of the coordination modes and the …
I del Rosal, L Truflandier, R Poteau, IC Gerber
The Journal of Physical Chemistry C 115 (5), 2169-2178, 2011
332011
DFT-NMR Investigation and 51V 3QMAS Experiments for Probing Surface OH Ligands and the Hydrogen-Bond Network in a Polyoxovanadate Cluster: The Case of Cs4 [H2V10O28]· 4H2O
LA Truflandier, F Boucher, C Payen, R Hajjar, Y Millot, C Bonhomme, ...
Journal of the American Chemical Society 132 (13), 4653-4668, 2010
332010
Where does Hydrogen Adsorb on Ru Nanoparticles? A Powerful Joint 2H MASNMR/DFT Approach
LA Truflandier, I Del Rosal, B Chaudret, R Poteau, IC Gerber
ChemPhysChem 10 (17), 2939-2942, 2009
332009
Quadrupolar NMR spin relaxation calculated using ab initio molecular dynamics: Group 1 and group 17 ions in aqueous solution
S Badu, L Truflandier, J Autschbach
Journal of Chemical Theory and Computation 9 (9), 4074-4086, 2013
322013
Uranyl Carbonate Complexes in Aqueous Solution and Their Ligand NMR Chemical Shifts and 17O Quadrupolar Relaxation Studied by ab Initio Molecular Dynamics
A Marchenko, LA Truflandier, J Autschbach
Inorganic Chemistry 56 (13), 7384-7396, 2017
282017
Roadmap on electronic structure codes in the exascale era
V Gavini, S Baroni, V Blum, DR Bowler, A Buccheri, JR Chelikowsky, ...
Modelling and Simulation in Materials Science and Engineering 31 (6), 063301, 2023
242023
Studies of covalent amides for hydrogen storage systems: Structures and bonding of the MAl(NH2)4 phases with M = Li, Na and K
JR Eymery J.-B., Truflandier L., Charpentier T., Chotard J.-N., Tarascon J.-M.
Journal of Alloys and Compounds 503, 194-203, 2010
222010
Communication: Generalized canonical purification for density matrix minimization
LA Truflandier, RM Dianzinga, DR Bowler
The Journal of Chemical Physics 144 (9), 2016
202016
29Si DFT/NMR Observation of Spin–Orbit Effect in Metallasilatrane Sheds Some Light on the Strength of the Metal→Silicon Interaction
LA Truflandier, E Brendler, J Wagler, J Autschbach
Angewandte Chemie 123 (1), 269-273, 2011
202011
Quadrupolar NMR Relaxation from ab Initio Molecular Dynamics: Improved Sampling and Cluster Models versus Periodic Calculations
A Philips, A Marchenko, LA Truflandier, J Autschbach
Journal of Chemical Theory and Computation 13 (9), 4397-4409, 2017
182017
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