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lionel truflandier
lionel truflandier
Verified email at u-bordeaux.fr
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Year
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 50 (1), 255-259, 2011
742011
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
712010
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
692011
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
552012
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
452013
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), 164112, 2020
402020
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
372007
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
352011
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 AlVO4
L Truflandier, M Paris, C Payen, F Boucher
The Journal of Physical Chemistry B 110 (43), 21403-21407, 2006
342006
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
312010
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
302009
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
272011
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
262013
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
252017
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
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
192017
Communication: Generalized canonical purification for density matrix minimization
LA Truflandier, RM Dianzinga, DR Bowler
The Journal of Chemical Physics 144 (9), 091102, 2016
162016
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
142017
Impact of structural anisotropy on electro-mechanical response in crystalline organic semiconductors
SM Gali, C Quarti, Y Olivier, J Cornil, L Truflandier, F Castet, L Muccioli, ...
Journal of Materials Chemistry C 7 (15), 4382-4391, 2019
82019
Blue moon ensemble simulation of aquation free energy profiles applied to mono and bifunctional platinum anticancer drugs
T Hirakawa, DR Bowler, T Miyazaki, Y Morikawa, LA Truflandier
Journal of Computational Chemistry 41 (22), 1973-1984, 2020
42020
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