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
105 2020 Solvent Effects and Dynamic Averaging of 195 Pt NMR Shielding in Cisplatin Derivatives LA Truflandier, K Sutter, J Autschbach
Inorganic chemistry 50 (5), 1723-1732, 2011
83 2011 Probing the Solvent Shell with 195 Pt 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
83 2010 29 Si DFT/NMR Observation of Spin–Orbit Effect in Metallasilatrane Sheds Some Light on the Strength of the Metal→Silicon InteractionLA Truflandier, E Brendler, J Wagler, J Autschbach
Angewandte Chemie International Edition 1 (50), 255-259, 2010
81 2010 Atomic Contributions from Spin‐Orbit Coupling to 29 Si 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
63 2012 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
61 2013 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
49 2017 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
42 2023 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
40 2011 Density functional theory investigation of L Truflandier, M Paris, F Boucher
Physical Review B—Condensed Matter and Materials Physics 76 (3), 035102, 2007
39 2007 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 51 V in … L Truflandier, M Paris, C Payen, F Boucher
The Journal of Physical Chemistry B 110 (43), 21403-21407, 2006
36 2006 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
35 2010 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
33 2013 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
33 2011 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
32 2009 Uranyl Carbonate Complexes in Aqueous Solution and Their Ligand NMR Chemical Shifts and 17 O Quadrupolar Relaxation Studied by ab Initio Molecular Dynamics A Marchenko, LA Truflandier, J Autschbach
Inorganic Chemistry 56 (13), 7384-7396, 2017
28 2017 Communication: Generalized canonical purification for density matrix minimization LA Truflandier, RM Dianzinga, DR Bowler
The Journal of Chemical Physics 144 (9), 2016
23 2016 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
23 2010 29 Si DFT/NMR Observation of Spin–Orbit Effect in Metallasilatrane Sheds Some Light on the Strength of the Metal→Silicon InteractionLA Truflandier, E Brendler, J Wagler, J Autschbach
Angewandte Chemie 123 (1), 269-273, 2011
20 2011 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
18 2017 