| 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 | 112 | 2020 |
| 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 | 84 | 2011 |
| 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 | 83 | 2010 |
| 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 | 82 | 2010 |
| 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 | 63 | 2013 |
| Atomic Contributions from SpinOrbit 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 | 63 | 2012 |
| 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 | 50 | 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 | 48 | 2023 |
| NMR JCoupling 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 transition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave … 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 51V 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 MASNMR/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 17O 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 |
| 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 | 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 | 19 | 2017 |
