| Charge‐shift bonding—a class of electron‐pair bonds that emerges from valence bond theory and is supported by the electron localization function approach S Shaik, D Danovich, B Silvi, DL Lauvergnat, PC Hiberty Chemistry–A European Journal 11 (21), 6358-6371, 2005 | 275 | 2005 |
| Exact numerical computation of a kinetic energy operator in curvilinear coordinates D Lauvergnat, A Nauts The Journal of chemical physics 116 (19), 8560-8570, 2002 | 238 | 2002 |
| Full-dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. I. Hamiltonian setup and analysis of the ground vibrational state O Vendrell, F Gatti, D Lauvergnat, HD Meyer The Journal of chemical physics 127 (18), 2007 | 184 | 2007 |
| Role of conjugation in the stabilities and rotational barriers of formamide and thioformamide. An ab initio valence-bond study D Lauvergnat, PC Hiberty Journal of the American Chemical Society 119 (40), 9478-9482, 1997 | 176 | 1997 |
| Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water-dimer III: Mixed Jacobi-valence parametrization and benchmark results for the zero point … O Vendrell, M Brill, F Gatti, D Lauvergnat, HD Meyer The Journal of chemical physics 130 (23), 2009 | 104 | 2009 |
| Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis Y Scribano, DM Lauvergnat, DM Benoit The Journal of chemical physics 133 (9), 2010 | 86 | 2010 |
| Quantum dynamics with sparse grids: A combination of Smolyak scheme and cubature. Application to methanol in full dimensionality D Lauvergnat, A Nauts Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 119, 18-25, 2014 | 73 | 2014 |
| Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach M Ndong, L Joubert-Doriol, HD Meyer, A Nauts, F Gatti, D Lauvergnat The Journal of chemical physics 136 (3), 2012 | 68 | 2012 |
| Comparison of C− Cl and Si− Cl Bonds. A Valence Bond Study D Lauvergnat, PC Hiberty, D Danovich, S Shaik The Journal of Physical Chemistry 100 (14), 5715-5720, 1996 | 67 | 1996 |
| Conformational dynamics guides coherent exciton migration in conjugated polymer materials: First-principles quantum dynamical study R Binder, D Lauvergnat, I Burghardt Physical review letters 120 (22), 227401, 2018 | 61 | 2018 |
| Reactive scattering of highly vibrationally excited oxygen molecules: Ozone formation? D Lauvergnat, DC Clary The Journal of chemical physics 108 (9), 3566-3573, 1998 | 59 | 1998 |
| A harmonic adiabatic approximation to calculate highly excited vibrational levels of “floppy molecules” D Lauvergnat, A Nauts, Y Justum, X Chapuisat The Journal of Chemical Physics 114 (15), 6592-6604, 2001 | 54 | 2001 |
| Laser control in open molecular systems: STIRAP and Optimal Control D Sugny, M Ndong, D Lauvergnat, Y Justum, M Desouter-Lecomte Journal of Photochemistry and Photobiology A: Chemistry 190 (2-3), 359-371, 2007 | 53 | 2007 |
| Vibrational computing: Simulation of a full adder by optimal control L Bomble, D Lauvergnat, F Remacle, M Desouter-Lecomte The Journal of chemical physics 128 (6), 2008 | 48 | 2008 |
| Symmetry-breaking and near-symmetry-breaking in three-electron-bonded radical cations B Braıda, D Lauvergnat, PC Hiberty The Journal of chemical physics 115 (1), 90-102, 2001 | 48 | 2001 |
| Optimal control simulation of the Deutsch-Jozsa algorithm in a two-dimensional double well coupled to an environment M Ndong, D Lauvergnat, X Chapuisat, M Desouter-Lecomte The Journal of chemical physics 126 (24), 2007 | 47 | 2007 |
| Torsional energy levels of nitric acid in reduced and full dimensionality with E l V ib R ot and T num D Lauvergnat, A Nauts Physical chemistry chemical physics 12 (29), 8405-8412, 2010 | 45 | 2010 |
| Quantum study of the internal rotation of methanol in full dimensionality (1+ 11D): a harmonic adiabatic approximation S Blasco, D Lauvergnat Chemical physics letters 373 (3-4), 344-349, 2003 | 40 | 2003 |
| Wave packet dynamics along bifurcating reaction paths B Lasorne, G Dive, D Lauvergnat, M Desouter-Lecomte The Journal of chemical physics 118 (13), 5831-5840, 2003 | 39 | 2003 |
| Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach: General formulation and removal of singularities M Ndong, A Nauts, L Joubert-Doriol, HD Meyer, F Gatti, D Lauvergnat The Journal of chemical physics 139 (20), 2013 | 38 | 2013 |
