David Lauvergnat

Exact numerical computation of a kinetic energy operator in curvilinear coordinates

David Lauvergnat, André Nauts · The Journal of Chemical Physics · 2002 · 206 citations

Numerical Analysis, Engineering, Exact Numerical Computation +25

Full-dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. I. Hamiltonian setup and analysis of the ground vibrational state

Oriol Vendrell, Fabien Gatti, David Lauvergnat et al. · The Journal of Chemical Physics · 2007 · 163 citations · Full text

Quantum Dynamic, Engineering, Many-body Quantum Physic +16

Role of Conjugation in the Stabilities and Rotational Barriers of Formamide and Thioformamide. An ab Initio Valence-Bond Study

David Lauvergnat, Philippe C. Hiberty · Journal of the American Chemical Society · 1997 · 136 citations

Resonance Stabilization, Engineering, Biochemistry +14

Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water-dimer III: Mixed Jacobi-valence parametrization and benchmark results for the zero point energy, vibrationally excited states, and infrared spectrum

Oriol Vendrell, Michael Brill, Fabien Gatti et al. · The Journal of Chemical Physics · 2009 · 99 citations

Engineering, Computational Chemistry, Chemistry +18

Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis

Yohann Scribano, David Lauvergnat, David M. Benoit · The Journal of Chemical Physics · 2010 · 73 citations · Full text

Engineering, Mechanical Engineering, Computational Chemistry +26