Publicaciones en colaboración con investigadoras/es de Dalhousie University (21)

2021

  1. Conditional Wave Function Theory: A Unified Treatment of Molecular Structure and Nonadiabatic Dynamics

    Journal of Chemical Theory and Computation, Vol. 17, Núm. 12, pp. 7321-7340

  2. Simulating Vibronic Spectra without Born-Oppenheimer Surfaces

    The journal of physical chemistry letters, Vol. 12, Núm. 12, pp. 3074-3081

2020

  1. The 2020 skyrmionics roadmap

    Journal of Physics D: Applied Physics, Vol. 53, Núm. 36

2019

  1. Benchmarking semiclassical and perturbative methods for real-time simulations of cavity-bound emission and interference

    Journal of Chemical Physics, Vol. 151, Núm. 24

  2. Capturing vacuum fluctuations and photon correlations in cavity quantum electrodynamics with multitrajectory Ehrenfest dynamics

    Physical Review A, Vol. 99, Núm. 6

  3. Nonadiabatic quantum dynamics without potential energy surfaces

    Physical Review Materials, Vol. 3, Núm. 2

2018

  1. Coupled forward-backward trajectory approach for nonequilibrium electron-ion dynamics

    Physical Review B, Vol. 97, Núm. 13

2016

  1. Recent developments in the ABINIT software package

    Computer Physics Communications, Vol. 205, pp. 106-131

2009

  1. ABINIT: First-principles approach to material and nanosystem properties

    Computer Physics Communications, Vol. 180, Núm. 12, pp. 2582-2615

  2. Can correlation bring electrons closer together?

    Molecular Physics, Vol. 107, Núm. 8-12, pp. 1089-1093

2004

  1. The spin dependence of the spatial size of Fe(II) and of the structure of Fe(II)-porphyrins

    Journal of Physical Chemistry A, Vol. 108, Núm. 21, pp. 4653-4657

2000

  1. Cusp conditions for non-Coulombic interactions

    Journal of Molecular Structure: THEOCHEM, Vol. 527, Núm. 1-3, pp. 27-33

  2. Radial moments of the electron density: Gas phase results and the effects of solvation

    Journal of Chemical Physics, Vol. 112, Núm. 3, pp. 1113-1121

1999

  1. The topological features of the intracule density of the uniform electron gas

    Chemical Physics Letters, Vol. 304, Núm. 5-6, pp. 393-398

1998

  1. A spin-density polarization index

    Journal of Chemical Physics, Vol. 108, Núm. 7, pp. 2824-2830

1991

  1. The evaluation of electronic extracule and intracule densities and related probability functions in terms of Gaussian basis functions

    Journal of Mathematical Chemistry, Vol. 6, Núm. 1, pp. 51-61

1990

  1. Topological evidence for an NN bond in cis‐1,2‐dinitrosoethene: The remarkable structure of the di‐N‐oxide of 1,2‐diazacyclobutadiene

    Journal of Physical Organic Chemistry, Vol. 3, Núm. 3, pp. 143-146

1987

  1. Angular aspects of electron correlation and the Coulomb hole. II. The 2 1S and the 2 3S excited states of helium

    The Journal of Chemical Physics, Vol. 87, Núm. 2, pp. 1216-1219

1986

  1. On the relationship between the electron‐pair distribution function and the correlation energy of an atom

    International Journal of Quantum Chemistry, Vol. 29, Núm. 1, pp. 1-9

1985

  1. Angular aspects of exchange correlation and the fermi hole

    International Journal of Quantum Chemistry, Vol. 27, Núm. 4, pp. 439-449