Àngels González‐Lafont

Direct dynamics calculation of the kinetic isotope effect for an organic hydrogen-transfer reaction, including corner-cutting tunneling in 21 dimensions

Yi Ping Liu, Da Hong Lu, Àngels González‐Lafont et al. · Journal of the American Chemical Society · 1993 · 354 citations

Engineering, Proton-coupled Electron Transfer, Altmetric Attention Score +20

Interpolated variational transition-state theory: Practical methods for estimating variational transition-state properties and tunneling contributions to chemical reaction rates from electronic structure calculations

Àngels González‐Lafont, Thanh N. Truong, Donald G. Truhlar · The Journal of Chemical Physics · 1991 · 304 citations

Engineering, Computational Chemistry, Chemistry +21

Direct dynamics calculations with NDDO (neglect of diatomic differential overlap) molecular orbital theory with specific reaction parameters

Àngels González‐Lafont, Thanh N. Truong, Donald G. Truhlar · The Journal of Physical Chemistry · 1991 · 289 citations

Engineering, Altmetric Attention Score, Computational Chemistry +16

Theoretical Study of the Low-Barrier Hydrogen Bond in the Hydrogen Maleate Anion in the Gas Phase. Comparison with Normal Hydrogen Bonds

Mireia Garcia‐Viloca, Àngels González‐Lafont, José M. Lluch · Journal of the American Chemical Society · 1997 · 157 citations

Chemical Engineering, Relative Strengths, Engineering +15

MORATE: a program for direct dynamics calculations of chemical reaction rates by semiempirical molecular orbital theory

Thanh N. Truong, Da-hong Lu, Gillian C. Lynch et al. · Computer Physics Communications · 1993 · 111 citations

Molecular Dynamics, Engineering, Physics +12