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"Plug and play" full-dimensional ab initio potential energy and dipole moment surfaces and anharmonic vibrational analysis for CH4-H2O

artículo científico publicado en 2015

A fragmented, permutationally invariant polynomial approach for potential energy surfaces of large molecules: Application to N-methyl acetamide

artículo científico publicado en 2019

An ab initio potential energy surface for the formic acid dimer: zero-point energy, selected anharmonic fundamental energies, and ground-state tunneling splitting calculated in relaxed 1-4-mode subspaces

artículo científico publicado en 2016

Capturing roaming molecular fragments in real time

scientific article published on 01 November 2020

Full and fragmented permutationally invariant polynomial potential energy surfaces for trans and cis N-methyl acetamide and isomerization saddle points

scientific article published on 01 August 2019

Full-dimensional potential energy surface for acetylacetone and tunneling splittings

scientific article published on 24 September 2020

Full-dimensional, ab initio potential energy surface for glycine with characterization of stationary points and zero-point energy calculations by means of diffusion Monte Carlo and semiclassical dynamics

scientific article published on 01 December 2020

Inelastic vibrational dynamics of CS in collision with H using a full-dimensional potential energy surface

artículo científico publicado en 2018

Permutationally invariant polynomial potential energy surfaces for tropolone and H and D atom tunneling dynamics

artículo científico publicado en 2020

Quantum and classical IR spectra of (HCOOH)2, (DCOOH)2 and (DCOOD)2 using ab initio potential energy and dipole moment surfaces

artículo científico publicado en 2018

Quantum approaches to vibrational dynamics and spectroscopy: is ease of interpretation sacrificed as rigor increases?

article

Teaching vibrational spectra to assign themselves

scientific article published on 01 December 2018

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