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Automatized Parameterization of DFTB Using Particle Swarm Optimization

artículo científico publicado en 2015

Automatized Parameterization of the Density-functional Tight-binding Method. II. Two-center Integrals

artículo científico publicado en 2015

Confined water-mediated high proton conduction in hydrophobic channel of a synthetic nanotube

scientific article published on 18 February 2020

Critical interpretation of CH– and OH– stretching regions for infrared spectra of methanol clusters (CH3OH)n (n = 2–5) using self-consistent-charge density functional tight-binding molecular dynamics simulations

scientific article published on 01 September 2014

Dramatic Reduction of IR Vibrational Cross Sections of Molecules Encapsulated in Carbon Nanotubes

artículo científico publicado en 2011

Hierarchical parallelization of divide-and-conquer density functional tight-binding molecular dynamics and metadynamics simulations

scientific article published on 01 May 2020

Infrared identification of the Criegee intermediates syn- and anti-CH₃CHOO, and their distinct conformation-dependent reactivity

artículo científico publicado en 2015

Mechanism of back electron transfer in an intermolecular photoinduced electron transfer reaction: solvent as a charge mediator

artículo científico publicado en 2014

Sodium- and Potassium-Hydrate Melts Containing Asymmetric Imide Anions for High-Voltage Aqueous Batteries

artículo científico publicado en 2019

Spin-flip approach within time-dependent density functional tight-binding method: Theory and applications

scientific article published on 27 March 2020

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