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A Blind Test of Computational Technique for Predicting the Likelihood of Peptide Sequences to Cyclize. ⬇️

artículo científico publicado en 2017

Adaptively Accelerating Reactive Molecular Dynamics Using Boxed Molecular Dynamics in Energy Space ⬇️

article

Application to large systems: general discussion

artículo científico publicado en 2016

ChemDyME: Kinetically Steered, Automated Mechanism Generation through Combined Molecular Dynamics and Master Equation Calculations

scientific article published on 20 July 2021

Dynamics of a one-dimensional Holstein polaron: The multiconfigurational Ehrenfest method

artículo científico publicado en 2019

Fundamentals: general discussion

artículo científico publicado en 2016

Non-adiabatic reactions: general discussion

artículo científico publicado en 2016

Photoinduced non-adiabatic energy transfer pathways in dendrimer building blocks

artículo científico publicado en 2019

Simulation of Time- and Frequency-Resolved Four-Wave-Mixing Signals at Finite Temperatures: A Thermo-Field Dynamics Approach

scientific article published on 09 June 2021

The effect of sampling techniques used in the multiconfigurational Ehrenfest method ⬇️

artículo científico publicado en 2018

Zombie states for description of structure and dynamics of multi-electron systems ⬇️

scientific article published on 01 May 2018

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