Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties
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We derive a Bohmian trajectory-based quantum dynamics approach for the calculation of adiabatic and nonadiabatic quantum effects in ab initio on-the-fly molecular dynamics simulations. The method is designed for calculations in the full, unconstrained, pha ...
We introduce a new ab initio derived reactive potential for the simulation of CdTe within density functional theory (DFT) and apply it to calculate both static and dynamical properties of a number of systems (bulk solid, defective structures, liquid, surfa ...
Analysis of infrared spectra of palladium nanoparticles (NPs) immersed in the tri-tert-butyl-R-phosphonium-based ionic liquids (ILs) demonstrates that both cations and anions of the ILs interact with the NPs. According to quantum-chemical simulations of th ...
Radicals play an important role in many areas of chemistry, such as atmospheric, aquatic, polymer, and biological, to name a few. Radicals are often highly reactive species which are short-lived and therefore harder to study by experimental techniques. In ...
Accurate modeling of non-covalent interactions involving sulfur today is ubiquitous, particularly with regards to the role played by sulfur-containing heterocycles in the field of organic electronics. The density functional tight binding (DFTB) method offe ...
Bovine rhodopsin is the most extensively studied retinal protein and is considered the prototype of this important class of photosensitive biosystems involved in the process of vision. Many theoretical investigations have attempted to elucidate the role of ...
This thesis addresses advances in the field of computational Nuclear Magnetic Resonance (NMR) with two specific objectives: 1) developing an approach enabling the direct probing of intramolecular electronic effects on molecular properties; 2) assessing and ...
van der Waals interactions occur in all molecules and intermolecular complexes but are poorly described by the most widely used electronic structure framework. This paper addresses the efforts pursued in our laboratory to improve the performance of standar ...
Extracting reliable thermochemical parameters from molecular dynamics simulations of chemical reactions, although based on ab initio methods, is generally hampered by difficulties in reproducing the results and controlling the statistical errors. This is a ...
Characterizing and predicting the nuclear dynamics of electronically excited molecules is of paramount importance to the understanding of photochemical and photophysical processes in molecules and to the development of new technologies in domains like sola ...