Results 31 to 40 of about 719,189 (158)
HHG probing of atomic dipoles by electronic wave-packet caustics [PDF]
EPJ Web of Conferences, 2019 We exploit high-order harmonic generation spectroscopy at the caustics of the recombining electron wave-packet as a method for directly comparing experimental spectra with ab-initio theories.
Faccialà Davide +9 more
doaj +1 more source
Carbon Trends, 2023 Machine learning has grown in use for constructing potential energy surfaces for their ability to theoretically recreate any function given enough training as well as their fast predictive powers after being trained.
Kazuumi Fujioka +3 more
doaj +1 more source
, 2022 Ab initio molecular dynamics can be massively accelerated using equivariant neural networks applicable to predict the properties of electrolyte solutions for predictive design in materials applications.
Junji Zhang +5 more
core +1 more source
Intramolecular proton transfer reaction dynamics using machine learned ab initio potential energy surfaces [PDF]
, 2021 Hydrogen bonding interactions central to various physicochemical processes are investigated in the present study using ab initio-based machine learning potential energy surfaces.
Shampa, Raghunathan
core +2 more sources
Challenges for ab initio molecular dynamics simulations of electrochemical interfaces [PDF]
, 2023 The modelling of electrochemical interfaces between a liquid electrolyte and an electrode from a quantum chemical perspective is typically done by performing ab initio molecular dynamics simulations.
Axel, Gross
core +1 more source
Workshop report. Linear-Scaling Ab Initio Calculations: Applications and Future Directions
, 2007 The study of properties and of processes in materials, frequently hinges upon understanding phenomena which originate at the atomic level. In such cases the accurate description of the interactions between large numbers of atoms is critical and in turn ...
Fattebert, Jean-Luc +4 more
core +2 more sources
Ab initio nuclear theory for heavy nuclei and its application to dark matter-nucleus scattering
Frontiers in PhysicsThe era of precision ab initio nuclear theory has arrived, enabling uncertainty-quantified predictions for nuclear structure and for interactions with external probes directly from the underlying nuclear force and electroweak currents.
Bai-Shan Hu
doaj +1 more source
Physical Review Research, 2021 Accurate knowledge of phase coexistence regions, i.e., solubility gaps (SGs), is key to the development of mixed transition metal oxides for various applications, such as thermochemical energy storage, or catalysis.
Suzanne K. Wallace +5 more
doaj +1 more source
Symmetry matters: photodissociation dynamics of symmetrically versus asymmetrically substituted phenols [PDF]
, 2014 We report a combined experimental (H (Rydberg) atom photofragment translational spectroscopy) and theoretical (ab initio electronic structure and vibronic coupling calculations) study of the effects of symmetry on the photodissociation dynamics of ...
Marchetti, Barbara +3 more
core +1 more source
Indonesian Journal of Chemistry, 2010 The structure and NMR chemical shifts of endo-cone [CS2(p-methylcalix[4]arene)] complex have been computationally investigated using BIO+ force fields, semi-empirical (PM3) and ab initio (RHF/6-311G++(d,p)) calculations. The first comparison of ab initio
Hanggara Sudrajat +4 more
doaj +1 more source