Applying Classical, Ab Initio, and Machine-Learning Molecular Dynamics Simulations to the Liquid Electrolyte for Rechargeable Batteries
Rechargeable batteries have become indispensable implements in our daily life and are
considered a promising technology to construct sustainable energy systems in the future …
considered a promising technology to construct sustainable energy systems in the future …
Non-adiabatic excited-state molecular dynamics: Theory and applications for modeling photophysics in extended molecular materials
Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …
systems, are characterized by strong coupling between electronic and vibrational degrees of …
Low-loss contacts on textured substrates for inverted perovskite solar cells
Inverted perovskite solar cells (PSCs) promise enhanced operating stability compared to
their normal-structure counterparts,–. To improve efficiency further, it is crucial to combine …
their normal-structure counterparts,–. To improve efficiency further, it is crucial to combine …
QuantumATK: an integrated platform of electronic and atomic-scale modelling tools
S Smidstrup, T Markussen… - Journal of Physics …, 2019 - iopscience.iop.org
QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by
professional software engineers in collaboration with academic researchers. While different …
professional software engineers in collaboration with academic researchers. While different …
A connectomic study of a petascale fragment of human cerebral cortex
We acquired a rapidly preserved human surgical sample from the temporal lobe of the
cerebral cortex. We stained a 1 mm3 volume with heavy metals, embedded it in resin, cut …
cerebral cortex. We stained a 1 mm3 volume with heavy metals, embedded it in resin, cut …
Recent advances and perspectives on nonadiabatic mixed quantum–classical dynamics
R Crespo-Otero, M Barbatti - Chemical reviews, 2018 - ACS Publications
Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …
computational theoretical approaches in quantum chemistry tailored to investigate the time …
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
In this report, we summarize and describe the recent unique updates and additions to the
Molcas quantum chemistry program suite as contained in release version 8. These updates …
Molcas quantum chemistry program suite as contained in release version 8. These updates …
Glycyrrhiza glabra leaves extract as a green corrosion inhibitor for mild steel in 1 M hydrochloric acid solution: Experimental, molecular dynamics, Monte Carlo and …
The objective of this study is to investigate the inhibition of Glycyrrhiza glabra extract,
commonly known as licorice, as a green source of corrosion inhibitor against mild steel …
commonly known as licorice, as a green source of corrosion inhibitor against mild steel …
Applications of hybrid models in chemical, petroleum, and energy systems: A systematic review
Mathematical modeling and simulation methods are important tools in studying various
processes in science and engineering. In the current review, we focus on the applications of …
processes in science and engineering. In the current review, we focus on the applications of …
Utilizing Lemon Balm extract as an effective green corrosion inhibitor for mild steel in 1M HCl solution: A detailed experimental, molecular dynamics, Monte Carlo and …
This study concerns with mild steel corrosion inhibition in 1M HCl solution protected with
different concentrations of Lemon Balm extract. Electrochemical and theoretical approaches …
different concentrations of Lemon Balm extract. Electrochemical and theoretical approaches …