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Machine learning for electronically excited states of molecules
J Westermayr, P Marquetand - Chemical Reviews, 2020 - ACS Publications
Electronically excited states of molecules are at the heart of photochemistry, photophysics,
as well as photobiology and also play a role in material science. Their theoretical description …
as well as photobiology and also play a role in material science. Their theoretical description …
Molecular photochemistry: recent developments in theory
S Mai, L González - Angewandte Chemie International Edition, 2020 - Wiley Online Library
Photochemistry is a fascinating branch of chemistry that is concerned with molecules and
light. However, the importance of simulating light‐induced processes is reflected also in …
light. However, the importance of simulating light‐induced processes is reflected also in …
Direct observation of geometric-phase interference in dynamics around a conical intersection
CH Valahu, VC Olaya-Agudelo, RJ MacDonell… - Nature Chemistry, 2023 - nature.com
Conical intersections are ubiquitous in chemistry and physics, often governing processes
such as light harvesting, vision, photocatalysis and chemical reactivity. They act as funnels …
such as light harvesting, vision, photocatalysis and chemical reactivity. They act as funnels …
Combining SchNet and SHARC: The SchNarc machine learning approach for excited-state dynamics
J Westermayr, M Gastegger… - The journal of physical …, 2020 - ACS Publications
In recent years, deep learning has become a part of our everyday life and is revolutionizing
quantum chemistry as well. In this work, we show how deep learning can be used to …
quantum chemistry as well. In this work, we show how deep learning can be used to …
Machine learning enables long time scale molecular photodynamics simulations
J Westermayr, M Gastegger, MFSJ Menger, S Mai… - Chemical …, 2019 - pubs.rsc.org
Photo-induced processes are fundamental in nature but accurate simulations of their
dynamics are seriously limited by the cost of the underlying quantum chemical calculations …
dynamics are seriously limited by the cost of the underlying quantum chemical calculations …
Newton-X platform: New software developments for surface hop** and nuclear ensembles
M Barbatti, M Bondanza, R Crespo-Otero… - Journal of Chemical …, 2022 - ACS Publications
Newton-X is an open-source computational platform to perform nonadiabatic molecular
dynamics based on surface hop** and spectrum simulations using the nuclear ensemble …
dynamics based on surface hop** and spectrum simulations using the nuclear ensemble …
On the nature of geometric and topological phases in the presence of conical intersections
LM Ibele, E Sangiogo Gil, BFE Curchod… - The journal of physical …, 2023 - ACS Publications
The observable nature of topological phases related to conical intersections in molecules is
studied. Topological phases should be ubiquitous in molecular processes, but their elusive …
studied. Topological phases should be ubiquitous in molecular processes, but their elusive …
[کتاب][B] Mathematical concepts of quantum mechanics
SJ Gustafson, IM Sigal, IM Sigal, I Physicien, IM Sigal… - 2003 - Springer
Stephen J. Gustafson Israel Michael Sigal Third Edition Page 1 Universitext Stephen J.
Gustafson Israel Michael Sigal Mathematical Concepts of Quantum Mechanics Third Edition …
Gustafson Israel Michael Sigal Mathematical Concepts of Quantum Mechanics Third Edition …
Quantum simulation with hybrid tensor networks
Tensor network theory and quantum simulation are, respectively, the key classical and
quantum computing methods in understanding quantum many-body physics. Here, we …
quantum computing methods in understanding quantum many-body physics. Here, we …
Conical intersection versus avoided crossing: Geometric phase effect in molecular high-order harmonics
Nonadiabatic dynamics around an avoided crossing or a conical intersection play a crucial
role in the photoinduced processes of most polyatomic molecules. The present work shows …
role in the photoinduced processes of most polyatomic molecules. The present work shows …