Chemical Modelling: Volume 17Check Access
Chemical modelling covers a wide range of disciplines, and this book is the first stop for any chemist, materials scientist, biochemist, or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling. Containing both comprehensive and critical reviews, it is a convenient reference to the current literature. Coverage includes, but is not limited to, considerations towards rigorous foundations for the natural-orbital representation of molecular electronic transitions, quantum and classical embedding schemes for optical properties, machine learning for excited states, ultrafast and wave function-based electron dynamics, and attosecond chemistry.
Chemical Modelling: Volume 17, The Royal Society of Chemistry, 2022.
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Table of contents
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Towards predictive computational catalysis – a case study of olefin metathesis with Mo imido alkylidene N-heterocyclic carbene catalystsp1-23ByM. PodewitzM. PodewitzSearch for other works by this author on:
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Quantum-derived embedding schemes for local excitationsp24-60ByMarina Jansen;Marina JansenInstitute of Physical Chemistry and Electrochemistry, Leibniz University HannoverCallinstraße 3AD 30167 HannoverGermany[email protected]Search for other works by this author on:Nghia Nguyen Thi Minh;Nghia Nguyen Thi MinhInstitute of Physical Chemistry and Electrochemistry, Leibniz University HannoverCallinstraße 3AD 30167 HannoverGermany[email protected]Search for other works by this author on:Erik D. Hedegård;Erik D. HedegårdDepartment of Physics, Chemistry and Pharmacy, University of Southern DenmarkCampusvej 55DK 5230 Odense MDenmarkSearch for other works by this author on:Carolin KönigCarolin KönigInstitute of Physical Chemistry and Electrochemistry, Leibniz University HannoverCallinstraße 3AD 30167 HannoverGermany[email protected]Search for other works by this author on:
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Natural-orbital representation of molecular electronic transitionsp61-90ByThibaud EtienneThibaud EtienneSearch for other works by this author on:
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Developing electron dynamics into a tool for 21st century chemistry simulationsp91-152ByAnnika BandeAnnika BandeTheory of Electron Dynamics and Spectroscopy, Helmholtz-Zentrum Berlin für Materialien und Energie GmbHHahn-Meitner-Platz 114109 BerlinGermany[email protected]
Annika Bande is a theoretical chemist graduated RWTH Aachen University (Germany). After postdoctoral stays at CU Boulder (US), the Quantum Chemistry Research Institute (Kyoto, JP), and Heidelberg University, she became group leader at the Helmholtz-Zentrum Berlin holding a Freigeist fellowship. Furthermore, she is lecturer at Freie Universität Berlin, where she obtained her habilitation. Dr Bande's major research interest is the location, excitation, and motion of electrons within molecules and nanostructures. She has established a broad method portfolio spanning from Quantum Monte Carlo over “conventional” electronic structure and dynamics methods to machine learning and quantum computing simulations.
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Recent advances in theoretical attosecond chemistryp153-177ByMorgane VacherMorgane VacherSearch for other works by this author on:
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Recent advances in machine learning for electronic excited state molecular dynamics simulationsp178-200ByBrigitta Bachmair;Brigitta BachmairResearch Platform on Accelerating Photoreaction Discovery (ViRAPID)University of Vienna, Währinger Straße 171090 ViennaAustriaVienna Doctoral School in ChemistryUniversity of Vienna, Währinger Straße 421090 ViennaAustriaSearch for other works by this author on:Madlen Maria Reiner;Madlen Maria ReinerResearch Platform on Accelerating Photoreaction Discovery (ViRAPID)University of Vienna, Währinger Straße 171090 ViennaAustriaVienna Doctoral School in PhysicsUniversity of Vienna, Boltzmanngasse 51090 ViennaAustriaSearch for other works by this author on:Maximilian Xaver Tiefenbacher;Maximilian Xaver TiefenbacherResearch Platform on Accelerating Photoreaction Discovery (ViRAPID)University of Vienna, Währinger Straße 171090 ViennaAustriaVienna Doctoral School in ChemistryUniversity of Vienna, Währinger Straße 421090 ViennaAustriaSearch for other works by this author on:Philipp MarquetandPhilipp MarquetandResearch Platform on Accelerating Photoreaction Discovery (ViRAPID)University of Vienna, Währinger Straße 171090 ViennaAustriaInstitute of Theoretical Chemistry, Faculty of ChemistryUniversity of Vienna, Währinger Straße 171090 ViennaAustria[email protected]Search for other works by this author on:
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