MolScience

Hi, I am Sergey I. Bokarev, a senior researcher in University of Rostock. This blog is intended for news from molecular physics and quantum chemistry, howtos, overviews of conferences, and press releases.

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Multi-configurational Ehrenfest method for ultrafast coupled electron-nuclear dynamics

Recently, we published an article in the Journal of Chemical Physics in which we assess different strategies for sampling initial conditions in the multiconfigurational Ehrenfest method, with particular emphasis on ultrafast processes such as those initiated by free-electron lasers or high-harmonic generation sources. Thies Romig, Francesco Montorsi, Francesco Segatta, Marco Garavelli, Artur…

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PhD Position in Theoretical Chemistry (75% TVL E13 for three years)

A PhD position is available at the Chemistry Department, School of Natural Sciences, Technical University of Munich. We are seeking a highly motivated candidate with a passion for code development and computational applications. Research Topic: The research topic involves adapting multi-configurational quantum-chemical methods (such as DMRG, MC-PDFT, etc.) for the computation of highly-lying…

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Teaching Prize for Thies Romig

Teaching Prize for Thies Romig

The member of the group Thies Romig has got a Teaching Prize from the Faculty of Natural Sciences of Rostock University. This prize is awarded every semester to a professor, research assistant, and student assistant for their outstanding teaching activities. Congrats!

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Hellmann Prize 2022

I am pleased to write that this year’s Hellmann Prize of the Theoretical Chemistry Division of the German Bunsen Society was awarded to me for “outstanding research in the field of dynamics and spectroscopy of transition metal complexes.” The yearly prize acknowledges young scientists in memory of Hans G.A. Hellmann, the pioneer of quantum mechanics and quantum chemistry whose life was tragically…

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Professor at the Technical University of Munich

Professor at the Technical University of Munich

Starting from the summer semester of 2022, I was invited to temporarily occupy the Chair of Theoretical Chemistry at the Chemistry Department of the Technical University of Munich as a substitute professor. The formal contact information is thus changing accordingly.

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RhoDyn: a versatile tool to study ultrafast dynamics

RhoDyn: a versatile tool to study ultrafast dynamics

Recently, we have made available our code to compute ultrafast electron dynamics in molecules, which has been already in focus of our studies before, see, e.g., 1, 2, 3, or 4. Vladislav Kochetov and Sergey I. Bokarev RhoDyn: A ρ-TD-RASCI Framework to Study Ultrafast Electron Dynamics in Molecules J. Chem. Theory Comput. 2021, 18, 1, 46–58. The workflow of the RhoDyn program within OpenMolcas…

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A review of theoretical approaches to 2p X-ray absorption

A review of theoretical approaches to 2p X-ray absorption

As a result of the work of the giant community of authors a comprehensive review of different theoretical approaches to the L-edge X-ray spectroscopy of transition metal compounds appeared. It is available under the open-access license: Frank MF de Groot, Hebatalla Elnaggar, Federica Frati, Ru-pan Wang, Mario U Delgado-Jaime, Michel van Veenendaal, Javier Fernandez-Rodriguez, Maurits W…

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Photocatalytic reaction through the lens of X-rays

Photocatalytic reaction through the lens of X-rays

As a logical continuation of our activities in the field of joint experimental and theoretical study of photocatalytic hydrogen water splitting in the optical regime, we have recently published an extension, where the oxidation state of the central metal atom of a photosensitizer is monitored directly by the ultrafast X-ray absorption spectroscopy. Alexander Britz, Sergey I. Bokarev, Tadesse A.…

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New website of AGTC

New website of AGTC

The Workgroup on theoretical chemistry (AGTC), a part of Bunsen Society for Physical Chemistry, has renewed its website. Please visit www.theochem.de

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Workshop “Molecular quantum dynamics beyond bound states” will occur in the online format

Workshop “Molecular quantum dynamics beyond bound states” will occur in the online format

Due to tendencies to prolong and tighten Corona restrictions in Germany, the workshop “Molecular quantum dynamics beyond bound states” will occur on March 10-12 2021 purely in the online format. Registration proceeds via e-mail. If there will be enough contributions from young researchers, there will also be a section with shorter talks in replacement for the poster session.

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Highly excited states and spin dynamics

Highly excited states and spin dynamics

Nowadays, the ultrafast sciences paradigm is changing from working on the femtosecond to a shorter sub-femtosecond or attosecond timescale. Such research attracts scientists’ attention as it allows studying different atomic and molecular processes on the scale of the fastest electronic motion. I have already touched on the subfemtosecond spin-flip dynamics simulations in the highly excited states…

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An approach to the Auger spectra of molecules

An approach to the Auger spectra of molecules

Auger spectra continue to attract attention as an informative tool to study the properties of matter. The interest even rises due to the invention and development of new high-energy radiation sources such as free-electron lasers and high harmonic generation setups. To move apace with the experiment, theory also needs to meet new challenges.

I have already briefly describedour approach to…

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Speciation in aqueous solution

Speciation in aqueous solution

In the recent article, we address the characteristic features in the X-ray absorption (XAS) and resonant inelastic scattering (RIXS) spectra of different species coexisting in the CoCl2 aqueous solution.

H. Allehyani, W.I. Hassan, S.G. Aziz, R.H. Hilal, O. Kühn, S.I. Bokarev Solvation and Speciation of Cobalt (II). A Theoretical X-Ray Absorption and RIXS Study, Chem. Phys., 532 (2020) 110681.

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Special Issue "Molecular quantum dynamics beyond bound states"

Special Issue “Molecular quantum dynamics beyond bound states”

Its my pleasure to announce a special issue “Molecular quantum dynamics beyond bound states” in open-access journal Molecules which I am guest-editing. Please find further information under

https://www.mdpi.com/journal/molecules/special_issues/Molecular_Quantum_Dynamics_Bound

The photon-in/electron-out processes provide a wealth of information about the electronic structure of the target…

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Workshop “Molecular quantum dynamics beyond bound states” Because of restrictions due to Corona-crisis, the Workshop is postponed. It will take place at the Institute of Physics, Rostock University from 10th to 12th of March 2021. If you are interested in participating please let me know.

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Dyson orbitals with OpenMolcas OpenMolcas, a free open-source project branched off the Molcas program package, has now the possibility to calculate Dyson orbitals and photoionization cross-sections in the sudden approximation limit.

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Gilbert Grell is PhD On the 7th of February Gilbert Grell has defended his Ph.D. entitled "Spherically symmetric continuum approach to the simulation of molecular ionization processes." Congratulations! He now continues as a postdoc in the group of Prof. Fernando Martín from the Autonomous University of Madrid. Good luck!