Theory Chemistry Seminars - Department of Chemistry
Theoretical Chemistry Seminars
The plan is that Fridays, a speaker will give a presentation about his/her research.
This is the time format we have:
20 min + 10 min discussion for internal speakers
30 min + 10 min discussion for external speakers
Place: Local IKJ meeting room D3-104 (room Stølevik) + Microsoft Teams/Zoom (if possibe)
Schedule:
24.11.2023 , 14h15
Speaker: Sondre Kvalvåg Schnell
Title: TBA
17.11.2023 , 14h15
Speaker: An Ghysels, Ghent University, Belgium
Title: Estimating kinetics of processes with metastable states usiing advanced molecular dynamics simulations
10.11.2023 , 14h15
Speaker: Sarai Dery Folkestad
Title: TBA
06.10.2023 , 14h15
Speaker: Alice Balbi
Title: Time-dependent coupled-cluster for ultrafast spectroscopy
27.09.2023 , 14h15
Speaker: Laura Grazioli from Mainz
Title: Challenges in the Calculation of Properties in a Magnetic Field, using Coupled-Cluster and Unitary Coupled-Cluster Theory
02.06.2023 , 14h15
Speaker: Eirik Kjønstad
Title: Geometric phase in coupled cluster theory
19.05.2023 , 14h15
Speaker: Melisa Mariel Gianetti
Title: Increasing friction with temperature: an unusual behavior
Abstract:
In confined geometries, friction is affected by temperature, usually exhibiting a regular "thermolubric" behavior, with friction decreasing as temperature increases at microscopic scales. The reverse, namely friction increasing with temperature, is far less common, although it has been observed in specific situations.
In this talk I will introduce a recently developed model for zwitterionic monolayers, and I will describe our investigation on its tribological response to changes in temperature, applied load and sliding velocity by means of molecular-dynamics simulations. The main outcome of this work is a remarkable increase of friction with temperature. I will describe the explanation we found for this result, and I will also compare it to an analogous charge-free system.
I will also briefly introduce the aims of the SSLiP* project that brought me to the NTNU and which is my role within it.
*Scaling-up SuperLubricity into Persistence
28.04.2023 , 14h15
Speaker: Alexander Paul
Title: XAS of water clusters
21.04.2023 , 14h15
Speaker: Daniel Tianhou Zhang
Title: Infinite Swapping & Asynchronous Path Sampling
31.03.2023 , 14h15
Speaker: Regina Matveeva
Title: Particle-breaking Hartree-Fock theory for open molecular systems.
17.03.2023 , 14h15
Speaker: Rosario R. Riso
Title: Chiral fields and molecules: Enantiodiscrimination and Stereoselectivity
10.03.2023 , 14h15
Speaker: Titus van Erp
Title: Infinity-RETIS: Unlocking Exact Dynamics of Rare Molecular Events with Efficient Non-synchronous Replica Exchange Path Sampling
Abstract
Rare events, such as protein folding, chemical reactions, nucleation, and membrane permeation, are important molecular processes that cannot be studied using traditional Molecular Dynamics (MD) simulations due to their long timescales. To overcome this challenge, Transition Interface Sampling (TIS) has been developed [1], which uses Monte Carlo techniques to sample path ensembles in MD trajectory space and provides fast and exact information on the dynamics of rare events. The efficiency of TIS can be further improved by using Replica Exchange TIS (RETIS) [2], which executes replica exchange moves between path ensembles. However, RETIS is not easily parallelizable as MD trajectories have different lengths, leading to unbalanced CPU costs for Monte Carlo moves. The Infinity-RETIS method solves this problem by incorporating non-synchronous replica exchange techniques [3] and allows for an infinite number of replica exchange moves to be executed between standard MC moves without incurring significant computational cost. This method provides a highly efficient and parallelizable solution for studying rare molecular events and obtaining precise information on their dynamics.
References
[1]T. van Erp, D. Moroni, P. Bolhuis, The Journal of Chemical Physics, 118, 7762-7774 (2003) [2]T. van Erp, Phys. Rev. Lett., 98, 268301 (2007) [3]S. Roet, D. Zhang, T. van Erp, J. Phys. Chem. A, 126, 8878-8886 (2022)
17.02.2023 , 14h15
Speaker: Matteo Castagnola
Title: Polaritonic response theory for exact and approximate wave functions
10.02.2023 , 14h15
Speaker: Sara Angelico
Title: Coupled Cluster theory in Cavity Born-Oppenheimer approximation
03.02.2023 , 14h15
Speaker: Gaston Courtade
Title: Combining experiments and simulations to understand multidomain proteins
27.01.2023 , 14h15
Speaker: Gunnar Lange
Title: What can topology do for you?
Topological ideas have become increasingly relevant in physics, chemistry and material science in recent years. Topology can help explain existing experimental data, and can also guide and open new avenues of research.
In this talk, I will give a broad overview of topological ideas both in the context of my own research in band topology, and in a wider context. I will also discuss how light-matter coupling can impact topology, and vice-versa.
13.01.2023 , 14h15
Speaker: Lu Xia
Title: Interactions between point defects and internal interfaces in bismuth ferrite
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04.11.2022 , 14h15
Speaker: John Philbin fra UCLA, California
Title: From superradiant nanomaterials to ultracold molecules
28. October 2022 , 14h15
Speaker: Marcus Takvam Lexander
Title: Dynamics in QED Cavities
21. October 2022 , 14h15
Speaker: Tor Strømsem Haugland
Title: Application of computer aided derivation and code generation for CCSDT and QED-CCSD
17. October 2022 , 10h30
Speaker: Trond Saue, CNRS --- Université Toulouse III-Paul Sabatier
Title: Does chemistry need more physics?
14. October 2022 , 14h15
Speaker: Eirik Falck da Silva, SINTEF
Title: Applications of Computational Chemistry in Solvent Based Separations
07. October 2022 , 14h15
Speaker: Titus Van Erp
Title: Exchanging replicas with unequal cost, infinitely and permanently
Authors: Sander Roet, Daniel T. Zhang, and Titus S. van Erp
30. September 2022 , 14:15
Speaker: Bendik S. Sannes
Title: Spin-adapted open-shell Coupled Cluster theory
23. September 2022 , 14:15
Speaker: Lukas Baldauf
Title: A coarse-grained model for alginate hydrogels
24. June 2022 , 14:00 + Teams
Speaker: Konrad Wilke
Title: : Investigation of the molecular mechanism of sodium chloride dissociation in water with rare event simulations
26. November 2021
Speaker: Sander Roet
Title: ∞RETIS: hairy business
19. November 2021
Speaker: Regina Matveeva
Title: Grand Canonical Hartree-Fock
12. November 2021
Speaker: Jocelyne Vreede, University of Amsterdam, Zoom meeting
Title: Sampling rare events in biomolecular systems
5. November 2021
Speaker: Rosario Roberto Riso
Title: Fully consistent MO theory in QED environments
29. October 2021
Speaker: Prof. An Ghysels
IBiTech – BioMMeda research group, Ghent University, Belgium
https://www.ugent.be/ea/ibitech/en/research/biommeda
Title: Permeability of small molecules through membranes from computer simulations
22. October 2021
Speaker: Alex Paul
Title: Efficient algorithms for coupled cluster with approximate triples for larger molecular systems
15. October 2021
Speaker: Daniel Zhang
Title: Path sampling and redox reactions