Nettsider med emneord «hylleraas»

The recent paper on Chemical Interpretation of Time-Dependent Coupled-Cluster Theory by Aparna Krishnan and Daniel Crawford (Virginia Tech), Ben Peyton (Michigan State University) and Hylleraas members Håkon Emil Kristiansen and Thomas Bondo Pedersen has been selected ACS Editors’ Choice.

In close collaboration with Aparna Krishnan and Daniel Crawford at Virginia Tech and Ben Peyton at Michigan State University in the US, Håkon Emil Kristiansen and Thomas Bondo Pedersen published a paper on an orbital-level interpretation of correlated many-electron dynamics induced by ultrashort laser pulses. The paper is published in the Journal of Physical Chemistry A as part of the special issue “John F. Stanton Memorial Issue”.

In a project led by Jonas Mikkelsen and Frank Jensen at Aarhus University in Denmark, Simen Reine and Thomas Bondo Pedersen have published a new paper on the decomposition of molecular polarizabilities from coupled-cluster and MCSCF theory into atomic charge flow and induced dipole contributions. The results may support improved parameterizations of polarizable force fields for molecular dynamics simulations.

In a recently accepted paper Marco Bortoli, Michele Cascella, and Odile Eisenstein in collaboration with experimental groups from Lund University and Universität Bern, elucidate the key role of the interface in mixed organic/deep eutectic solvent phases for Grignard reactivity.

The Hylleraas Annual Meeting 2025 is organised by the Tromsø node in Malangen Resort on Sep 8-10.

In a new paper by Håkon Emil Kristiansen, Håkon Kvernmoen, Simen Kvaal, and Thomas Bondo Pedersen, the bivariational formulation of coupled-cluster theory is used to define configuration weights for any coupled-cluster method, including the “Gold Standard” of quantum chemistry, the CCSD(T) method.

The sixth annual report of the Hylleraas Centre for Quantum Molecular Sciences shows a high level of activity at this Norwegian Centre of Excellence.

Hylleraas members presented their recent work on laser-driven atomic and molecular quantum dynamics. 

While visiting ETH Zürich as the external opponent at the doctoral defence of Robin Feldmann from the research group of Prof. Markus Reiher, Thomas Bondo Pedersen gave an Institute Seminar June 19th on recent research results from RT1.

A new C++ symbolic library Tinned has been developed, which will serve as a cornerstone of a more open-ended and unified framework for response theory development and computations.

Published as part of the Journal of Physical Chemistry A Virtual Special Issue “Attosecond Chemistry”, this paper by Hylleraas members  investigates the feasibility of using fully flexible explicitly correlated Gaussians for simulating laser-induced attosecond processes without the Born-Oppenheimer approximation.

Doctoral candidate Lin Xue at the Department of Chemistry, Faculty of Mathematics and Natural Sciences, defended his thesis "Communication and interaction among surface-adhered membranous protocells" for the degree of Philosophiae Doctor.

International collaborations are essential for the Hylleraas Centre. In April, the Hylleraas Centre in Oslo initiated a collaboration with PhD student Gonzalo Darío Nuñez from Spain. 

Doctoral candidate Ryan Scott Wilkins at the Department of Chemistry, UiT The Arctic University of Norway, defended his thesis "Mechanisms of enzyme adaptation to extreme environments: The rational design of a thermophilic chorismate mutase" for the degree of Philosophiae Doctor.

Dr. Torsha Moitra has been awarded the Marie Sklodowska-Curie Action European Fellowship in the field of Chemistry. Since February 2022, she has worked as a postdoctoral fellow at the UiT node of the Hylleraas Centre, in the group of Dr. Michal Repisky and Prof. Kenneth Ruud.

Flavie and Michael start their PhDs at the Hylleraas Center in Oslo, with the support of the EU DN DEMO project.

Theoretical models can provide fundamental insights on the substrate activation by metals as well as on the interactions between the different catalysts. This will allow the deciphering at the atomic level of the preferential pathways leading to different reaction products.

Doctoral candidate Mahika Luthra at the Department of Chemistry, Faculty of Mathematics and Natural Sciences, defended her thesis "Computational Study on the Electrochemical Reduction of CO₂ using Transition Metal catalysts with Pendant Amines" for the degree of Philosophiae Doctor.

I RT1 utvikler vi nøyaktige elektronstrukturmodeller.

I RT2 utvikler vi verktøy for multiskalamodellering. Vi kobler kvantemekaniske, atomære modeller med grovkornede, mesoskala modeller.

I RT3 modellerer vi vekselvirkninger mellom komplekse systemer og elektromagnetiske felt over et bredt frekvensområde.

I RT4 utforsker vi eksotisk kjemi i ultrasterke magnetfelt og høye trykk.

I RT5 utvikler vi nye modelleringsprotokoller for å styre reaktivitet og energioverføring i komplekse kjemiske transformasjoner.

I RT6 utvikler vi nye modelleringsprotokoller for å studere struktur og dynamikk av makromolekyler, samt deres vekselvirkninger med membraner og andre grensesnitt.