Simen Reine

University of Oslo — Norway

Physics and Astronomy · Physical Sciences

20h-index2.6kcitations35works0.02yr avg
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Research Topics

Advanced Chemical Physics Studies(17), Spectroscopy and Quantum Chemical Studies(17), Advanced NMR Techniques and Applications(6), Machine Learning in Materials Science(6), Molecular spectroscopy and chirality(5)

Publications35 total

Learning atomic forces from uncertainty-calibrated adversarial attacks
npj Computational Materials·2025Open Access
Deep learning metal complex properties with natural quantum graphs
Digital Discovery·2023· 44 citedOpen Access
Deep Learning Metal Complex Properties with Natural Quantum Graphs
2022· 4 citedOpen Access
Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model
Journal of Chemical Theory and Computation·2021· 20 citedOpen Access
Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
The Journal of Chemical Physics·2020· 82 citedOpen Access
Dataset for the article "Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems"
Zenodo (CERN European Organization for Nuclear Research)·2020Open Access
Dataset for the article "Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems"
2020Open Access
Accelerating Kohn‐Sham response theory using density fitting and the auxiliary‐density‐matrix method
International Journal of Quantum Chemistry·2018· 21 citedOpen Access
On Resolution-of-the-Identity Electron Repulsion Integral Approximations and Variational Stability
Journal of Chemical Theory and Computation·2017· 40 citedOpen Access
Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context
The Journal of Chemical Physics·2016· 18 citedOpen Access
Comparison of Three Efficient Approximate Exact-Exchange Algorithms: The Chain-of-Spheres Algorithm, Pair-Atomic Resolution-of-the-Identity Method, and Auxiliary Density Matrix Method
Journal of Chemical Theory and Computation·2016· 35 cited
Efficient linear-scaling second-order Møller-Plesset perturbation theory: The divide–expand–consolidate RI-MP2 model
The Journal of Chemical Physics·2016· 53 citedOpen Access
Ring Planarity Problem of 2-Oxazoline Revisited Using Microwave Spectroscopy and Quantum Chemical Calculations
The Journal of Physical Chemistry A·2015· 1 cited
Geometry of the magic number H<sup>+</sup>(H<sub>2</sub>O)<sub>21</sub>water cluster by proxy
Physical Chemistry Chemical Physics·2015· 12 cited
DALTON2015 { lsDalton Program Manual
2015
Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements
Physical Chemistry Chemical Physics·2015· 15 citedOpen Access
Charge-constrained auxiliary-density-matrix methods for the Hartree–Fock exchange contribution
The Journal of Chemical Physics·2014· 32 citedOpen Access
Étude de clusters d'eau par dynamique directe Born-Oppenheimer
HAL (Le Centre pour la Communication Scientifique Directe)·2014
The <scp>D</scp>alton quantum chemistry program system
Wiley Interdisciplinary Reviews Computational Molecular Science·2013· 1.5k citedOpen Access
Attractive electron–electron interactions within robust local fitting approximations
Journal of Computational Chemistry·2013· 90 citedOpen Access
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Frequent Co-authors

Trygve Helgaker(20), Thomas Kjærgaard(11), Branislav Jansı́k(10), Sonia Coriani(9), Thomas Bondo Pedersen(9), Poul Jørgensen(8), Kasper Kristensen(7), Jeppe Olsen(7), Paweł Sałek(7), Radovan Bast(6), Kenneth Ruud(6), Erik I. Tellgren(6), Jacob Kongsted(5), Jógvan Magnus Haugaard Olsen(5), Filip Pawłowski(5), Stinne Høst(5), Patrick Ettenhuber(4), Hans Jørgen Aa. Jensen(4), Andreas Krapp(4), Kurt V. Mikkelsen(4)