Publications by authors named "Simen Reine"

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Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model.
Karen Oda Hjorth Minde Dundas, Maarten T P Beerepoot, Magnus Ringholm, Simen Reine, Radovan Bast

J Chem Theory Comput· June 2021

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Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems.
Jógvan Magnus Haugaard Olsen, Simen Reine, Olav Vahtras, Erik Kjellgren, Peter Reinholdt

J Chem Phys· June 2020

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On Resolution-of-the-Identity Electron Repulsion Integral Approximations and Variational Stability.
Lukas N Wirz, Simen S Reine, Thomas Bondo Pedersen

J Chem Theory Comput· October 2017

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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.
Elisa Rebolini, Róbert Izsák, Simen Sommerfelt Reine, Trygve Helgaker, Thomas Bondo Pedersen

J Chem Theory Comput· August 2016

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Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context.
Yang Min Wang, Christof Hättig, Simen Reine, Edward Valeev, Thomas Kjærgaard

J Chem Phys· May 2016

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Efficient linear-scaling second-order Møller-Plesset perturbation theory: The divide-expand-consolidate RI-MP2 model.
Pablo Baudin, Patrick Ettenhuber, Simen Reine, Kasper Kristensen, Thomas Kjærgaard

J Chem Phys· February 2016

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Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements.
Monica Bugeanu, Roberto Di Remigio, Krzysztof Mozgawa, Simen Sommerfelt Reine, Helmut Harbrecht

Phys Chem Chem Phys· December 2015

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Ring planarity problem of 2-oxazoline revisited using microwave spectroscopy and quantum chemical calculations.
Svein Samdal, Harald Møllendal, Simen Reine, Jean-Claude Guillemin

J Phys Chem A· May 2015

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Geometry of the magic number H(+)(H2O)21 water cluster by proxy.
Mauritz Johan Ryding, Róbert Izsák, Patrick Merlot, Simen Reine, Trygve Helgaker

Phys Chem Chem Phys· February 2015

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Charge-constrained auxiliary-density-matrix methods for the Hartree-Fock exchange contribution.
Patrick Merlot, Róbert Izsák, Alex Borgoo, Thomas Kjærgaard, Trygve Helgaker, Simen Reine

J Chem Phys· September 2014

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The Dalton quantum chemistry program system.
Kestutis Aidas, Celestino Angeli, Keld L Bak, Vebjørn Bakken, Radovan Bast, Simen Reine

Wiley Interdiscip Rev Comput Mol Sci· May 2014

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Attractive electron-electron interactions within robust local fitting approximations.
Patrick Merlot, Thomas Kjærgaard, Trygve Helgaker, Roland Lindh, Francesco Aquilante, Simen Reine

J Comput Chem· June 2013

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Insights into the dynamics of evaporation and proton migration in protonated water clusters from large-scale Born-Oppenheimer direct dynamics.
Vladimir V Rybkin, Anton O Simakov, Vebjørn Bakken, Simen Reine, Thomas Kjaergaard

J Comput Chem· March 2013

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MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme.
Kasper Kristensen, Ida-Marie Høyvik, Branislav Jansik, Poul Jørgensen, Thomas Kjærgaard, Simen Reine

Phys Chem Chem Phys· December 2012

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Molecular gradient for second-order Møller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme.
Kasper Kristensen, Poul Jørgensen, Branislav Jansík, Thomas Kjærgaard, Simen Reine

J Chem Phys· September 2012

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Analytical GIAO and hybrid-basis integral derivatives: application to geometry optimization of molecules in strong magnetic fields.
Erik I Tellgren, Simen S Reine, Trygve Helgaker

Phys Chem Chem Phys· July 2012

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An efficient density-functional-theory force evaluation for large molecular systems.
Simen Reine, Andreas Krapp, Maria Francesca Iozzi, Vebjørn Bakken, Trygve Helgaker

J Chem Phys· July 2010

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A ground-state-directed optimization scheme for the Kohn-Sham energy.
Stinne Høst, Branislav Jansík, Jeppe Olsen, Poul Jørgensen, Simen Reine

Phys Chem Chem Phys· September 2008

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Variational and robust density fitting of four-center two-electron integrals in local metrics.
Simen Reine, Erik Tellgren, Andreas Krapp, Thomas Kjaergaard, Trygve Helgaker

J Chem Phys· September 2008

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A unified scheme for the calculation of differentiated and undifferentiated molecular integrals over solid-harmonic Gaussians.
Simen Reine, Erik Tellgren, Trygve Helgaker

Phys Chem Chem Phys· September 2007

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Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory.
Sonia Coriani, Stinne Høst, Branislav Jansík, Lea Thøgersen, Jeppe Olsen, Simen Reine

J Chem Phys· April 2007

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Linear-scaling implementation of molecular electronic self-consistent field theory.
Paweł Sałek, Stinne Høst, Lea Thøgersen, Poul Jørgensen, Pekka Manninen, Simen Reine

J Chem Phys· March 2007

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