Publications by authors named "Radovan Bast"

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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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Spatial Contributions to Nuclear Magnetic Shieldings.
Rahul Kumar Jinger, Heike Fliegl, Radovan Bast, Maria Dimitrova, Susi Lehtola

J Phys Chem A· March 2021

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Simulating crude oil exposure, uptake and effects in North Atlantic Calanus finmarchicus populations.
Ole Jacob Broch, Raymond Nepstad, Ingrid Ellingsen, Radovan Bast, Geir Morten Skeie

Mar Environ Res· December 2020

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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, Radovan Bast

J Chem Phys· June 2020

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The DIRAC code for relativistic molecular calculations.
Trond Saue, Radovan Bast, André Severo Pereira Gomes, Hans Jørgen Aa Jensen, Lucas Visscher

J Chem Phys· May 2020

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An oxorhenium complex bearing a chiral cyclohexane-1-olato-2-thiolato ligand: Synthesis, stereochemistry, and theoretical study of parity violation vibrational frequency shifts.
Nidal Saleh, Radovan Bast, Nicolas Vanthuyne, Christian Roussel, Trond Saue

Chirality· February 2018

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Assessing impacts of simulated oil spills on the Northeast Arctic cod fishery.
JoLynn Carroll, Frode Vikebø, Daniel Howell, Ole Jacob Broch, Raymond Nepstad, Radovan Bast

Mar Pollut Bull· January 2018

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Relativistic Polarizable Embedding.
Erik Donovan Hedegård, Radovan Bast, Jacob Kongsted, Jógvan Magnus Haugaard Olsen, Hans Jørgen Aagaard Jensen

J Chem Theory Comput· June 2017

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On the calculation of second-order magnetic properties using subsystem approaches in a relativistic framework.
Małgorzata Olejniczak, Radovan Bast, André Severo Pereira Gomes

Phys Chem Chem Phys· March 2017

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Four-component relativistic calculations in solution with the polarizable continuum model of solvation: theory, implementation, and application to the group 16 dihydrides H2X (X = O, S, Se, Te, Po).
Roberto Di Remigio, Radovan Bast, Luca Frediani, Trond Saue

J Phys Chem A· May 2015

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Five-Photon Absorption and Selective Enhancement of Multiphoton Absorption Processes.
Daniel H Friese, Radovan Bast, Kenneth Ruud

ACS Photonics· May 2015

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Analytic calculations of hyper-Raman spectra from density functional theory hyperpolarizability gradients.
Magnus Ringholm, Radovan Bast, Luca Oggioni, Ulf Ekström, Kenneth Ruud

J Chem Phys· October 2014

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

Wiley Interdiscip Rev Comput Mol Sci· May 2014

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Analytic density functional theory calculations of pure vibrational hyperpolarizabilities: the first dipole hyperpolarizability of retinal and related molecules.
Bin Gao, Magnus Ringholm, Radovan Bast, Kenneth Ruud, Andreas J Thorvaldsen

J Phys Chem A· January 2014

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Analytic cubic and quartic force fields using density-functional theory.
Magnus Ringholm, Dan Jonsson, Radovan Bast, Bin Gao, Andreas J Thorvaldsen

J Chem Phys· January 2014

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All-Metal Aromaticity: Revisiting the Ring Current Model among Transition Metal Clusters.
Zahra Badri, Shubhrodeep Pathak, Heike Fliegl, Parviz Rashidi-Ranjbar, Radovan Bast

J Chem Theory Comput· November 2013

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A chiral rhenium complex with predicted high parity violation effects: synthesis, stereochemical characterization by VCD spectroscopy and quantum chemical calculations.
Nidal Saleh, Samia Zrig, Thierry Roisnel, Laure Guy, Radovan Bast

Phys Chem Chem Phys· July 2013

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Multiconfigurational Self-Consistent Field Calculations of the Magnetically Induced Current Density Using Gauge-Including Atomic Orbitals.
Shubhrodeep Pathak, Radovan Bast, Kenneth Ruud

J Chem Theory Comput· May 2013

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Charge-transfer excitations in uranyl tetrachloride ([UO2Cl4]2-): how reliable are electronic spectra from relativistic time-dependent density functional theory?
Paweł Tecmer, Radovan Bast, Kenneth Ruud, Lucas Visscher

J Phys Chem A· July 2012

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A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis.
Małgorzata Olejniczak, Radovan Bast, Trond Saue, Magdalena Pecul

J Chem Phys· January 2012

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4-Component relativistic magnetically induced current density using London atomic orbitals.
David Sulzer, Małgorzata Olejniczak, Radovan Bast, Trond Saue

Phys Chem Chem Phys· December 2011

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The first and second static electronic hyperpolarizabilities of zigzag boron nitride nanotubes. An ab initio approach through the coupled perturbed Kohn-Sham scheme.
Roberto Orlando, Radovan Bast, Kenneth Ruud, Ulf Ekström, Matteo Ferrabone

J Phys Chem A· November 2011

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Probing the aromaticity of the [(H(t)Ac)3(μ2-H)6], [(H(t)Th)3(μ2-H)6],(+), and [(H(t)Pa)3(μ2-H)6] clusters.
Rodrigo Ramírez-Tagle, Leonor Alvarado-Soto, Ramiro Arratia-Perez, Radovan Bast, Luis Alvarez-Thon

J Chem Phys· September 2011

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The ab initio calculation of molecular electric, magnetic and geometric properties.
Radovan Bast, Ulf Ekström, Bin Gao, Trygve Helgaker, Kenneth Ruud

Phys Chem Chem Phys· February 2011

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Analysis of parity violation in chiral molecules.
Radovan Bast, Anton Koers, André Severo Pereira Gomes, Miroslav Iliaš, Lucas Visscher

Phys Chem Chem Phys· January 2011

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