Trond Saue
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Explore the profile of Trond Saue including associated specialties, affiliations and a list of published articles.
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46
Citations
319
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Recent Articles
11.
Saleh N, Bast R, Vanthuyne N, Roussel C, Saue T, Darquie B, et al.
Chirality
. 2017 Nov;
30(2):147-156.
PMID: 29139574
In our effort towards measuring the parity violation energy difference between two enantiomers, a simple chiral oxorhenium complex 5 bearing enantiopure 2-mercaptocyclohexan-1-ol has been prepared as a potential candidate species....
12.
Shee A, Visscher L, Saue T
J Chem Phys
. 2016 Nov;
145(18):184107.
PMID: 27846675
We present a formulation and implementation of the calculation of (orbital-unrelaxed) expectation values at the 4-component relativistic coupled cluster level with spin-orbit coupling included from the start. The Lagrangian-based analytical...
13.
Almoukhalalati A, Knecht S, Jensen H, Dyall K, Saue T
J Chem Phys
. 2016 Aug;
145(7):074104.
PMID: 27544084
This paper addresses the definition of correlation energy within 4-component relativistic atomic and molecular calculations. In the nonrelativistic domain the correlation energy is defined as the difference between the exact...
14.
Almoukhalalati A, Shee A, Saue T
Phys Chem Chem Phys
. 2016 May;
18(22):15406-17.
PMID: 27215395
We present a theoretical study of nuclear volume in the rovibrational spectra of diatomic molecules which is an extension of a previous study restricted to rotational spectra [Chem. Phys., 2012,...
15.
Fransson T, Saue T, Norman P
J Chem Theory Comput
. 2016 Mar;
12(5):2324-34.
PMID: 26977532
The influences of group 12 (Zn, Cd, Hg) metal-substitution on the valence spectra and phosphorescence parameters of porphyrins (P) have been investigated in a relativistic setting. In order to obtain...
16.
South C, Shee A, Mukherjee D, Wilson A, Saue T
Phys Chem Chem Phys
. 2016 Feb;
18(31):21010-23.
PMID: 26878601
We present a 4-component relativistic study of uranium 2p3/2 ionization and excitation in the isoelectronic series UO2(2+), OUN(+) and UN2. We calculate ionization energies by ΔSCF at the Hartree-Fock (HF)...
17.
List N, Kauczor J, Saue T, Jensen H, Norman P
J Chem Phys
. 2015 Jul;
142(24):244111.
PMID: 26133414
We present a formulation of molecular response theory for the description of a quantum mechanical molecular system in the presence of a weak, monochromatic, linearly polarized electromagnetic field without introducing...
18.
Shee A, Knecht S, Saue T
Phys Chem Chem Phys
. 2015 Apr;
17(16):10978-86.
PMID: 25825068
Spectroscopic constants for the homonuclear dimers of the very heavy rare gases radon (Rn) and eka-radon (Uuo) are reported. A computational protocol using the eXact 2-Component molecular-mean field Hamiltonian has...
19.
Di Remigio R, Bast R, Frediani L, Saue T
J Phys Chem A
. 2014 Nov;
119(21):5061-77.
PMID: 25412410
We present a formulation of four-component relativistic self-consistent field (SCF) theory for a molecular solute described within the framework of the polarizable continuum model (PCM) for solvation. The linear response...
20.
Aidas K, Angeli C, Bak K, Bakken V, Bast R, Boman L, et al.
Wiley Interdiscip Rev Comput Mol Sci
. 2014 Oct;
4(3):269-284.
PMID: 25309629
Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, Møller-Plesset, configuration-interaction, and coupled-cluster levels of theory. Apart from the...