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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Articles
46
Citations
319
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Recent Articles
1.
Fabbro G, Pototschnig J, Saue T
J Phys Chem A
. 2025 Jan;
129(4):1006-1025.
PMID: 39823564
In this work, we reexamine the Dailey-Townes model by systematically investigating the electric field gradient (EFG) in various chlorine compounds, dihalogens, and the uranyl ion (). Through the use of...
2.
van Horn M, List N, Saue T
J Chem Phys
. 2023 May;
158(18).
PMID: 37154286
In the simulation of x-ray absorption spectroscopy, the validity of the electric-dipole approximation comes into question. Three different schemes exist to go beyond this approximation: the first scheme is based...
3.
Sunaga A, Salman M, Saue T
J Chem Phys
. 2022 Nov;
157(16):164101.
PMID: 36319409
We report the implementation of effective quantum electrodynamics (QED) potentials for all-electron four-component relativistic molecular calculations using the DIRAC code. The potentials are also available for two-component calculations, being properly...
4.
Knecht S, Repisky M, Jensen H, Saue T
J Chem Phys
. 2022 Sep;
157(11):114106.
PMID: 36137811
Based on self-consistent field (SCF) atomic mean-field (amf) quantities, we present two simple yet computationally efficient and numerically accurate matrix-algebraic approaches to correct both scalar-relativistic and spin-orbit two-electron picture-change effects...
5.
van Horn M, Saue T, List N
J Chem Phys
. 2022 Feb;
156(5):054113.
PMID: 35135283
We present a formulation and implementation of anisotropic and isotropic electronic circular dichroism (ECD) using the full semi-classical light-matter interaction operator within a four-component relativistic framework. Our treatment uniquely accounts...
6.
Sorbelli D, Belanzoni P, Saue T, Belpassi L
Phys Chem Chem Phys
. 2020 Nov;
22(46):26742-26752.
PMID: 33205798
Photoelectron spectroscopy (PES) is a well-known technique which provides unique information about the electronic structure of anionic and neutral species of simple molecules containing heavy elements; however, the detailed interpretation...
7.
Saue T, Bast R, Pereira Gomes A, Jensen H, Visscher L, Aucar I, et al.
J Chem Phys
. 2020 Jun;
152(20):204104.
PMID: 32486677
DIRAC is a freely distributed general-purpose program system for one-, two-, and four-component relativistic molecular calculations at the level of Hartree-Fock, Kohn-Sham (including range-separated theory), multiconfigurational self-consistent-field, multireference configuration interaction,...
8.
List N, Melin T, van Horn M, Saue T
J Chem Phys
. 2020 May;
152(18):184110.
PMID: 32414251
We present three schemes to go beyond the electric-dipole approximation in x-ray absorption spectroscopy calculations within a four-component relativistic framework. The first is based on the full semi-classical light-matter interaction...
9.
Shee A, Saue T, Visscher L, Pereira Gomes A
J Chem Phys
. 2018 Nov;
149(17):174113.
PMID: 30409011
We report in this paper an implementation of a 4-component relativistic Hamiltonian based Equation-of-Motion Coupled-Cluster with singles and doubles (EOM-CCSD) theory for the calculation of ionization potential, electron affinity, and...
10.
Knecht S, Jensen H, Saue T
Nat Chem
. 2018 Oct;
11(1):40-44.
PMID: 30374039
Understanding the bonding, reactivity and electronic structure of actinides is lagging behind that of the rest of the periodic table. This can be partly explained by the challenges that one...