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Experimental and four-component relativistic DFT studies of tungsten carbonyl complexes 

Demissie, Taye Beyene; Kostenko, Nataliya; Komorovsky, Stanislav; Repisky, Michal; Isaksson, Johan; Bayer, Annette; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-07-24)
We present a theoretical and experimental study of the structure and nuclear magnetic resonance (NMR) parameters of the pentacarbonyltungsten complexes of η<sup>1</sup>-2-(trimethylstannyl)-4,5-dimethylphosphinine, η<sup>2</sup>-norbornene, and imidazolidine-2-thione. The three complexes have a pseudo-octahedral molecular structure with the six ligands bonded to the tungsten atom. The η<sup>1</sup ...
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Anomalous phosphorescence from an organometallic white-light phosphor 

Paul, Lopa; Chakrabarti, Swapan; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-09-25)
We report theoretical results on the possible violation of Kasha’s rule in the phosphorescence process of (acetylacetonato)bis(1-methyl-2-phenylimidazole)iridium(III), and show that the anomalous emission from both the T1 and T2 states is key to its white-light phosphorescence. This analysis is supported by the calculated Boltzmann-averaged phosphorescence lifetime of 2.21 μs, estimated including ...
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Interplay of twist angle and solvents with two-photon optical channel interference in aryl-substituted BODIPY dyes 

Alam, MD Mehboob; Misra, Ramprasad; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-10-11)
Channel interference plays a crucial role in understanding the physics behind multiphoton absorption processes. In this work, we study the role of channel interference and solvent effects on the two-photon absorption in aryl-substituted boron dipyrromethene (BODIPY) dyes, a class of intramolecular charge-transfer (ICT) molecules. For this purpose, we consider fourteen dyes of this class with various ...
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Origin of Dual-Peak Phosphorescence and Ultralong Lifetime of 4,6-Diethoxy-2-carbazolyl-1,3,5-triazine 

Paul, Lopa; Chakrabarti, Swapan; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-03-02)
Recently, ultralong phosphorescence lifetime has been observed in 4,6-diethoxy-2-carbazolyl-1,3,5-triazine, and H-aggregation induced stabilization of the T1 state was suggested as its source. The response theory calculations demonstrate that the Davydov stabilization of the T1 state of the dimer is marginal with respect to the monomer and the corresponding transition moments are virtually the same. ...
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Cryptophanes for Methane and Xenon Encapsulation: A Comparative Density Functional Theory Study of Binding Properties and NMR Chemical Shifts 

Demissie, Taye Beyene; Ruud, Kenneth; Hansen, Jørn H. (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-11-27)
The host-guest chemistry of cryptophanes is an active research area because of its applications in sensor design, targeting small molecules and atoms in environmental and medical sciences. As such, the computational prediction of binding energies and nuclear magnetic resonance (NMR) properties of different cryptophane complexes are of interest to both theoreticians and experimentalists ...
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Ab initio and relativistic DFT study of spin–rotation and NMR shielding constants in XF6 molecules, X = S, Se, Te, Mo, and W 

Ruud, Kenneth; Demissie, Taye Beyene; Jaszunski, Michal (Journal article; Tidsskriftartikkel; Peer reviewed, 2014)
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Open-Ended Recursive Calculation of Single Residues of Response Functions for Perturbation-Dependent Basis Sets 

Friese, Daniel Henrik; Ringholm, Magnus; Gao, Bin; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-09-09)
We present theory, implementation, and applications of a recursive scheme for the calculation of single residues of response functions that can treat perturbations that affect the basis set. This scheme enables the calculation of nonlinear light absorption properties to arbitrary order for other perturbations than an electric field. We apply this scheme for the first treatment of two-photon circular ...
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Absolute NMR shielding scales and nuclear spin–rotation constants in 175LuX and 197AuX (X= 19F, 35Cl, 79Br and 127I) 

Demissie, Taye Beyene; Jaszuński, Michal; Komorovsky, Stanislav; Repisky, Michal; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-10-28)
We present nuclear spin–rotation constants, absolute nuclear magnetic resonance (NMR) shielding constants, and shielding spans of all the nuclei in 175LuX and 197AuX (X = 19F, 35Cl, 79Br, 127I), calculated using coupled-cluster singles-and-doubles with a perturbative triples (CCSD(T)) correction theory, four-component relativistic density functional theory (relativistic DFT), and non-relativistic DFT. ...
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Shape-dependent electronic excitations in metallic chains 

Gao, Bin; Ruud, Kenneth; Luo, Yi (Journal article; Tidsskriftartikkel; Peer reviewed, 2014)
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Excitation Energies from Real-Time Propagation of the Four-Component Dirac–Kohn–Sham Equation 

Repisky, Michal; Konecny, Lukas; Kadek, Marius; Komorovsky, Stanislav; Malkina, Olga L.; Malkin, Vladimir G.; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-01-21)
We report the first implementation of real-time time-dependent density functional theory (RT-TDDFT) at the relativistic four-component level of theory. In contrast to the perturbative linear-response TDDFT approach (LR-TDDFT), the RT-TDDFT approach performs an explicit time propagation of the Dirac–Kohn–Sham density matrix, offering the possibility to simulate molecular spectroscopies involving ...
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Filter by Date Issued2020 - 2022 (11)2011 - 2019 (59)Filter by Document TypeJournal article (70)Peer reviewed (70)Tidsskriftartikkel (70)Filter by Author
Ruud, Kenneth (70)
Repisky, Michal (16)Komorovsky, Stanislav (15)Ringholm, Magnus (13)Demissie, Taye Beyene (10)Bast, Radovan (8)Kongsted, Jacob (8)Beerepoot, Maarten (7)Chakrabarti, Swapan (7)Alam, MD Mehboob (6)... View More
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UiT The Arctic University of Norway
The University Library
uit.no/ub - munin@ub.uit.no