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T

Trond Saue

laboratoire de chimie et physique quantique

45H指数
181论文数
8.2K被引数
收录论文 49
发表时间
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Generating Coupled Cluster Code for Modern Distributed-Memory Tensor Software为现代分布式内存张量软件生成耦合簇代码
errJournal of Chemical Theory and Computation
IF5.5
err2025-07-18
err0
errOAAI
errJan Brandejs; Johann Pototschnig; Trond Saue
err分享
err收藏
Highly Accurate Expectation Values Using High-Order Relativistic Coupled Cluster Theory利用高阶相对论耦合簇理论计算高精度期望值
errThe Journal of Physical Chemistry A
IF0
err2025-07-11
err0
PREAI
errGabriele Fabbro; Jan Brandejs; Trond Saue
err分享
err收藏
Beyond the Dailey-Townes Model: Chemical Information from the Electric Field Gradient超越Dailey-Townes模型：电场梯度中的化学信息
errJOURNAL OF PHYSICAL CHEMISTRY A
IF2.8
err2025-01-17
err0
errOAAI
errFabbro, Gabriele; Pototschnig, Johann; Saue, Trond
err分享
err收藏
Transition moments beyond the electric-dipole approximation: Visualization and basis set requirements
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-05-08
err1
PREAI
errvan Horn, Martin; List, Nanna Holmgaard; Saue, Trond
err分享
err收藏
4-component relativistic Hamiltonian with effective QED potentials for molecular calculations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2022-10-24
err23
errOAAI
errSunaga, Ayaki; Salman, Maen; Saue, Trond
err分享
err收藏
Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2022-09-19
err26
errOAAI
errKnecht, Stefan; Repisky, Michal; Jensen, Hans Jorgen Aagaard; Saue, Trond
err分享
err收藏
Probing chirality across the electromagnetic spectrum with the full semi-classical light-matter interaction
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2022-02-03
err6
errOAAI
errvan Horn, Martin; Saue, Trond; List, Nanna Holmgaard
err分享
err收藏
The DIRAC code for relativistic molecular calculations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-05-26
err252
errOAAI
errSaue, Trond; Bast, Radovan; Gomes, Andre Severo Pereira; Jensen, Hans Jorgen Aa; Visscher, Lucas; Aucar, Ignacio Agustin; Di Remigio, Roberto; Dyall, Kenneth G.; Eliav, Ephraim; Fasshauer, Elke; Fleig, Timo; Halbert, Loic; Hedegard, Erik Donovan; Helmich-Paris, Benjamin; Ilias, Miroslav; Jacob, Christoph R.; Knecht, Stefan; Laerdahl, Jon K.; Vidal, Marta L.; Nayak, Malaya K.; Olejniczak, Malgorzata; Olsen, Jogvan Magnus Haugaard; Pernpointner, Markus; Senjean, Bruno; Shee, Avijit; Sunaga, Ayaki; van Stralen, Joost N. P.
err分享
err收藏
Beyond the electric-dipole approximation in simulations of x-ray absorption spectroscopy: Lessons from relativistic theory
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-05-14
err18
errOAAI
errList, Nanna Holmgaard; Melin, Timothe Romain Leo; van Horn, Martin; Saue, Trond
err分享
err收藏
Equation-of-motion coupled-cluster theory based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian. Energies for single electron detachment, attachment, and electronically excited states
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2018-11-07
err70
errOAAI
errShee, Avijit; Saue, Trond; Visscher, Lucas; Gomes, Andre Severo Pereira
err分享
err收藏
Relativistic quantum chemical calculations show that the uranium molecule U2 has a quadruple bond
errNATURE CHEMISTRY
IF20.2
err2018-10-29
err86
errOAAI
errKnecht, Stefan; Jensen, Hans Jorgen Aa.; Saue, Trond
err分享
err收藏
Analytic one-electron properties at the 4-component relativistic coupled cluster level with inclusion of spin-orbit coupling
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2016-11-10
err54
errOAAI
errShee, Avijit; Visscher, Lucas; Saue, Trond
err分享
err收藏
Electron correlation within the relativistic no-pair approximation
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2016-08-16
err47
errOAAI
errAlmoukhalalati, Adel; Knecht, Stefan; Jensen, Hans Jorgen Aa; Dyall, Kenneth G.; Saue, Trond
err分享
err收藏
Four-Component Damped Density Functional Response Theory Study of UV/Vis Absorption Spectra and Phosphorescence Parameters of Group 12 Metal-Substituted Porphyrins
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2016-04-06
err9
PREAI
errFransson, Thomas; Saue, Trond; Norman, Patrick
err分享
err收藏
Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2015-06-29
err50
errOAAI
errList, Nanna Holmgaard; Kauczor, Joanna; Saue, Trond; Jensen, Hans Jorgen Aagaard; Norman, Patrick
err分享
err收藏
The Dalton quantum chemistry program system
errWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
err2013-09-23
err1.4K
errOAAI
errAidas, Kestutis; Angeli, Celestino; Bak, Keld L.; Bakken, Vebjorn; Bast, Radovan; Boman, Linus; Christiansen, Ove; Cimiraglia, Renzo; Coriani, Sonia; Dahle, Pal; Dalskov, Erik K.; Ekstrom, Ulf; Enevoldsen, Thomas; Eriksen, Janus J.; Ettenhuber, Patrick; Fernandez, Berta; Ferrighi, Lara; Fliegl, Heike; Frediani, Luca; Hald, Kasper; Halkier, Asger; Hattig, Christof; Heiberg, Hanne; Helgaker, Trygve; Hennum, Alf Christian; Hettema, Hinne; Hjertenaes, Eirik; Host, Stinne; Hoyvik, Ida-Marie; Iozzi, Maria Francesca; Jansik, Branislav; Jensen, Hans Jorgen Aa.; Jonsson, Dan; Jorgensen, Poul; Kauczor, Joanna; Kirpekar, Sheela; Kjrgaard, Thomas; Klopper, Wim; Knecht, Stefan; Kobayashi, Rika; Koch, Henrik; Kongsted, Jacob; Krapp, Andreas; Kristensen, Kasper; Ligabue, Andrea; Lutnaes, Ola B.; Melo, Juan I.; Mikkelsen, Kurt V.; Myhre, Rolf H.; Neiss, Christian; Nielsen, Christian B.; Norman, Patrick; Olsen, Jeppe; Olsen, Jogvan Magnus H.; Osted, Anders; Packer, Martin J.; Pawlowski, Filip; Pedersen, Thomas B.; Provasi, Patricio F.; Reine, Simen; Rinkevicius, Zilvinas; Ruden, Torgeir A.; Ruud, Kenneth; Rybkin, Vladimir V.; Salek, Pawel; Samson, Claire C. M.; de Meras, Alfredo Sanchez; Saue, Trond; Sauer, Stephan P. A.; Schimmelpfennig, Bernd; Sneskov, Kristian; Steindal, Arnfinn H.; Sylvester-Hvid, Kristian O.; Taylor, Peter R.; Teale, Andrew M.; Tellgren, Erik I.; Tew, David P.; Thorvaldsen, Andreas J.; Thogersen, Lea; Vahtras, Olav; Watson, Mark A.; Wilson, David J. D.; Ziolkowski, Marcin; Agren, Hans
err分享
err收藏
A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis (vol 136, 014108, 2012)
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2012-06-21
err6
errOAAI
errOlejniczak, Malgorzata; Bast, Radovan; Saue, Trond; Pecul, Magdalena
err分享
err收藏
A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2012-01-04
err79
errOAAI
errOlejniczak, Malgorzata; Bast, Radovan; Saue, Trond; Pecul, Magdalena
err分享
err收藏
Zero field splitting of the chalcogen diatomics using relativistic correlated wave-function methods
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2011-09-19
err32
errOAAI
errRota, J. -B.; Knecht, S.; Fleig, T.; Ganyushin, D.; Saue, T.; Neese, F.; Bolvin, H.
err分享
err收藏
The electronic structure of the triiodide ion from relativistic correlated calculations: A comparison of different methodologies
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2010-08-12
err30
errOAAI
errGomes, Andre Severo Pereira; Visscher, Lucas; Bolvin, Helene; Saue, Trond; Knecht, Stefan; Fleig, Timo; Eliav, Ephraim
err分享
err收藏

研究方向

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