Authors: Tutkowski, Brandon, Kerdphon, Sutthichat, Limé, Elaine, Helquist, Paul, Andersson, Pher G., Wiest, Olaf, Norrby, Per-Ola
Subject Terms: imine hydrogenation, iridium, phosphine-oxazoline, mechanistic studies, stereoselectivity, density functional theory, Chemical Sciences, Kemi
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Relation: ACS Catalysis, 2155-5435, 2018, 8:1, s. 615-623; orcid:0000-0002-1383-8246; http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-152567; ISI:000419751100063
Authors: Sterling, Cody M.
Subject Terms: Solar cells, perovskites, computational chemistry, simulations, electronic structure, density functional theory, X-ray spectroscopy, Atom and Molecular Physics and Optics, Atom- och molekylfysik och optik
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Relation: orcid:0000-0001-9518-9405; http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-211949; urn:isbn:978-91-8014-114-7; urn:isbn:978-91-8014-115-4
Availability: http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-211949
Authors: Erbing, Axel
Subject Terms: Solar cells, computational physics, density functional theory, electronic structure, molecular dynamics, Solceller, beräkningsfysik, täthetsfunktionalteori, elektronstruktur, molekyldynamik, Atom and Molecular Physics and Optics, Atom- och molekylfysik och optik
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Relation: http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-202839; urn:isbn:978-91-7911-818-1; urn:isbn:978-91-7911-819-8
Availability: http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-202839
Authors: Pauze, Martin
Subject Terms: C-H Activation, Quaternary Quinolinium, Organocatalyst, Transition Metal Catalyst, Umpolung Strategy, Multi-step Reactions, Mechanistic Investigation, Density Functional Theory, Organic Chemistry, Organisk kemi
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Relation: http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-195122; urn:isbn:978-91-7911-544-9; urn:isbn:978-91-7911-545-6
Availability: http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-195122
Subject Terms: homogeneous catalysis, density functional theory, intradiol, extradiol, dioxy- genase, non-heme iron, biomimetic, oxo-radical, Natural Sciences, Naturvetenskap
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Relation: Journal of Physical Chemistry B, 1520-6106, 2010, 114:17, s. 5878-5885; orcid:0000-0003-0702-7831; orcid:0000-0001-7787-1881; http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-30776; ISI:000277053900033
Authors: Norell, Jesper
Subject Terms: time-resolved x-ray spectroscopy, quantum chemistry, electronic structure, multi-configurational self-consistent field, density functional theory, molecular dynamics, Born-Oppenheimer dynamics, non-adiabatic dynamics, proton-transfer, charge-transfer, solvatization, Dyson orbital, Atom and Molecular Physics and Optics, Atom- och molekylfysik och optik
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Relation: orcid:0000-0003-1058-2588; http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-179758; urn:isbn:978-91-7911-052-9; urn:isbn:978-91-7911-053-6
Availability: http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-179758
Authors: Zhovtobriukh, Iurii
Subject Terms: water, x-ray absorption, non-resonant x-ray emission, damped linear response theory, time-dependent density functional theory, semi-classical approximation to Kramers-Heisenberg formula, Reverse Monte-Carlo, Chemical Sciences, Kemi, Physical Sciences, Fysik
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Relation: http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-167432; urn:isbn:978-91-7797-672-1; urn:isbn:978-91-7797-673-8
Availability: http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-167432
Authors: Liu, Chang
Subject Terms: Carbon dioxide reduction, Subsurface oxygen, X-ray spectroscopy, Density functional theory, CO desorption, Atom and Molecular Physics and Optics, Atom- och molekylfysik och optik
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Relation: orcid:0000-0002-0123-631X; http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-174700; urn:isbn:978-91-7797-863-3; urn:isbn:978-91-7797-864-0
Availability: http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-174700
Authors: Reitti, Marcus
Subject Terms: diaryliodonium salt, hypervalent iodine, density functional theory, aryne, phenol, nitroarene, Organic Chemistry, Organisk kemi
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Relation: http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-162326; urn:isbn:978-91-7797-398-0; urn:isbn:978-91-7797-399-7
Availability: http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-162326
Authors: Ertan, Emelie
Subject Terms: quantum chemistry, X-ray spectroscopy, RASSCF, density functional theory, ultrafast nuclear dynamics, Atom and Molecular Physics and Optics, Atom- och molekylfysik och optik
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Relation: orcid:0000-0002-4603-2097; http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-154057; urn:isbn:978-91-7797-173-3; urn:isbn:978-91-7797-174-0
Availability: http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-154057
Authors: Manta, Bianca
Subject Terms: density functional theory, B3LYP, enzyme, cluster approach, mechanism, zinc, manganese, cytosine deaminase, ω-transaminase, dinitrogenase reductase-activating glycohydrolase, dual substrate recognition, Organic Chemistry, Organisk kemi
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Relation: http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-141321; urn:isbn:978-91-7649-764-7; urn:isbn:978-91-7649-765-4
Availability: http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-141321
Authors: Daver, Henrik
Subject Terms: density functional theory, catalysis, phosphoester hydrolysis, transesterification, supramolecular chemistry, inclusion complex, host-guest chemistry, cycloaddition, Organic Chemistry, Organisk kemi
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Relation: orcid:0000-0001-7803-5033; http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-148259; urn:isbn:978-91-7797-016-3; urn:isbn:978-91-7797-017-0
Availability: http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-148259
Authors: Gatchell, Michael
Subject Terms: PAHs, Fullernes, Reactions, Clusters, Interstellar Medium, Fragmentation, Non-Statistical Fragmentation, Collisions, Experiments, Molecular Dynamics, Density Functional Theory, Atom and Molecular Physics and Optics, Atom- och molekylfysik och optik
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Relation: orcid:0000-0003-1028-7976; http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-129523; urn:isbn:978-91-7649-436-3
Availability: http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-129523
Authors: Lind, Maria E. S.
Subject Terms: biocatalysis, enantioselectivity, density functional theory, B3LYP, enzyme, hydrolysis, decarboxylation, Organic Chemistry, Organisk kemi
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Relation: http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-116694; urn:isbn:978-91-7649-181-2
Availability: http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-116694
Authors: Wåhlin, Pernilla
Subject Terms: Actinide, Quantum chemistry, Wave function, Density functional theory, Solvent models, Water exchange, Molecular configurations, Multi-reference density functional method
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Relation: http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-54848; urn:isbn:978-91-7447-232-5
Availability: http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-54848
Authors: Noack, Holger
Subject Terms: biomimetic, iron, density functional theory, intradiol, chlorination, adpic acid, diamond core, reactivity, Inorganic Chemistry, Oorganisk kemi, Theoretical Chemistry, Teoretisk kemi
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Relation: http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-38197; urn:isbn:978–91–7447–013–0
Availability: http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-38197
Authors: Liao, Rongzhen
Subject Terms: cluster approach, density functional theory, B3LYP, enzyme, mechanism, dinuclear, trinuclear, zinc, tungsten, hydrolysis, decarboxylation, formaldehyde oxidation, hydration, methyl transfer, Theoretical Chemistry, Teoretisk kemi
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Relation: orcid:0000-0002-8989-6928; http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-43026; urn:isbn:978-91-7447-129-8
Availability: http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-43026
Authors: Georgiev, Valentin
Subject Terms: catalysis, density functional theory, extradiol, intradiol, dioxygenases, oxygen, biomimetic complexes, heme, spin transition, adipic acid, Atom and Molecular Physics and Optics, Atom- och molekylfysik och optik
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Relation: http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-30706; urn:isbn:978-91-7155-965-4
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Authors: Schiros, Theanne
Subject Terms: water, hydroxyl, metal, surfaces, x-ray spectroscopy, density functional theory, bonding, fuel cell
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Relation: http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-7435; urn:isbn:978-91-7155-607-3
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Authors: Pelmenschikov, Vladimir
Subject Terms: density functional theory, enzyme catalysis, radical chemistry, zinc-containing peptidase, methyl-coenzyme M reductase, ribonucleotide reductase, superoxide dismutase, Quantum chemistry, Kvantkemi
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Relation: http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-513; urn:isbn:91-7155-018-6
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