نتائج البحث - "Teoretisk kemi"

1

Excited-state dynamics of 4-hydroxyisoindoline-1,3-dione and its derivative as fluorescent probes

المؤلفون: Zhao, Li, Jiang, Simin, He, Yanmei, Wu, Luling, James, Tony D, Chen, Junsheng

المصدر: Physical chemistry chemical physics : PCCP NanoLund: Centre for Nanoscience. 26(17):13506-13514

مصطلحات موضوعية: Naturvetenskap, Kemi, Teoretisk kemi, Natural Sciences, Chemical Sciences, Theoretical Chemistry

URL الوصول: https://lup.lub.lu.se/record/deb8eba0-c1b5-4464-b79e-9dd66ea6382b
http://dx.doi.org/10.1039/d3cp05777a

2

Scalar Relativistic All-Electron and Pseudopotential Ab Initio Study of a Minimal Nitrogenase [Fe(SH)4H]− Model Employing Coupled-Cluster and Auxiliary-Field Quantum Monte Carlo Many-Body Methods

المؤلفون: Vysotskiy, Victor P., Filippi, Claudia, Ryde, Ulf

المصدر: Journal of Physical Chemistry A eSSENCE: The e-Science Collaboration. 128(7):1358-1374

مصطلحات موضوعية: Naturvetenskap, Kemi, Teoretisk kemi, Natural Sciences, Chemical Sciences, Theoretical Chemistry

URL الوصول: https://lup.lub.lu.se/record/09be58a4-cb95-429d-a4b2-353a0a9c23b2
http://dx.doi.org/10.1021/acs.jpca.3c05808

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3

Nonadiabatic Charge Transfer within Photoexcited Nickel Porphyrins

المصدر: Journal of Physical Chemistry Letters NanoLund: Centre for Nanoscience. 15(13):3627-3638

مصطلحات موضوعية: Naturvetenskap, Kemi, Teoretisk kemi, Natural Sciences, Chemical Sciences, Theoretical Chemistry, Fysik, Atom- och molekylfysik och optik, Physical Sciences, Atom and Molecular Physics and Optics

URL الوصول: https://lup.lub.lu.se/record/7083623d-50f7-43d7-adc7-05437bc74811
http://dx.doi.org/10.1021/acs.jpclett.4c00375

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4

How Rigidity and Conjugation of Bidentate Ligands Affect the Geometry and Photophysics of Iron N-Heterocyclic Complexes : A Comparative Study

المؤلفون: Prakash, Om, Chábera, Pavel, Kaul, Nidhi, Hlynsson, Valtýr F., Rosemann, Nils W., Losada, Iria Bolaño, Hoang Hai, Yen Tran, Huang, Ping, Bendix, Jesper, Ericsson, Tore, Häggström, Lennart, Gupta, Arvind Kumar, Strand, Daniel, Yartsev, Arkady, Lomoth, Reiner, Persson, Petter, Wärnmark, Kenneth

المصدر: Inorganic Chemistry NanoLund: Centre for Nanoscience eSSENCE: The e-Science Collaboration. 63(10):4461-4473

مصطلحات موضوعية: Naturvetenskap, Kemi, Teoretisk kemi, Natural Sciences, Chemical Sciences, Theoretical Chemistry, Fysikalisk kemi, Physical Chemistry, Organisk kemi, Organic Chemistry

URL الوصول: https://lup.lub.lu.se/record/b46c296e-bd62-4d8e-9794-d4a07c35d0c0
http://dx.doi.org/10.1021/acs.inorgchem.3c03972

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5

H2 formation from the E2–E4 states of nitrogenase

المؤلفون: Jiang, Hao, Ryde, Ulf

المصدر: Physical Chemistry Chemical Physics eSSENCE: The e-Science Collaboration. 26(2):1364-1375

مصطلحات موضوعية: Naturvetenskap, Kemi, Teoretisk kemi, Natural Sciences, Chemical Sciences, Theoretical Chemistry

URL الوصول: https://lup.lub.lu.se/record/85a48699-424a-45ca-a260-9336db13fcf2
http://dx.doi.org/10.1039/D3CP05181A

6

Protonation of Homocitrate and the E1 State of Fe-Nitrogenase Studied by QM/MM Calculations

المؤلفون: Jiang, Hao, Lundgren, Kristoffer j. m., Ryde, Ulf

المصدر: Inorganic Chemistry eSSENCE: The e-Science Collaboration. 62(48):19433-19445

مصطلحات موضوعية: Naturvetenskap, Kemi, Teoretisk kemi, Natural Sciences, Chemical Sciences, Theoretical Chemistry, Oorganisk kemi, Inorganic Chemistry

URL الوصول: https://lup.lub.lu.se/record/0d71f111-d968-4913-9160-e10f6d863f3d
http://dx.doi.org/10.1021/acs.inorgchem.3c02329

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7

Multiconfigurational Pair-Density Functional Theory Is More Complex than You May Think

المؤلفون: Rodrigues, Gabriel L.S., Scott, Mikael, Delcey, Mickael G.

المصدر: Journal of Physical Chemistry A. 127(44):9381-9388

مصطلحات موضوعية: Naturvetenskap, Kemi, Teoretisk kemi, Natural Sciences, Chemical Sciences, Theoretical Chemistry

URL الوصول: https://lup.lub.lu.se/record/42e3b731-5b22-488a-8241-879475f91b33
http://dx.doi.org/10.1021/acs.jpca.3c05663

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8

Ligand-centered to metal-centered activation of a Rh(iii) photosensitizer revealed by ab initio molecular dynamics simulations

المؤلفون: Losada, Iria Bolaño, Persson, Petter

المصدر: Chemical Science NanoLund: Centre for Nanoscience eSSENCE: The e-Science Collaboration. 14(47):13713-13721

مصطلحات موضوعية: Naturvetenskap, Kemi, Teoretisk kemi, Natural Sciences, Chemical Sciences, Theoretical Chemistry

URL الوصول: https://lup.lub.lu.se/record/492431b6-39a8-480b-a5b0-724b209a90a5
http://dx.doi.org/10.1039/d3sc04381a

9

Free-Energy Landscape and Rate Estimation of the Aromatic Ring Flips in Basic Pancreatic Trypsin Inhibitors Using Metadynamics

المؤلفون: Kulkarni, Mandar, Söderhjelm, Pär

المصدر: Journal of Chemical Theory and Computation. 19(19):6605-6618

مصطلحات موضوعية: Naturvetenskap, Biologi, Biofysiks, Natural Sciences, Biological Sciences, Biophysics, Kemi, Teoretisk kemi, Chemical Sciences, Theoretical Chemistry

URL الوصول: https://lup.lub.lu.se/record/df5f9ede-08bf-4841-a453-51d36d7cdab8
http://dx.doi.org/10.1021/acs.jctc.3c00460

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10

Complex Linear Response Functions for a Multiconfigurational Self-Consistent Field Wave Function in a High Performance Computing Environment

المؤلفون: Scott, Mikael, Delcey, Mickael G

المصدر: Journal of Chemical Theory and Computation. 19(17):5924-5937

مصطلحات موضوعية: Naturvetenskap, Kemi, Teoretisk kemi, Natural Sciences, Chemical Sciences, Theoretical Chemistry

URL الوصول: https://lup.lub.lu.se/record/a8147e16-45ab-4376-82bf-d793539f6197
http://dx.doi.org/10.1021/acs.jctc.3c00317

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