Computational Chemistry

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2022
Mark Proton Transfer Pathways in Nitrogenase with and without Dissociated S2B
Jiang, Hao ^LU ; Svensson, Oskar K. G. ^LU ; Cao, Lili ^LU and Ryde, Ulf ^LU (2022) In Angewandte Chemie (International edition) 61(39).
- Contribution to journal › Article
Mark Multiscale Modelling of Atomistic Structure of Calcium Silicate Hydrate
Abrikosov, Alexei I. and Veryazov, Valera ^LU (2022) In Solid State Phenomena 338. p.123-128
- Contribution to journal › Article
Mark Ultrafast laser spectroscopy uncovers mechanisms of light energy conversion in photosynthesis and sustainable energy materials
Zigmantas, Donatas ^LU ; Polívka, Tomáš ; Persson, Petter ^LU and Sundström, Villy ^LU (2022) In Chemical Physics Reviews 3(4).
- Contribution to journal › Scientific review
Mark New relativistic quantum chemical methods for understanding light-induced therapeutics
Hedegård, Erik Donovan ^LU and Creutzberg, Joel ^LU (2022) In Dalton Transactions 51(42). p.16055-16064
- Contribution to journal › Scientific review
Mark Comparison of Grand Canonical and Conventional Molecular Dynamics Simulation Methods for Protein-Bound Water Networks
Ekberg, Vilhelm ^LU ; L. Samways, Marley ; Misini Ignjatović, Majda ^LU ; W. Essex, Jonathan and Ryde, Ulf ^LU (2022) In ACS Physical Chemistry Au 2(3). p.247-259
- Contribution to journal › Article
Mark Dip-and-pull ambient pressure photoelectron spectroscopy as a spectroelectrochemistry tool for probing molecular redox processes
Temperton, Robert H. ^LU ; Kawde, Anurag ^LU ; Eriksson, Axl ^LU ; Wang, Weijia ^LU ; Kokkonen, Esko ^LU ; Jones, Rosemary ^LU ; Gericke, Sabrina Maria ^LU ; Zhu, Suyun ^LU ; Quevedo, Wilson and Seidel, Robert , et al. (2022) In Journal of Chemical Physics 157(24).
- Contribution to journal › Article
Mark Design Two Novel Tetrahydroquinoline Derivatives against Anticancer Target LSD1 with 3D-QSAR Model and Molecular Simulation
Xu, Yongtao ; Fan, Baoyi ; Gao, Yunlong ; Chen, Yifan ; Han, Di ; Lu, Jiarui ; Liu, Taigang ; Gao, Qinghe ; Zhang, John Zenghui and Wang, Meiting ^LU (2022) In Molecules 27(23).
- Contribution to journal › Article
Mark Unraveling the Reaction Mechanism of Mo/Cu CO Dehydrogenase Using QM/MM Calculations
Ritacca, Alessandra G. ; Rovaletti, Anna ; Moro, Giorgio ; Cosentino, Ugo ; Ryde, Ulf ^LU ; Sicilia, Emilia and Greco, Claudio ^LU (2022) In ACS Catalysis 12(12). p.7336-7343
- Contribution to journal › Article
Mark QM/MM Study of Partial Dissociation of S2B for the E₂ Intermediate of Nitrogenase
Jiang, Hao ^LU ; Svensson, Oskar K. G. ^LU and Ryde, Ulf ^LU (2022) In Inorganic Chemistry 61(45). p.18067-18076
- Contribution to journal › Article
Mark Photophysical Integrity of the Iron(III) Scorpionate Framework in Iron(III)-NHC Complexes with Long-Lived ²LMCT Excited States
Prakash, Om ^LU ; Lindh, Linnea ^LU ; Kaul, Nidhi ; Rosemann, Nils W. ^LU ; Losada, Iria Bolaño ^LU ; Johnson, Catherine ; Chábera, Pavel ^LU ; Ilic, Aleksandra ^LU ; Schwarz, Jesper ^LU and Gupta, Arvind Kumar ^LU , et al. (2022) In Inorganic Chemistry 61(44). p.17515-17526
- Contribution to journal › Article

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