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The std2 package: A computationally efficient program to calculate molecular response properties and excited states using simplified quantum chemistry methods2026 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access
Pierre Beaujean, Axel Liger, Arya Satisha, Marilù G. Maraldi, Christoph Bannwarth, Marc de Wergifosse
1citations -
Ether-enhanced ionic liquid electrolyte enables robust interphase and fast kinetics for high-voltage LiNi0.5Mn1.5O42026 Journal of Energy Storage article Engineering Advanced Battery Materials and Technologies Open access
Yuanbo Chen, Kai Yao, Wei Qin, Christian Rodenbücher, Jiangshui Luo, Carsten Korte
4citations -
How Does Surface Charge Engineering of Bacillus subtilis Lipase A Improve Ionic Liquid Resistance? Lessons Learned from Molecular Dynamics Simulations2022 ACS Sustainable Chemistry & Engineering article Biochemistry, Genetics and Molecular Biology Enzyme Catalysis and Immobilization
Subrata Pramanik, Haiyang Cui, Gaurao V. Dhoke, Can Bora Yildiz, Markus Vedder, Karl‐Erich Jaeger, +2 more
31citations -
Amino acid-based complexing agents for improved Zn anode performance in near-neutral aqueous Zn-air batteries2026 Energy storage materials article Engineering Advanced battery technologies research Open access
Eunmi Im, Rebecca Erkes, Marie Heidler, Jinhong Mun, Saúl Said Montiel Guerrero, Jee Ho Ha, +7 more
5citations -
Memprot.GPCR-ModSim: modelling and simulation of membrane proteins in a nutshell2024 Bioinformatics article Biochemistry, Genetics and Molecular Biology Receptor Mechanisms and Signaling Open access
Remco L. van den Broek, Xabier Bello, Rebecca V Küpper, Gerard J. P. van Westen, Willem Jespers, Hugo Gutiérrez‐de‐Terán
5citations -
Amino acid-based complexing agents for improved Zn anode performance in near-neutral aqueous Zn-air batteries2026 Energy storage materials article Engineering Advanced battery technologies research Open access
Eunmi Im, Rebecca Erkes, Marie Heidler, Jinhong Mun, Saúl Said Montiel Guerrero, Jee Ho Ha, +7 more
0citations -
The DIRAC code for relativistic molecular calculations2020 LillOA (Université de Lille (University Of Lille)) article Physics and Astronomy Advanced Chemical Physics Studies Open access
Trond Saue, Radovan Bast, André Severo Pereira Gomes, Hans Jørgen Aa. Jensen, Lucas Visscher, I. Agustín Aucar, +20 more
83citations -
Structure over States: Planarity, Not Energy, Dictates Photoactivation in Ru(II) PACT Agents2025 Journal of the American Chemical Society article Chemistry Photochemistry and Electron Transfer Studies Open access
Matthijs L. A. Hakkennes, Irene Regeni, Yurii Husiev, Valeriia D. Andreeva, Maxime A. Siegler, Francesco Buda, +1 more
9citations -
Hybrid-DFT Molecular Dynamics Simulations of Photocatalytic Water Oxidation in a [Ru-bda]–Dye Complex2024 The Journal of Physical Chemistry C article Energy TiO2 Photocatalysis and Solar Cells Open access
Titus de Haas, Dario Calvani, Aegir Zaaruolo, Tjeerd de Jong, Jonas Rutgers, Bas Kreupeling, +2 more
2citations