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Category: Theoretical and Computational Chemistry

Efficient Hierarchical Models for Reactivity of Organic Layers on Semiconductor Surfaces

, Authors: Jan-Niclas Luy, Mahlet Molla, Lisa Pecher, Ralf Tonner

290

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Category: Physical Chemistry

Intermolecular Interaction Analyses on SARS-CoV-2 Receptor Binding Domain and Human Angiotensin-Converting Enzyme 2 Receptor-Blocking Antibody/peptide Using Fragment Molecular Orbital Calculation

, Authors: Kazuki Watanabe, Chiduru Watanabe, Teruki Honma, Yu-Shi Tian, Yusuke Kawashima, Norihito Kawashita, Tatsuya Takagi, Kaori Fukuzawa

179

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Category: Theoretical and Computational Chemistry

Polariton Induced Conical Intersection and Berry Phase

, Authors: Marwa Farag, Arkajit Mandal, Pengfei Huo

329

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Category: Materials Science

Fast Polymeric Functionalization Approach for the Covalent Coating of MoS2 Layers

, Authors: Iván Gómez-Muñoz, Sofiane Laghouati, Ramón Torres-Cavanillas, Marc Morant-Giner, Alicia Forment-Aliaga, Dr. Mónica Giménez Marqués

191

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Category: Inorganic Chemistry

Mechanistic Origin of Superionic Lithium Diffusion in Anion-Disordered Li6PS5X Argyrodites

, Authors: Benjamin Morgan

1,259

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Category: Physical Chemistry

Aggregation-Induced Emission: A Challenge for Computational Chemistry. the Example of TPA-BMO.

, Authors: Laure de Thieulloy, Laura Le Bras, Benoît Zumer, Claire Lemarchand, Nicolas Pineau, Carlo Adamo, Aurélie Perrier

247

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Category: Theoretical and Computational Chemistry

Towards an Understanding of Ligand Induced Functional Conformational Changes of MexB Efflux Transporter

, Authors: Khondaker Miraz Rahman, Shirin Jamshidi, J Mark Sutton, Sara Jambarsang

129

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Category: Physical Chemistry

Extracting Interface Correlations from the Pair Distribution Function of Composite Materials

, Authors: Harry Geddes, Henry D. Hutchinson, Alex R Ha, Nicholas P. Funnell, Andrew Goodwin

284

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Category: Biological and Medicinal Chemistry

Increased Antibacterial Properties of Indoline-Derived Phenolic Mannich Bases

, Authors: Tatu Rimpilainen, Alexandra Nunes, Rita Calado, Ana Fernandes, Joana Andrade, Epole Ngolle, Gabriella Spengler, Nikoletta Szemeredi, João Rodrigues, João Paulo Gomes, Patricia Rijo, Nuno Candeias

134

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Category: Biological and Medicinal Chemistry

Synthesis of Multi-Protein Complexes through Charge-Directed Sequential Activation of Tyrosine Residues

, Authors: Casey S. Mogilevsky, Marco Lobba, Daniel D. Brauer, Alan Marmelstein, Johnathan Maza, Jamie M. Gleason, Jennifer A. Doudna, Matthew Francis

491

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