Size-Reduced Basis Set Calculation of Accurate Isotropic Nuclear Magnetic Shieldings Using CTOCD-GRRO and GPRO Methods in Amino Acids and Oligopeptides

por Orza, Michele, Berger, Raphael J. F., Monaco, Guglielmo, Zanasi, Riccardo
Publicado 2023

Dynamic Equilibrium at the HCOOH-Saturated TiO(2)(110)–Water Interface

por Brandalise Nunes, Fernanda, Comini, Nicolò, Diulus, J. Trey, Huthwelker, Thomas, Iannuzzi, Marcella, Osterwalder, Jürg, Novotny, Zbynek
Publicado 2023

Hirshfeld Atom Refinement of Metal–Organic Complexes: Treatment of Hydrogen Atoms Bonded to Transition Metals

por Woińska, Magdalena, Pawlędzio, Sylwia, Chodkiewicz, Michał L., Woźniak, Krzysztof
Publicado 2023

Dipole-Moment Modulation in New Incommensurate Ferrocene

por Katrusiak, Andrzej, Rusek, Michalina, Dušek, Michal, Petříček, Václav, Szafrański, Marek
Publicado 2023

Oxygen-Terminated (1 × 1) Reconstruction of Reduced Magnetite Fe(3)O(4)(111)

por Kraushofer, Florian, Meier, Matthias, Jakub, Zdeněk, Hütner, Johanna, Balajka, Jan, Hulva, Jan, Schmid, Michael, Franchini, Cesare, Diebold, Ulrike, Parkinson, Gareth S.
Publicado 2023

Fermiology of Chiral Cadmium Diarsenide CdAs(2), a Candidate for Hosting Kramers–Weyl Fermions

por Mazzola, Federico, Zhang, Yanxue, Olszowska, Natalia, Rosmus, Marcin, D’Olimpio, Gianluca, Istrate, Marian Cosmin, Politano, Grazia Giuseppina, Vobornik, Ivana, Sankar, Raman, Ghica, Corneliu, Gao, Junfeng, Politano, Antonio
Publicado 2023

Active States During the Reduction of CO(2) by a MoS(2) Electrocatalyst

por Kumar, Khagesh, Jamnuch, Sasawat, Majidi, Leily, Misal, Saurabh, Ahmadiparidari, Alireza, Dato, Michael A., Sterbinsky, George E., Wu, Tianpin, Salehi-Khojin, Amin, Pascal, Tod A., Cabana, Jordi
Publicado 2023

Photoinduced Electron Transfer from a 1,4,5,6-Tetrahydro Nicotinamide Adenine Dinucleotide (Phosphate) Analogue to Oxidized Flavin in an Ene-Reductase Flavoenzyme

por Speirs, Magnus, Hardman, Samantha J. O., Iorgu, Andreea I., Johannissen, Linus O., Heyes, Derren J., Scrutton, Nigel S., Sazanovich, Igor V., Hay, Sam
Publicado 2023

Enantiomeric Excesses of Aminonitrile Precursors Determine the Homochirality of Amino Acids

por Shoji, Mitsuo, Kitazawa, Yuya, Sato, Akimasa, Watanabe, Natsuki, Boero, Mauro, Shigeta, Yasuteru, Umemura, Masayuki
Publicado 2023

Observation of Multiple Ordered Solvation Shells in Doped Helium Droplets: The Case of He(N)Ca(2+)

por Zunzunegui-Bru, Eva, Gruber, Elisabeth, Lázaro, Teresa, Bartolomei, Massimiliano, Hernández, Marta I., Campos-Martínez, José, González-Lezana, Tomás, Bergmeister, Stefan, Zappa, Fabio, Scheier, Paul, Pérez de Tudela, Ricardo, Hernández-Rojas, Javier, Bretón, José
Publicado 2023

Charge Localization in Acene Crystals from Ab Initio Electronic Structure

por Ambrosio, Francesco, Wiktor, Julia, Landi, Alessandro, Peluso, Andrea
Publicado 2023

Subgap Absorption in Organic Semiconductors

por Zarrabi, Nasim, Sandberg, Oskar J., Meredith, Paul, Armin, Ardalan
Publicado 2023

Interactome-Based Machine Learning Predicts Potential Therapeutics for COVID-19

por Ghosh, Nimisha, Saha, Indrajit, Gambin, Anna
Publicado 2023

prolfqua: A Comprehensive R-Package for Proteomics Differential Expression Analysis

por Wolski, Witold E., Nanni, Paolo, Grossmann, Jonas, d’Errico, Maria, Schlapbach, Ralph, Panse, Christian
Publicado 2023

Machine Learning on Large-Scale Proteomics Data Identifies Tissue and Cell-Type Specific Proteins

por Claeys, Tine, Menu, Maxime, Bouwmeester, Robbin, Gevaert, Kris, Martens, Lennart
Publicado 2023

Overcoming the Usual Reactivity of β-Nitroenones: Synthesis of Polyfunctionalized Homoallylic Alcohols and Conjugated Nitrotriene Systems

por Yuan, Lixia, Kachalova, Liudmila, Khan, Muhammad E. I., Ballini, Roberto, Petrini, Marino, Palmieri, Alessandro
Publicado 2023

AA16 Oxidoreductases Boost Cellulose-Active AA9 Lytic Polysaccharide Monooxygenases from Myceliophthora thermophila

por Sun, Peicheng, Huang, Zhiyu, Banerjee, Sanchari, Kadowaki, Marco A. S., Veersma, Romy J., Magri, Silvia, Hilgers, Roelant, Muderspach, Sebastian J., Laurent, Christophe V.F.P., Ludwig, Roland, Cannella, David, Lo Leggio, Leila, van Berkel, Willem J. H., Kabel, Mirjam A.
Publicado 2023

A Redox-Relay Heck Approach to Substituted Tetrahydrofurans

por Byrne, Tom J. M., Mylrea, Megan E., Cuthbertson, James D.
Publicado 2023

A Chemical Strategy for the Preparation of Multimodified Peptide Imaging Probes

por De Rosa, Lucia, Hawala, Ivan, Di Stasi, Rossella, Stefania, Rachele, Capozza, Martina, Nava, Donatella, D’Andrea, Luca Domenico
Publicado 2023

Ex Situ Reconstruction-Shaped Ir/CoO/Perovskite Heterojunction for Boosted Water Oxidation Reaction

por Guo, Hongquan, Yang, Yanling, Yang, Guangming, Cao, Xiaojuan, Yan, Ning, Li, Zhishan, Chen, Emily, Tang, Lina, Peng, Meilan, Shi, Lei, Xie, Shunji, Tao, Huabing, Xu, Chao, Zhu, Yinlong, Fu, Xianzhu, Pan, Yuanming, Chen, Ning, Lin, Jinru, Tu, Xin, Shao, Zongping, Sun, Yifei
Publicado 2023