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· publication by Schrödinger author
DELTA50: A Highly Accurate Database of Experimental 1H and 13C NMR Chemical Shifts Applied to DFT Benchmarking
Ryan D. Cohen, Jared S. Wood, Yu-Hong Lam, Alexei V. Buevich, Edward C. Sherer, Mikhail Reibarkh, R. Thomas Williamson and Gary E. Martin
Materials Science
Computational Prodrug Design Methodology for Liposome Formulability Enhancement of Small-Molecule APIs
Martin Balouch, Kateřina Storchmannová, František Štěpánek, and Karel Berka
Materials Science
Water binding and hygroscopicity in π-conjugated polyelectrolytes
Cindy Guanyu Tang, Mazlan Nur Syafiqah, Qi-Mian Koh, Mervin Chun-Yi Ang, Kim-Kian Choo, Ming-Ming Sun, Martin Callsen, Yuan-Ping Feng, Lay-Lay Chua, Rui-Qi Png & Peter K. H. Ho
Materials Science
Polymorphic amyloid nanostructures of hormone peptides involved in glucose homeostasis display reversible amyloid formation
Dániel Horváth, Zsolt Dürvanger, Dóra K. Menyhárd, Máté Sulyok-Eiler, Fruzsina Bencs, Gergő Gyulai, Péter Horváth, Nóra Taricska & András Perczel
Materials Science
Effect of External Pressure and Quantum State on the Local Magnetization of Germanium Layers: Ab Initio Calculation
Aleksei Vasilievich Goncharov, Chibisov Andrey Nikolaevich
Materials Science
Ionic liquid as an effective green inhibitor for acid corrosion of aluminum composite: experimental and theoretical considerations
Namitha Kedimar, Padmalatha Rao & Suma A. Rao
Materials Science
·Molecular Simulations of Low-Shrinkage Dental Resins Containing Methacryl-Based Polyhedral Oligomeric Silsesquioxane (POSS)
Chandra Mouli R. Madhuranthakam, Sudharsan Pandiyan and Ali Elkamel
Materials Science
Antibacterial, Antioxidant, and in silico NADPH Oxidase Inhibition Studies of Essential Oils of Lavandula dentata against Foodborne Pathogens
"Youness El Abdali, Ghada Beniaich, Adil M. Mahraz, Abdelfattah El Moussaoui, Yousef A. Bin Jardan, Mohamed Akhazzane, Mohamed Chebaibi, Hiba-Allah Nafdi, Noureddine Eloutassi, Mohammed Bourhia, and Abdelhak Bouia"
Materials Science
Free charge photogeneration in a single component high photovoltaic efficiency organic semiconductor
Michael B. Price, Paul A. Hume, Aleksandra Ilina, Isabella Wagner, Ronnie R. Tamming, Karen E. Thorn, Wanting Jiao, Alison Goldingay, Patrick J. Conaghan, Girish Lakhwani, Nathaniel J. L. K. Davis, Yifan Wang, Peiyao Xue, Heng Lu, Kai Chen, Xiaowei Zhan &
Materials Science
Estimation of Drug-Target Residence Time by Targeted Molecular Dynamics Simulations
Sonia Ziada, Julien Diharce, Eric Raimbaud, Samia Aci-Sèche, Pierre Ducrot, and Pascal Bonnet
Materials Science
Construction of Bio-conjugated nano-vesicles using non-ionic surfactants for targeted drug delivery: A computational supported experimental study
Alireza Poustforoosh, Sanaz Farmarz, Mohammad Hadi Nematollhi, Hassan Hashemipour, Abbas Pardakhty
Materials Science
Drug-Carrier Miscibility in Solid Dispersions of Glibenclamide and a Novel Approach to Enhance Its Solubility Using an Effervescent Agent
Muralidhar Pisay, K. Vijaya Bhaskar, Chetan Hasmukh Mehta, Usha Yogendra Nayak, Kunnatur Balasundara Koteshwara & Srinivas Mutalik