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· publication by Schrödinger author
Machine learning and semi-empirical calculations: a synergistic approach to rapid, accurate, and mechanism-based reaction barrier prediction
Elliot H. E. Farrar and Matthew N. Grayson
Chem Sci, 2022, 13, 7594-7603View
Materials Science
Noncovalent Interactions in the Oxazaborolidine-Catalyzed Enantioselective Mukaiyama Aldol
Elliot H. E. Farrar and Matthew N. Grayson
The Journal of Organic Chemistry, 2022, 87(15), 10054-10061View
Materials Science
·Organic radical emitters: nature of doublet excitons in emissive layers
Hadi Abroshan, Paul Winget, H. Shaun Kwak, Christopher T. Brown and Mathew D. Halls
Physical Chemistry Chemical Physics, 2022, 24, 16891-16899View
Materials Science
The positional effect of arylamines on pyrene core in a blue fluorescent dopant significantly affecting the performance of organic light emitting diodes
Yunho Ahn, Seonghyeon Kim, Jae Ho Song, Wonsik Yeom, Jihoon Lee, Min Chul Suh
Dyes and Pigments, 2022, 205, 110505View
Materials Science
Calcium Bistriflimide-Mediated Sulfur(VI)–Fluoride Exchange (SuFEx): Mechanistic Insights toward Instigating Catalysis
Brian Han, Samuel R. Khasnavis, Matthew Nwerem, Michael Bertagna, Nicholas D. Ball, and O. Maduka Ogba
Inorganic Chemistry, 2022, 61(25), 9746-9755View
Materials Science
Through-Bond-Driven Through-Space Interactions in a Fullerene C60 Noncovalent Dyad: An Unusual Strong Binding between Spherical and Planar π Electron Clouds and Culmination of Dyadic Fractals
Mohd Athar and Archita Patnaik
The Journal of Physical Chemistry A, 2022, 126(23), 3629-3641View
Materials Science
Compound for organic electric element, organic electric element using same and electronic device thereof
DUK SAN NEOLUX CO., LTD
Google Patents, 2022View
Materials Science
·Benchmarking Machine Learning Descriptors for Crystals
Aditya Sonpal, Mohammad Atif Faiz Afzal, Yuling An, Anand Chandrasekaran, and Mathew D. Halls
Machine Learning in Materials Informatics: Methods and Applications, 2022, 1416, 111-126View
Materials Science
·Machine Learning for the Design of Novel OLED Materials
Hadi Abroshan, Paul Winget, H. Shaun Kwak, Yuling An, Christopher T. Brown, and Mathew D. Halls
Machine Learning in Materials Informatics: Methods and Applications, 2022, 1416, 33-49View
Materials Science
ePharmaLib: A Versatile Library of e-Pharmacophores to Address Small-Molecule (Poly-)Pharmacology
Aurélien F. A. Moumbock, Jianyu Li, Hoai T. T. Tran, Rahel Hinkelmann, Evelyn Lamy, Henning J. Jessen, and Stefan Günther
JCIM, 2022, 61(7), 3659-3666View
Small Molecule Drug Discovery
Intramolecular hydroxyl nucleophilic attack pathway by a polymeric water oxidation catalyst with single cobalt sites
Hao Yang, Fusheng Li, Shaoqi Zhan, Yawen Liu, Wenlong Li, Qijun Meng, Alexander Kravchenko, Tianqi Liu, Yi Yang, Yuan Fang, Linqin Wang, Jiaqi Guan, István Furó, Mårten S. G. Ahlquist & Licheng Sun
Nature Catalysis, 2022, 5, 414-429View
Materials Science
Influence of side-chain length on antifungal efficacy of N-alkyl nicotinamide-based compounds
Aleksandar Tot, Karolina Vrandečić, Jasenka Ćosić, Magdalena Matić, Milan Vraneš
Environmental Science and Pollution Research, 2022View