Results 231 to 240 of about 24,900 (287)

Decoding polyethylene formation in Cr/PNP catalyzed ethylene oligomerization <i>via</i> experimentally guided machine learning. [PDF]

Chem Sci
Zhu Y, Mu Y, Shi X, Chen L, Yang S, Sun L, Liu Z.   +6 more
europepmc   +1 more source

Universal Conductance Fluctuations in Quantum Anomalous Hall Insulators

Advanced Materials, EarlyView.
Universal conductance fluctuations are observed in mesoscopic quantum anomalous Hall insulators. Two distinct fluctuation patterns are identified, arising from different interference processes of bulk and chiral edge states, respectively. These findings unveil rich quantum interference phenomena in quantum anomalous Hall insulators and provide insights
Peng Deng, Peng Zhang, Gang Qiu, Ting‐Hsun Yang, Chang Niu, Yaochen Li, Wenqiang Cui, Yang Feng, Peide D. Ye, Ke He, Kai Chang, Kang L. Wang   +11 more
wiley   +1 more source

Comparative Evaluation of Deep Learning Graph Neural Networks and Classical Machine Learning Models for Predicting Heats of Combustion as a Key Hazard Indicator under GHS/CLP Standards. [PDF]

ACS Omega
Nnyigide OS, Byeon H, Okpete UE.
europepmc   +1 more source

Leveraging quantum chemical properties in transfer learning for predicting blood-brain barrier permeability of drugs. [PDF]

Drug Deliv Transl Res
Lim MA, Yonk MG, Hoang KB, Molinaro AM, Raj M, Du Y, Boulis NM, Hassaneen W, Lei K.   +8 more
europepmc   +1 more source

Fast and Interpretable Machine Learning Modeling of Atmospheric Molecular Clusters. [PDF]

J Phys Chem A
Seppäläinen L, Kubečka J, Elm J, Puolamäki KR.   +3 more
europepmc   +1 more source

Meta^QM: Exploring the Role of QM Calculations in Drug Metabolism Prediction. [PDF]

Int J Mol Sci
Macorano A, Vittorio S, Mazzolari A, Pedretti A, Vistoli G.   +4 more
europepmc   +1 more source

Prediction of gas chromatographic retention times of narcotic and hazardous drugs in blood using QSRR and machine learning models. [PDF]

RSC Adv
Shuheil MA, Aldulaimi A, Ray S, Qassem TA, Garg G, Sharma R, Urazbaeva D, Sadikova S, Safamanesh M.   +8 more
europepmc   +1 more source

Information-Theoretic Perspectives on Chemical Problems: Recent Developments and Applications. [PDF]

Entropy (Basel)
Poddar A, Chattaraj PK.
europepmc   +1 more source

Quantum vs. topological descriptors in the development of molecular models of groundwater pollution by pesticides [PDF]

Chemosphere, 2004
Using monitoring observations from two, independent studies of US groundwater comprising a total of 61 pesticide compounds, this study has shown that those compounds found in groundwater can be distinguished from those that cannot be found in groundwater on the basis of semi-empirical, quantum chemical and empirical molecular descriptors.
Worrall, F., Thomsen, M.
openaire   +5 more sources