Results 211 to 220 of about 31,740 (265)

Constructal law prediction of cardiomyocyte membrane architecture in physiology and disease. [PDF]

Biosystems
Scherba JC, Pei L.
europepmc   +1 more source

Efficient Screening of Organic Singlet Fission Molecules Using Graph Neural Networks

Advanced Science, EarlyView.
A high‐throughput screening framework based on graph neural networks (GNNs) and multi‐level validation facilitates the identification of singlet fission (SF) candidates. By efficiently predicting excitation energies across 20 million molecules, and integrating TDDFT calculations, synthetic accessibility assessments, and GW+BSE calculations, this ...
Li Fu, Longfei Lv, Fan Zhang, Si Zhou, Weiwei Gao, Jijun Zhao   +5 more
wiley   +1 more source

Ion correlations explain kinetic selectivity in diffusion-limited solid-state synthesis reactions. [PDF]

Nat Mater
Karan V, Gallant MC, Fei Y, Ceder G, Persson KA.   +4 more
europepmc   +1 more source

Entropy production bounds for systems running computer programs. [PDF]

PNAS Nexus
Yadav A, Caravelli F, Wolpert D.
europepmc   +1 more source

Walking the tightrope: Balancing opposing cooperativities in dynein assembly. [PDF]

J Biol Chem
Walker DR, Otten L, Idris MO, Lasher B, Zuckerman DM, Barbar EJ.   +5 more
europepmc   +1 more source

Unraveling the Mechanism of Drug Binding to SARS-CoV-2 RNA Pseudoknot With Thermodynamics-Driven Machine Learning. [PDF]

J Comput Chem
Ivonina M, Rydzewski J.
europepmc   +1 more source

A data-driven elucidation of the challenges in designing stable quinone derivatives for aqueous organic redox flow batteries: correlations between thermodynamics of chemical degradation and energy capacity metrics. [PDF]

Sci Technol Adv Mater
Lu N, Ju S, Willimetz D, Tang S, Khetan A.   +4 more
europepmc   +1 more source

Asymptotic Thermodynamics for Chemical Reaction Networks with Fast-Slow Kinetics. [PDF]

Entropy (Basel)
Peng L, Hong L.
europepmc   +1 more source