Results 41 to 50 of about 15,459,849 (275)

Looking elsewhere: improving variational Monte Carlo gradients by importance sampling

Machine Learning: Science and Technology
Neural-network quantum states (NQSs) offer a powerful and expressive ansatz for representing quantum many-body wave functions. However, their training via Variational Monte Carlo (VMC) methods remains challenging.
Antoine Misery, Luca Gravina, Alessandro Santini, Filippo Vicentini   +3 more
doaj   +1 more source

Organic Materials of Tomorrow: Horizons of Artificial Intelligence

Advanced Materials, EarlyView.
This review examines machine learning techniques accelerating the discovery of organic semiconductors by linking molecular structure to properties. Key methods include graph neural networks, generative models, and active learning. Applications to organic photovoltaics demonstrate practical impact.
Harold Mena, J. Terence Blaskovits, Kun‐Han Lin, Denis Andrienko   +3 more
wiley   +1 more source

Unveiling Exsolution‐Induced Giant Electronic and Magnetic Property Changes in Non‐Stoichiometric Titanate Perovskite Thin Films

Advanced Materials, EarlyView.
A giant insulator to metal transition and emergent superparamagnetism are revealed by nanoparticle exsolution in non‐stoichiometric titanate perovskite thin films. By combining transport, synchrotron spectroscopy, and first‐principles calculations, this work reveals how defect reconfiguration and lattice reconstruction fundamentally reshape electronic ...
Sungil Kim, June Ho Lee, Yaolong Xing, Dongchang Kim, Haeseong Jeong, Mongjun Jeong, Manuel Valvidares, Stuart S. P. Parkin, Sang Ho Oh, Donghwa Lee, Hyojin Yoon, Hyeon Han   +11 more
wiley   +1 more source

Electrolyte Engineering Challenges and Opportunities for Next‐Generation Aqueous Ammonium‐Ion Batteries

Advanced Materials, EarlyView.
Aqueous ammonium‐ion batteries (AAIBs) face a hydrogen‐bond paradox: the HB network enables fast NH4+ transport but triggers water decomposition. This review dissects this dilemma, evaluates multiple electrolyte engineering strategies, and outlines four future directions for next‐generation AAIB design ABSTRACT Aqueous ammonium‐ion batteries (AAIBs ...
Zi‐Hang Huang, Xiaoyu Liu, Shuai Mao, Lingfeng Zhu, Zhijun Wu, Hongge Pan, Tianyi Ma   +6 more
wiley   +1 more source

Protein-ligand binding affinities from large-scale quantum mechanical simulations

, 2012
The accurate prediction of protein-drug binding affinities is a major aim of computational drug optimisation and development. A quantitative measure of binding affinity is provided by the free energy of binding, and such calculations typically require ...
Fox, Stephen J, Fox, Stephen J.
core   +1 more source

Chemical insights into the atmospheric oxidation of thiophene by hydroperoxyl radical

Scientific Reports, 2021
The reaction mechanisms and kinetics of thiophene oxidation reactions initiated by hydroperoxyl radical, and decomposition of the related intermediates and complexes, have been considered herein by using high-level DFT and ab initio calculations.
Maryam Seyed Sharifi, Hamed Douroudgari, Morteza Vahedpour   +2 more
doaj   +1 more source

Lattice Strain and Built‐In Field Synergistically Boost Urea Oxidation via Dynamic NiOOH Mediation at Multiphase Heterointerfaces

Advanced Materials, EarlyView.
A sulfur‐doped lignin‐derived carbon‐coated Ni‐NiO‐MoO2 nanorod array was synthesized, exhibiting enhanced UOR performance ‐ due to lattice‐strain and built‐in electric field effects by multiphase heterogeneous interface in Ni‐NiO‐MoO2@SC, excellent corrosion resistance, mass‐transport ability, and long‐term stability (500 mA cm−2 at 1.53 V for 500 h ...
Jiawei Li, Liancen Li, Guangfu Qian, Zishan Cai, Yiping Cao, Yihao Xu, Ruyu Zhang, Jinli Chen, Changzhou Chen, Panagiotis Tsiakaras   +9 more
wiley   +1 more source

Spectrally Programmable Spin‐Polarized Photocurrents in WSe2–NiPS3 Magnetic van der Waals Heterostructures

Advanced Materials, EarlyView.
Heterostructure photodiode devices of p‐type WSe2 with n‐type NiPS3 constructs spectrally protected spin‐polarized photocurrents. The energy of the excitation photon serves as an independent control parameter for spin‐selective photocurrent generation. ABSTRACT Efficient generation and control of spin‐polarized currents in semiconductors remain central
Rajesh Kumar Yadav, Michal Poplinger, Adi Levi, Adi Harchol, Nirman Chakraborty, Thomas Brumme, Thomas Heine, Efrat Lifshitz, Doron Naveh   +8 more
wiley   +1 more source

3DStructGen: an interactive web-based 3D structure generation for non-periodic molecule and crystal

Journal of Cheminformatics, 2020
Background The increasing number of organic and inorganic structures promotes the development of the “Big Data” in chemistry and material science, and raises the need for cross-platform and web-based methods to search, view and edit structures.
Pin Chen, Yu Wang, Hui Yan, Sen Gao, Zexin Xu, Yangzhong Li, Qing Mo, Junkang Huang, Jun Tao, GeChuanqi Pan, Jiahui Li, Yunfei Du   +11 more
doaj   +1 more source

Highly Sensitive Broadband Photodetectors Based on Donor–Acceptor 2D Conjugated Coordination Polymers

Advanced Materials, EarlyView.
Donor–acceptor molecular design and chemical vapor deposition growth enable the two‐dimensional nickel‐tetraaminobenzoquinone films with strong broadband absorption and efficient charge separation. The resulting photodetectors exhibit a structured broadband response with a high responsivity of ∼3.1 A W−1 and a response time of ∼170 µs, which surpasses ...
Yunxu Chen, Jinxin Liu, Shuai Fu, Apurba Mahapatra, Dongxu Wang, Mike Hambsch, Angelika Wrzesińska‐Lashkova, Jing Wang, Fabian Paulus, Yana Vaynzof, Stefan C. B. Mannsfeld, Fuchun Zhang, Mischa Bonn, Renhao Dong, Xinliang Feng   +14 more
wiley   +1 more source