Results 231 to 240 of about 764,877 (372)

An Accurate and Efficient Reaction Path Search with Iteratively Trained Neural Network Potential: Answering the Passerini Mechanism Controversy. [PDF]

J Chem Theory Comput
Staub R, Harabuchi Y, Seraphim C, Varnek A, Maeda S.   +4 more
europepmc   +1 more source

Strain‐Activated Photo‐Dehalogenation Unlocks Low‐Energy One and Two‐Photon 3D Microfabrication

Advanced Functional Materials, EarlyView.
5,14‐NMI‐Cz acts, conversely to its 7,10‐NMI‐Cz(7,10‐'dibromo‐2‐(2,6‐diisopropylphenyl)‐1H‐benzo[lmn]carbazolo[9,1‐bc][2,8]phenanthroline‐1,3(2H)‐dione) counterpart, as modular photoinitiator with panchromatic photoactivity, featuring a weak C–Br bond from geometric strain for efficient Type I & II initiation. These studies demonstrate applicability of
Kacper Piskorz, Katarzyna Starzak, Malgorzata Noworyta, Konrad Cyprych, Krzysztof Bartkowski, Zahra Badri, Sukhvinder Dhiman, Cina Foroutan‐Nejad, Jaroslaw Mysliwiec, Marcin Lindner, Joanna Ortyl   +10 more
wiley   +1 more source

Autonomous thermodynamically informed database generation for machine-learned interatomic potentials and application to magnesium. [PDF]

NPJ Comput Mater
Fletcher VG, Bartók AP, Pártay LB.
europepmc   +1 more source

Ultrahigh‐Yield, Multifunctional, and High‐Performance Organic Memory for Seamless In‐Sensor Computing Operation

Advanced Functional Materials, EarlyView.
Molecular engineering of a nonconjugated radical polymer enables a significant enhancement of the glass transition temperature. The amorphous nature and tunability of the polymer, arising from its nonconjugated backbone, facilitates the fabrication of organic memristive devices with an exceptionally high yield (>95%), as well as substantial ...
Daeun Kim, Jaehyoung Ko, Namju Kim, Quynh H. Nguyen, Hoyeon Lee, Joohwan Eo, Seongeon Jin, Ji Eon Kwon, Seung‐Yeol Jeon, Youngdo Jeong, Dongseok Kwon, Sung Gap Im, Sanghan Lee, Byung Chul Jang, Yongho Joo   +14 more
wiley   +1 more source

Interpretable machine learning integrated with TD-DFT descriptors and SHAP analysis for predicting the maximum absorption wavelength of azo dyes. [PDF]

RSC Adv
Fang Y, Cao C, Yin D, Luo G, Cheng Y, Wang Q.   +5 more
europepmc   +1 more source

A theoretical approach to the corrosion inhibition of iron (110) in HCl activation by environmental benign four amino acids: MC simulation and DFT studies

Umme Habeeba, Narasimha Raghavendra
openalex   +1 more source

Joint DFT and Spacetime Coding for MU-OFDM in Power-Constrained Optical Wireless Communication Systems [PDF]

Dianbin Lian, Yan Gao, Jie Lian, Yong Li
openalex   +1 more source

The Bethe-Salpeter equation in chemistry: relations with TD-DFT, applications and challenges.

Chemical Society Reviews, 2018
X. Blase, I. Duchemin, D. Jacquemin
semanticscholar   +1 more source

Two‐Dimensional Materials as a Multiproperty Sensing Platform

Advanced Functional Materials, EarlyView.
Various sensing modalities enabled and/or enhanced by two‐dimensional (2D) materials are reviewed. The domains considered for sensing include: 1) optoelectronics, 2) quantum defects, 3) scanning probe microscopy, 4) nanomechanics, and 5) bio‐ and chemosensing.
Dipankar Jana, Shubhrasish Mukherjee, Dmitrii Litvinov, Magdalena Grzeszczyk, Sergey Grebenchuk, Makars Šiškins, Virgil Gavriliuc, Yihang Ouyang, Changyi Chen, Yuxuan Ye, Meng Yiming, Maciej Koperski   +11 more
wiley   +1 more source

Automated Machine Learning Pipeline: Large Language Models-Assisted Automated Data set Generation for Training Machine-Learned Interatomic Potentials. [PDF]

J Chem Theory Comput
Lahouari A, Rogal J, Tuckerman ME.
europepmc   +1 more source