Results 221 to 230 of about 7,625,136 (322)

Perturbation-Theory Machine Learning for Multi-Target Drug Discovery in Modern Anticancer Research. [PDF]

Curr Issues Mol Biol
Kleandrova VV, Cordeiro MNDS, Speck-Planche A.   +2 more
europepmc   +1 more source

Dual‐Site Ru Single‐Atoms and RuP Nanoclusters on N, P, and B Co‐Doped Porous Carbon for Efficient Alkaline HER and AEM Water Electrolysis

Advanced Functional Materials, EarlyView.
Ru single atoms and RuP nanoclusters are co‐anchored in N, P, and B co‐doped porous carbon nanospheres via in situ carbonization/phosphidation of a boronate polymer precursor. RuP activates water, while nearby Ru single atoms accelerate H2 formation through H* transfer. The catalyst delivers low overpotential and high durability in alkaline HER and AEM
Xiaohong Wang, Juguo Dai, Dongxu Li, Jianghua Wu, Hucheng Fu, Yiting Xu, Xueqiang Qi, Qian Xue, Yanbin Shen, Xiaoqing Pan, Conghui Yuan, Shuifen Xie, Andreu Cabot, Lizong Dai   +13 more
wiley   +1 more source

Quantum circuit for high order perturbation theory corrections. [PDF]

Sci Rep
Li J, Gao X.
europepmc   +1 more source

Prenucleation Species Dictate Foreign Ion Incorporation in the Biomineral Precursor Amorphous Calcium Carbonate

Advanced Functional Materials, EarlyView.
ACC forms via aggregating prenucleation clusters that gatekeep its chemical composition. Ion identity steers the path: Ba and Sr substitute Ca in clusters, thereby inhibiting nucleation, with a dose‐dependent switch of Sr to induction. Mg partitions into Mg‐rich and Mg‐poor clusters; the latter form ACC, expelling Mg.
Qianyu Zhao, Patrick Duchstein, Benedikt Demmert, Thi Q. Nhi Dao, Krishnaveni Anjala, Evelyn Gruber, Franziska Gröhn, Dirk Zahn, Dorrit E. Jacob, Stephan E. Wolf   +9 more
wiley   +1 more source

Calculation of Vibrational Circular Dichroism Spectra Employing Nuclear Velocity Perturbation or Magnetic Field Perturbation Theory Using an Atomic-Orbital-Based Linear Response Approach. [PDF]

J Phys Chem A
Kumar R, Luber S.
europepmc   +1 more source

From Clinic to Computation: Multiscale Bioengineering Strategies for Durable Biological Aortic Valve Replacements

Advanced Functional Materials, EarlyView.
Bioprosthetic aortic valves have revolutionized the treatment of aortic stenosis, but their durability is limited by structural valve deterioration (SVD). This review focuses on the pericardial tissue at the heart of these valves, examining how its mechanical properties and calcification drive fatigue and failure.
Gabriele Greco, Pierfrancesco Gaziano, Serena Anglese, Simone Morganti, Carlo de Vincentiis, Ferdinando Auricchio, Michele Marino, Michele Conti   +7 more
wiley   +1 more source

Exchange-correlation kernel for perturbation dependent auxiliary functions in auxiliary density perturbation theory. [PDF]

J Mol Model
Hernández-Segura LI, Olvera-Rubalcava FA, Flores-Moreno R, Calaminici P, Köster AM.   +4 more
europepmc   +1 more source

Breathable Graphene Oxide‐Polymer Composite Membranes With Two‐Step Barrier Mechanism Against Nerve Agents

Advanced Functional Materials, EarlyView.
ABSTRACT Breathable membranes that reject chemical warfare agents (CWAs) are required for next‐generation protective apparel. A dual‐function graphene oxide (GO)‐polyamine architecture is introduced that addresses the long‐standing tradeoff between vapor transmission and CWA selectivity.
Hyungjun Kim, Chanui Lee, Keunhong Jeong, Seonggi Kim, Hyunju Shin, Sunghan Kim, Youngho Jin   +6 more
wiley   +1 more source

Beyond the Edge: Charge‐Transfer Excitons in Organic Donor‐Acceptor Cocrystals

Advanced Functional Materials, EarlyView.
Complex excitonic landscapes in acene–perfluoroacene cocrystals are unveiled by polarization‐resolved optical spectroscopy and many‐body theory. This systematic study of a prototypical model system for weakly interacting donor–acceptor compounds challenges common views of charge‐transfer excitons, providing a refined conceptual framework for ...
Sebastian Anhäuser, Ana M. Valencia, Sergei I. Ivlev, Marc Zeplichal, Andreas Terfort, Caterina Cocchi, Gregor Witte   +6 more
wiley   +1 more source

Perturbation-theory machine learning for mood disorders: virtual design of dual inhibitors of NET and SERT proteins. [PDF]

BMC Chem
Kleandrova VV, Cordeiro MNDS, Speck-Planche A.   +2 more
europepmc   +1 more source