Results 131 to 140 of about 2,318,291 (294)

A Quantum-Classical Method Applied to Material Design: Photochromic Materials Optimization for Photopharmacology Applications

Intelligent Computing
The integration of quantum chemistry, machine learning, and optimization calculations is expected to accelerate materials discovery by making large chemical spaces amenable to computational study, a challenging task for classical computers. In this study,
Qi Gao, Michihiko Sugawara, Paul D. Nation, Takao Kobayashi, Yu-ya Ohnishi, Hiroyuki Tezuka, Naoki Yamamoto   +6 more
doaj   +1 more source

Large Anomalous and Topological Hall Effect and Nernst Effect in a Dirac Kagome Magnet Fe3Ge

Advanced Functional Materials, EarlyView.
Fe3Ge, a Kagome‐lattice magnet, exhibits remarkable anomalous Hall and Nernst effects, with transverse thermoelectric conductivity surpassing or comaprable to some well‐known ferromagnets. First‐principles calculations attribute these to Berry curvature from massive Dirac gaps. Additionally, topological Hall and Nernst signals emerge from field‐induced
Chunqiang Xu, Shuvankar Gupta, Hengxin Tan, Hyeonhu Bae, Olajumoke Oluwatobiloba Emmanuel, Mingyu Xu, Yan Wu, Xiaofeng Xu, Pengpeng Zhang, Weiwei Xie, Binghai Yan, Xianglin Ke   +11 more
wiley   +1 more source

Fast‐Responding O2 Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76)

Advanced Functional Materials, EarlyView.
Luminescent MOF‐76 materials based on Eu(III) and mixed Eu(III)/Y(III) show rapid and reversible changes in emission intensity in response to O2 with very short response times. The effect is based on triplet quenching of the linker ligands that act as photosensitizers. Average emission lifetimes of a few milliseconds turn out to be mostly unaffected by
Zhenyu Zhao, Christian Weinberger, Jakob Steube, Matthias Bauer, Martin Brehm, Michael Tiemann   +5 more
wiley   +1 more source

Application and significance of SIRVB model in analyzing COVID-19 dynamics

Scientific Reports
In the summer of 2024, COVID-19 positive cases spiked in many countries, but it is no longer a deadly pandemic thanks to global herd immunity to the SARS-CoV-2 viruses.
Pavithra Ariyaratne, Lumbini P. Ramasinghe, Jonathan S. Ayyash, Tyler M. Kelley, Terry A. Plant-Collins, Logan W. Shinkle, Aoife M. Zuercher, Jixin Chen   +7 more
doaj   +1 more source

Understanding Decoherence of the Boron Vacancy Center in Hexagonal Boron Nitride

Advanced Functional Materials, EarlyView.
State‐of‐the‐art computations unravel the intricate decoherence dynamics of the boron vacancy center in hexagonal boron nitride across magnetic fields from 0 to 3 T. Five distinct regimes emerge, dominated by nuclear spin interactions, revealing optimal coherence times of 1–20 µs in the 180–350 mT range for isotopically pure samples.
András Tárkányi, Viktor Ivády
wiley   +1 more source

Continuous‐Flow Photocatalytic Degradation of Glyphosate and Aminomethylphosphonic Acid Under Simulated Sunlight with TiO2‐Coated Poly(vinylidene fluoride) Membrane

Advanced Functional Materials, EarlyView.
Glyphosate (GLY) and its primary metabolite, aminomethylphosphonic acid (AMPA), are photodegraded using a poly(vinylidene fluoride) membrane with immobilized titanium dioxide (PVDF‐TiO2) in a continuous flow‐through operation under solar light. At optimized conditions, the PVDF‐TiO2 membrane achieved 95% GLY and 80% AMPA removal with •O2− as the ...
Phuong B. Trinh, Siqi Liu, Nurul F. Himma, Béla Fiser, Andrea I. Schäfer   +4 more
wiley   +1 more source

Chemistry and Quantum Chemistry [PDF]

Nature, 1959
openaire   +1 more source

Decoupling Size and Electronic Effects in Doped SrTiO3 Photocatalysts Through Surface Area–Normalized CO2 Hydrogenation Rates

Advanced Functional Materials, EarlyView.
Exploring the photocatalytic reverse water–gas shift (RWGS) reaction on doped SrTiO3 nanoparticle films, reveals that normalizing catalytic rates by the catalyst's specific surface area (SSA) disentangled surface area effects from the catalyst's intrinsic material properties.
Dikshita Bhattacharyya, Baliana Shani, Isaac Holmes‐Gentle, Gerardo T Martinez, Martyn McLachlan, Nicola Seriani, Ludmilla Steier   +6 more
wiley   +1 more source

Electroactive Metal–Organic Frameworks for Electrocatalysis

Advanced Functional Materials, EarlyView.
Electrocatalysis is crucial in sustainable energy conversion as it enables efficient chemical transformations. The review discusses how metal–organic frameworks can revolutionize this field by offering tailorable structures and active site tunability, enabling efficient and selective electrocatalytic processes.
Irena Senkovska, Yutong Luo, Ruyan Zhao, Jianjun Zhang, Mingchao Wang, Xinliang Feng, Eike Brunner, Stefan Kaskel   +7 more
wiley   +1 more source

On‐Surface Indigo‐Based Bimolecular Coordination Networks with Programmable Regular or Vitreous Structure

Advanced Functional Materials, EarlyView.
A previously unreported coordination motif stabilising single Fe atoms by indigo chelation and pyridyl coordination on Au(111) has been revealed. By using planar tritopic pyridyl linkers (TPyB), extended 2D porous networks of indigo3(TPyB)2Fe6 form. These networks can be crystalline or vitreous and offer an environment where individual coordination ...
Hongxiang Xu, Ritam Chakraborty, Biao Yang, Dennis Meier, Joachim Reichert, Svetlana Klyatskaya, Mario Ruben, Shobhana Narasimhan, Johannes V. Barth, Anthoula C. Papageorgiou   +9 more
wiley   +1 more source