Results 201 to 210 of about 638,897 (327)

Computational Chemistry Strategies to Investigate the Antioxidant Activity of Flavonoids-An Overview. [PDF]

Molecules
Wang Y, Li C, Li Z, Moalin M, Hartog GJMD, Zhang M.   +5 more
europepmc   +1 more source

Editorial: Advances in Density Functional Theory and Beyond for Computational Chemistry. [PDF]

Front Chem, 2021
Hu W, Chen M.
europepmc   +1 more source

Stable and Dendrite‐Free Zinc Metal Anodes Via Interface Nanoarchitectonics for Aqueous Zinc‐Ion Batteries

Advanced Functional Materials, EarlyView.
This review explores Zn anode challenges in aqueous ZIBs, including dendrites, corrosion, and side reactions, and discusses strategies for improvement through Zn anode, electrolyte, and separator modifications to enhance stability and efficiency. Abstract Aqueous rechargeable zinc‐ion batteries (ZIBs) are emerging as promising candidates for next ...
Pragati A. Shinde, Nilesh R. Chodankar, Lok Kumar Shrestha, Amal Al Ghaferi, Ebrahim Alhajri, Katsuhiko Ariga   +5 more
wiley   +1 more source

Influence of Layering and Curie Temperature Uncertainty on the Performance of Multilayer Active Magnetic Regenerators

Advanced Functional Materials, EarlyView.
This study examines how manufacturing uncertainties in Curie temperatures (1.5–2°C) affect multilayer active magnetic regenerators (AMR). While increasing the number of magnetocaloric layers boosts cooling power, performance degrades due to temperature variations.
Urban Tomc, Guilherme F. Peixer, Christian R. H. Bahl, Kaspar K. Nielsen, Jaime A. Lozano, Jader R. Barbosa, A. Kitanovski   +6 more
wiley   +1 more source

Intermolecular Interactions as Driving Force of Increasing Multiphoton Absorption in a Perylene Diimide‐Based Coordination Polymer

Advanced Functional Materials, EarlyView.
This study uncovers the unexplored role of intermolecular interactions in multiphoton absorption in coordination polymers. By analyzing [Zn2tpda(DMA)2(DMF)0.3], it shows how the electronic coupling of the chromophores and confinement in the MOF enhance two‐and three‐photon absorption.
Simon Nicolas Deger, Anna Mauri, Yang Cui, Sebastian Josef Weishäupl, Ali Deniz Özdemir, Hamad Syed, Aleksandr Ovsianikov, Wolfgang Wenzel, Alexander Pöthig, Jürgen Hauer, Mariana Kozlowska, Roland Augustinus Fischer   +11 more
wiley   +1 more source

Optical Control of the Thermal Conductivity in BaTiO3

Advanced Functional Materials, EarlyView.
Light‐driven manipulation of thermal conductivity in archetypal ferroelectric, BaTiO3, offers a novel and effective approach for the dynamical control of the heat flux, with potential applications in thermal management and phonon‐based logic. Abstract Achieving dynamic control over thermal conductivity remains a formidable challenge in condensed matter
Claudio Cazorla, Carlos Escorihuela‐Sayalero, Jesús Carrete, Jorge Íñiguez‐González, Riccardo Rurali   +4 more
wiley   +1 more source

Techniques for the execution profile analysis and optimization of computational chemistry programs [PDF]

, 2002
André Severo Pereira Gomes, Lucimara R. Martins, Pedro A. M. Vazquez   +2 more
openalex  

Computational Chemistry and Reaction Engineering Workbench

, 2003
J. Thomas McKinnon
openalex   +2 more sources

Hamiltonian Computational Chemistry: Geometrical Structures in Chemical Dynamics and Kinetics. [PDF]

Entropy (Basel)
Farantos SC.
europepmc   +1 more source

Combined first--principles calculation and neural--network correction approach as a powerful tool in computational physics and chemistry

, 2003
Lihong Hu, XiuJun Wang, LaiHo Wong, GuanHua Chen   +3 more
openalex   +2 more sources