Results 61 to 70 of about 725,727 (302)

Dielectric Barrier Discharge Plasma Deoxidation of Natively Oxide Layer of Copper Powders in a Fluidized Bed

Advanced Engineering Materials, EarlyView.
This paper presents a novel approach to reducing oxide layers on metal powders using low‐temperature hydrogen dielectric barrier discharge plasmas at atmospheric pressure. Unlike conventional hydrogen‐plasma reductions, the powders do not contact the plasma directly.
Shukang Zhang, Annett Wollmann, Thomas Gimpel, Alfred P. Weber   +3 more
wiley   +1 more source

Quantum computing quantum Monte Carlo with hybrid tensor network for electronic structure calculations

npj Quantum Information
Quantum computers have a potential for solving quantum chemistry problems with higher accuracy than classical computers. Quantum computing quantum Monte Carlo (QC-QMC) is a QMC with a trial state prepared in quantum circuit, which is employed to obtain ...
Shu Kanno, Hajime Nakamura, Takao Kobayashi, Shigeki Gocho, Miho Hatanaka, Naoki Yamamoto, Qi Gao   +6 more
doaj   +1 more source

Chemie durch Computer - Chemie ohne Chemikalien

CHIMIA, 1976
The availability of high-speed computers has made feasible the approximate numerical solution of the Schrodinger equation for molecules of chemical interest. The quantum-chemical calculation of molecular electronic structure provides useful informations
Tae-Kyu Ha
doaj   +1 more source

Conformational disorder of organic cations tunes the charge carrier mobility in two-dimensional organic-inorganic perovskites

Nature Communications, 2020
Understanding the correlation between molecular structure and properties of 2D hybrid perovskites is crucial for material design and device performance.
Chuanzhao Li, Jin Yang, Fuhai Su, Junjun Tan, Yi Luo, Shuji Ye   +5 more
doaj   +1 more source

Exploring Dipolar Dynamics and Ionic Transport in Metal‐Organic Frameworks: Experimental and Theoretical Insights

Advanced Functional Materials, EarlyView.
In this study, the interplay of dipolar dynamics and ionic charge transport in MOF compounds is investigated. Synthesizing the novel structure CFA‐25 with integrated freely rotating dipolar groups, local and macroscopic effects, including interactions with Cs cations are explored.
Ralph Freund, Arthur Schulz, Peter Lunkenheimer, Maryana Kraft, Thomas Bergler, Harald Oberhofer, Dirk Volkmer   +6 more
wiley   +1 more source

Exciton transport in amorphous polymers and the role of morphology and thermalisation

New Journal of Physics, 2021
Understanding the transport mechanism of electronic excitations in conjugated polymers is key to advancing organic optoelectronic applications, such as solar cells, organic light-emitting diodes and flexible electronics. While crystalline polymers can be
Francesco Campaioli, Jared H Cole
doaj   +1 more source

Bias‐Free Highly Efficient and Stable Dye‐Sensitized Photoelectrochemical Cells via Cascade Charge Transfer

Advanced Functional Materials, EarlyView.
A buried‐junction DSPEC design is introduced that leverages cascade charge transfer to enhance efficiency, stability, and versatility. This approach facilitates effective charge transfer and minimizes recombination losses, leading to significant improvements.
Jun‐Hyeok Park, Kyounglim Kim, Jinyoung Lee, Sarang Kim, Gwangsu Yoon, So Yeon Yoon, Jeong Kyeong Lee, Ji‐Wook Jang, Tae‐Hyuk Kwon   +8 more
wiley   +1 more source

A Quantum Finite Automata Approach to Modeling the Chemical Reactions

Frontiers in Physics, 2020
In recent years, the modeling interest has increased significantly from molecular level to atomic and quantum levels. Computational chemistry plays a significant role in designing computational models for the operation and simulation of systems ranging ...
Amandeep Singh Bhatia, Shenggen Zheng
doaj   +1 more source

Demon-like Algorithmic Quantum Cooling and its Realization with Quantum Optics [PDF]

, 2012
The simulation of low-temperature properties of many-body systems remains one of the major challenges in theoretical and experimental quantum information science.
A Aspuru-Guzik, A Lupascu, Alán Aspuru-Guzik, B Kraus, BP Lanyon, Chuan-Feng Li, D Aharonov, D Poulin, DP DiVincenzo, E Farhi, F Verstraete, GA Álvarez, Guang-Can Guo, H Weimer, I Buluta, I Kassal, I Kassal, J Baugh, J Casanova, J Zhang, Jin-Shi Xu, JT Barreiro, LJ Schulman, M-H Yung, Man-Hong Yung, PO Boykin, RP Feynman, S Lloyd, S Takahashi, S Toyabe, Sergio Boixo, SP Jordan, T-C Wei, W-B Gao, X-Q Zhou, Xiao-Ye Xu, Y Elias, Zheng-Wei Zhou   +37 more
core   +2 more sources

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