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Quantum Indistinguishability in Chemical Reactions [PDF]

Proceedings of the National Academy of Sciences, 2017
Quantum indistinguishability plays a crucial role in many low-energy physical phenomena, from quantum fluids to molecular spectroscopy. It is, however, typically ignored in most high temperature processes, particularly for ionic coordinates, implicitly ...
Fisher, Matthew P. A., Radzihovsky, Leo
core   +8 more sources

Optimization of VQE-UCC Algorithm Based on Spin State Symmetry

Frontiers in Physics, 2021
The accurate calculation of molecular energy spectra, a very complicated work, is of importance in many applied fields. Relying on the VQE-UCC algorithm, it is very possible to calculate the molecular energy spectrum on a noisy intermediate scale quantum
Qing Guo, Qing Guo, Ping-Xing Chen, Ping-Xing Chen   +3 more
doaj   +1 more source

Evaluating a Novel Theoretical Strategy for the Screening DES(s) for Potential Application in EOR Processes Using Quantum Mechanics Calculations

Chemistry Proceedings, 2023
Green solvents like DES have gained tremendous attention and have been employed for many applications, as industries are now geared toward adopting green materials technologies to contain the effects of climate change, environmental pollution, and global
Maryann I. Uzochukwu, Toyese Oyegoke, Raheem O. Momoh, Muhammed T. Isa, Suleiman M. Shuwa, Baba Y. Jibril   +5 more
doaj   +1 more source

The Quantum Chemical Investigation on the Structure-Activity Relationship of a Schiff Base Corrosion Inhibitor

Medžiagotyra, 2023
This study investigated the relationship between the molecular structure and the corrosion inhibition efficiency of three corrosion inhibitors for steel in acidic media using the DFT method.
Hong JU, Di ZHU, Shufa LIU, Hanzhi LI
doaj   +1 more source

Simulating the fabrication of aluminium oxide tunnel junctions

npj Quantum Information, 2021
Aluminium oxide (AlO x ) tunnel junctions are important components in a range of nanoelectric devices including superconducting qubits where they can be used as Josephson junctions. While many improvements in the reproducibility and reliability of qubits
M. J. Cyster, J. S. Smith, N. Vogt, G. Opletal, S. P. Russo, J. H. Cole   +5 more
doaj   +1 more source

Applications of quantum computing for investigations of electronic transitions in phenylsulfonyl-carbazole TADF emitters

npj Computational Materials, 2021
A quantum chemistry study of the first singlet (S 1) and triplet (T 1) excited states of phenylsulfonyl-carbazole compounds, proposed as useful thermally activated delayed fluorescence (TADF) emitters for organic light emitting diode (OLED) applications,
Qi Gao, Gavin O. Jones, Mario Motta, Michihiko Sugawara, Hiroshi C. Watanabe, Takao Kobayashi, Eriko Watanabe, Yu-ya Ohnishi, Hajime Nakamura, Naoki Yamamoto   +9 more
doaj   +1 more source

Oxide Materials for Thermoelectric Conversion

Molecules, 2023
Thermoelectric technology has emerged as a prominent area of research in the past few decades for harnessing waste heat and improving the efficiency of next-generation renewable energy technologies.
Yucen Liu, Jun Zhi, Wannuo Li, Qian Yang, Long Zhang, Yuqiao Zhang   +5 more
doaj   +1 more source

Electrochemical Reduction and Voltammetric Sensing of Lindane at the Carbon (Glassy and Pencil) Electrodes

Electrochem, 2022
In the agricultural field, pesticides are used tremendously to shield our crops from insects, weeds, and diseases. Only a small percentage of pesticides employed reach their intended target, and the remainder passes through the soil, contaminating ground
Nibedita Swain, Isha Soni, Pankaj Kumar, Gururaj Kudur Jayaprakash   +3 more
doaj   +1 more source

Bifunctional Single-Atom Cobalt Electrocatalysts with Dense Active Sites Prepared via a Silica Xerogel Strategy for Rechargeable Zinc–Air Batteries

Nanomaterials, 2022
The N-doped cobalt-based (Co) bifunctional single atom catalyst (SAC) has emerged as one of the most promising candidates to substitute noble metal-based catalysts for highly efficient bifunctionality.
Lijuan Wang, Zixiang Xu, Tingyu Peng, Maosong Liu, Long Zhang, Jianming Zhang   +5 more
doaj   +1 more source

Functionalized Silicon Electrodes Toward Electrostatic Catalysis

Frontiers in Chemistry, 2021
Oriented external electric fields are now emerging as “smart effectors” of chemical changes. The key challenges in experimentally studying electrostatic catalysis are (i) controlling the orientation of fields along the reaction axis and (ii) finely ...
Long Zhang, Long Zhang, Xiaohua Yang, Shun Li, JianMing Zhang   +4 more
doaj   +1 more source