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Physical chemistry education - The 2014 themed issue of chemistry education research and practice

LUMAT, 2015
The July 2014 issue of the Chemistry Education Research and Practice is dedicated to physical chemistry education. Major sub-themes are: the role of controversies in PC education, quantum chemistry, chemical thermodynamics (including a review of research
Georgios Tsaparlis, Odilla E. Finlayson
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A Full Quantum Eigensolver for Quantum Chemistry Simulations

Research, 2020
Quantum simulation of quantum chemistry is one of the most compelling applications of quantum computing. It is of particular importance in areas ranging from materials science, biochemistry, and condensed matter physics.
Shijie Wei, Hang Li, GuiLu Long
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Quantum simulation of preferred tautomeric state prediction

npj Quantum Information, 2023
Prediction of tautomers plays an essential role in computer-aided drug discovery. However, it remains a challenging task nowadays to accurately predict the canonical tautomeric form of a given drug-like molecule.
Yu Shee, Tzu-Lan Yeh, Jen-Yueh Hsiao, Ann Yang, Yen-Chu Lin, Min-Hsiu Hsieh   +5 more
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COMPUTAÇÃO QUÂNTICA EM QUÍMICA [PDF]

Química Nova
QUANTUM COMPUTING IN CHEMISTRY. Quantum computing offers transformative potential for quantum chemistry, enabling the exploration of complex molecular simulations with unprecedented accuracy.
Caio M. Porto, Matheus S. Fonseca, Guilherme de S. T. Morais, Celso J. Villas-Boas, Rene A. Nome, Nelson H. Morgon   +5 more
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Deep variational quantum eigensolver for excited states and its application to quantum chemistry calculation of periodic materials

Physical Review Research, 2021
A programmable quantum device that has a large number of qubits without fault-tolerance has emerged recently. Variational quantum eigensolver (VQE) is one of the most promising ways to utilize the computational power of such devices to solve problems in ...
Kaoru Mizuta, Mikiya Fujii, Shigeki Fujii, Kazuhide Ichikawa, Yutaka Imamura, Yukihiro Okuno, Yuya O. Nakagawa   +6 more
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Regarding certain stages of the development of quantum chemistry in Russia: Experience from the Ya.K. Syrkin Department of Physical Chemistry of the M.V. Lomonosov Institute of Fine Chemical Technologies

Тонкие химические технологии, 2023
Objectives. To analyze the history of the development of quantum chemistry and software for quantum chemical calculations in Russia at the Ya.K. Syrkin Department of Physical Chemistry of the M.V.
K. V. Bozhenko
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Geometric quantum adiabatic methods for quantum chemistry

Physical Review Research, 2022
Quantum algorithms have been successfully applied in quantum chemistry to obtain the ground-state energy of small molecules. Although accurate near the equilibrium geometry, the results can become unreliable when the chemical bonds are broken at large ...
Hongye Yu (余泓烨), Deyu Lu, Qin Wu, Tzu-Chieh Wei   +3 more
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O ensino de química quântica e o computador na perspectiva de projetos The teaching of quantum chemistry and the computer from the perspective projects

Química Nova, 2005
This paper aims to discuss and reflect about the use of computers in the teaching of Quantum Chemistry. A course on Computational Quantum Chemistry concentrating on Medicinal Chemistry projects was developed for undergraduate and graduate students.
Agnaldo Arroio, Káthia M. Honório, Karen C. Weber, Paula Homem-de-Mello, Albérico B. F. da Silva   +4 more
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Chemists Without Knowing It?

Substantia, 2022
This paper considers aspects of the chemistry-physics relationship from a historical perspective and with a focus on the entrance of quantum mechanics in twentieth-century chemistry.
Helge Kragh
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A Química Quântica na compreensão de teorias de Química Orgânica The Quantum Chemistry in the understanding of theories of Organic Chemistry

Química Nova, 2010
Quantum chemical calculations were performed in order to obtain molecular properties such as electronic density, dipole moment, atomic charges, and bond lengths, which were compared to qualitative results based on the theories of the organic chemistry ...
Régis Casimiro Leal, José Machado Moita Neto, Francisco das Chagas Alves Lima, Chistiane Mendes Feitosa   +3 more
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