Results 31 to 40 of about 2,867,791 (321)
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 +5 more
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Inverse Quantum Chemistry: Concepts and Strategies for Rational Compound Design [PDF]
, 2014 The rational design of molecules and materials is becoming more and more important. With the advent of powerful computer systems and sophisticated algorithms, quantum chemistry plays an important role in rational design.
Reiher, Markus, Weymuth, Thomas
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Quantum Algorithms for Quantum Chemistry and Quantum Materials Science. [PDF]
Chemical Reviews, 2020 As we begin to reach the limits of classical computing, quantum computing has emerged as a technology that has captured the imagination of the scientific world.
B. Bauer +3 more
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COMPUTAÇÃO QUÂNTICA EM QUÍMICA [PDF]
Química NovaQUANTUM COMPUTING IN CHEMISTRY. Quantum computing offers transformative potential for quantum chemistry, enabling the exploration of complex molecular simulations with unprecedented accuracy.
Caio M. Porto +5 more
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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 +6 more
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Spiers Memorial Lecture: Quantum chemistry, classical heuristics, and quantum advantage. [PDF]
Faraday discussionsWe describe the problems of quantum chemistry, the intuition behind classical heuristic methods used to solve them, a conjectured form of the classical complexity of quantum chemistry problems, and the subsequent opportunities for quantum advantage. This
Garnet Kin-Lic Chan
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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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Strong light-matter coupling in quantum chemistry and quantum photonics
Nanophotonics, 2018 In this article, we review strong light-matter coupling at the interface of materials science, quantum chemistry, and quantum photonics. The control of light and heat at thermodynamic limits enables exciting new opportunities for the rapidly converging ...
Flick Johannes +2 more
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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) +3 more
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Differentiable matrix product states for simulating variational quantum computational chemistry [PDF]
Quantum, 2023 Quantum Computing is believed to be the ultimate solution for quantum chemistry problems. Before the advent of large-scale, fully fault-tolerant quantum computers, the variational quantum eigensolver (VQE) is a promising heuristic quantum algorithm to ...
Chu Guo +3 more
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