Results 31 to 40 of about 3,389,396 (288)
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) +3 more
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Sustainable Packaging of Quantum Chemistry Software with the Nix Package Manager [PDF]
, 2021 The installation of quantum chemistry software packages is commonly done manually and can be a time-consuming and complicated process. An update of the underlying Linux system requires a reinstallation in many cases and can quietly break software ...
Markus Kowalewski +4 more
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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 +4 more
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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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Deep Neural Network Assisted Quantum Chemistry Calculations on Quantum Computers [PDF]
, 2023 The variational quantum eigensolver (VQE) is a widely employed method to solve electronic structure problems on the current noisy intermediate-scale quantum (NISQ) devices.
Sharma S. R. K. C., Yamijala +3 more
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ChemVox: Voice-Controlled Quantum Chemistry [PDF]
, 2020 Over the last decade, artificial intelligence has been propelled forward by advances in machine learning algorithms and computational hardware, opening up myriad new avenues for scientific research. Nevertheless, virtual assistants and voice control have
Umberto, Raucci +5 more
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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 +3 more
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Predicting DNA Reactions with a Quantum Chemistry-Based Deep Learning Model. [PDF]
Adv Sci (Weinh)DNA reactions are crucial in biology, synthetic biology, and DNA computing. Accurate prediction of thermodynamic and kinetic parameters is vital for understanding molecular interactions and designing functional DNA-based systems.
Wang L +7 more
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The MolSSI QCArchive Project: An Open-Source Platform to Compute, Organize, and Share Quantum Chemistry Data [PDF]
, 2020 The Molecular Sciences Software Institute\u27s (MolSSI) Quantum Chemistry Archive (QCArchive) project is an umbrella name that covers both a central server hosted by MolSSI for community data and the Python-based software infrastructure that powers ...
Doaa, Altarawy +7 more
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