Results 11 to 20 of about 3,910,302 (248)
The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age [PDF]
, 2011 Computational Quantum Chemistry has developed into a powerful, efficient, reliable and increasingly routine tool for exploring the structure and properties of small to medium sized molecules.
Echenique P +36 more
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Localized Quantum Chemistry on Quantum Computers [PDF]
, 2022 Quantum chemistry calculations of large, strongly correlated systems are typically limited by the computation cost that scales exponentially with the size of the system. Quantum algorithms, designed specifically for quantum computers, can alleviate this,
Matthew , Otten +5 more
core +2 more sources
Chemistry and Quantum Mechanics [PDF]
, 2021 Of quantum physics, quantum chemistry and quantum mechanics, the latter is least useful for both chemical education and the practice of chemistry as a science concerned with the reactions and properties of chemical substances.
J. F., Ogilvie
core +1 more source
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
core +1 more source
Massively Scalable Workflows for Quantum Chemistry: BIGCHEM and CHEMCLOUD [PDF]
, 2023 Electronic structure theory, i.e. quantum chemistry, is the fundamental building block for many problems in computational chemistry. We present a new distributed computing framework (BIGCHEM) which allows efficient solution of many quantum chemistry ...
Colton B., Hicks, Todd J., Martinez
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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
core +1 more source
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
doaj +1 more source
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
doaj +1 more source
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
doaj +1 more source
Many-Worlds QM Tested by Quantum Chemistry: a New Kind of Reaction Rate [PDF]
, 2021 Quantum chemists have recorded a huge number of data points which standard quantum mechanics cannot interpret. Many-Worlds quantum mechanics can. Many-Worlds quantum mechanics differs from standard quantum mechanics because in Many-Worlds, the wave ...
Frank, Tipler
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