Results 11 to 20 of about 3,389,396 (288)
Chemistry and Quantum Mechanics [PDF]
Journal of the Chinese Chemical Society, 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. We show that quantum mechanics must be viewed as a collection of methods, numbering at least thirteen, that one might ...
J. F., Ogilvie
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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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Engineering bandgap of CsPbI3 over 1.7 eV with enhanced stability and transport properties
iScience, 2021 Summary: Potential multijunction application of CsPbI3 perovskite with silicon solar cells to reach efficiencies beyond the Shockley-Queisser limit motivates tremendous efforts to improve its phase stability and further enlarge its band gap between 1.7 ...
Shumao Xu +3 more
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Electrocatalysis with quantum chemistry [PDF]
EPJ Web of Conferences, 2022 The following article presents a brief introduction to modeling an electrochemical reaction. Two crucial concepts, oxidation-reduction and acid-base reactions, are briefly illustrated to understand the structural changes of the electro-catalyst.
Bhattacharyya Kalishankar
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Towards practical and massively parallel quantum computing emulation for quantum chemistry
npj Quantum Information, 2023 Quantum computing is moving beyond its early stage and seeking for commercial applications in chemical and biomedical sciences. In the current noisy intermediate-scale quantum computing era, the quantum resource is too scarce to support these ...
Honghui Shang +7 more
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Improving quantum algorithms for quantum chemistry [PDF]
Quantum Information and Computation, 2015 We present several improvements to the standard Trotter-Suzuki based algorithms used in the simulation of quantum chemistry on a quantum computer. First, we modify how Jordan-Wigner transformations are implemented to reduce their cost from linear or logarithmic in the number of orbitals to a constant.
Matthew B. Hastings +3 more
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QREChem: quantum resource estimation software for chemistry applications
Frontiers in Quantum Science and Technology, 2023 As quantum hardware continues to improve, more and more application scientists have entered the field of quantum computing. However, even with the rapid improvements in the last few years, quantum devices, especially for quantum chemistry applications ...
Matthew Otten +7 more
doaj +1 more source
Topological quantum chemistry [PDF]
Nature, 2017 The past decade's apparent success in predicting and experimentally discovering distinct classes of topological insulators (TIs) and semimetals masks a fundamental shortcoming: out of 200,000 stoichiometric compounds extant in material databases, only several hundred of them are topologically nontrivial.
Bradlyn, Barry +7 more
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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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Multiscale quantum algorithms for quantum chemistry
Chemical Science, 2023 We propose a multiscale quantum computing framework suitable for efficient simulations of complex chemical systems on near-term quantum devices.
Huan Ma +5 more
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