Results 41 to 50 of about 2,318,291 (294)
Quantum chemistry structures and properties of 134 kilo molecules
Scientific Data, 2014 Computational de novo design of new drugs and materials requires rigorous and unbiased exploration of chemical compound space. However, large uncharted territories persist due to its size scaling combinatorially with molecular size.
R. Ramakrishnan +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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The MRCC program system: Accurate quantum chemistry from water to proteins.
Journal of Chemical Physics, 2020 MRCC is a package of ab initio and density functional quantum chemistry programs for accurate electronic structure calculations. The suite has efficient implementations of both low- and high-level correlation methods, such as second-order Møller-Plesset (
Mihály Kállay +16 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 band gaps of semiconductors with quantum chemistry [PDF]
EPJ Web of Conferences, 2020 The following article gives a brief introduction to quantum chemistry and its application to the prediction of band gaps of inorganic and organic semiconductors.
Dittmer Anneke
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Gas-phase Chemistry in the Interstellar Medium: The Role of Laboratory Astrochemistry
Frontiers in Astronomy and Space Sciences, 2022 “Who” and how? In this simple question the complexity of the interstellar chemistry is encapsulated. “Who” refers to what molecules are present in the interstellar medium (ISM) and “how” to the mechanisms that led to their formation.
Cristina Puzzarini
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Quantum Chemistry Calculations for Metabolomics
Chemical Reviews, 2021 A primary goal of metabolomics studies is to fully characterize the small-molecule composition of complex biological and environmental samples. However, despite advances in analytical technologies over the past two decades, the majority of small ...
R. Borges +14 more
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Application of fermionic marginal constraints to hybrid quantum algorithms
New Journal of Physics, 2018 Many quantum algorithms, including recently proposed hybrid classical/quantum algorithms, make use of restricted tomography of the quantum state that measures the reduced density matrices, or marginals, of the full state.
Nicholas C Rubin +2 more
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Hybrid Quantum-Classical Eigensolver without Variation or Parametric Gates
Quantum Reports, 2021 The use of near-term quantum devices that lack quantum error correction, for addressing quantum chemistry and physics problems, requires hybrid quantum-classical algorithms and techniques. Here, we present a process for obtaining the eigenenergy spectrum
Pejman Jouzdani, Stefan Bringuier
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