Results 51 to 60 of about 2,867,791 (321)
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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Simulating chemistry using quantum computers [PDF]
, 2010 The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on conventional computers ...
Alejandro Perdomo-Ortiz +14 more
core +2 more sources
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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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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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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Quantum dot-labelled polymer beads by suspension polymerisation [PDF]
, 2003 CdSe quantum dots with polymerisable ligands have been incorporated into polystyrene beads, via a suspension polymerisation reaction, as a first step towards the optical encoding of solid supports for application in solid phase organic ...
Cummins, Siobhan S. +7 more
core +2 more sources
Aspects of integrability in a classical model for non-interacting fermionic fields [PDF]
, 2015 In this work we investigate the issue of integrability in a classical model for noninteracting fermionic fields. This model is constructed via classical-quantum correspondence obtained from the semiclassical treatment of the quantum system.
Engl, Thomas +3 more
core +2 more sources
Journal of Chemical Physics, 2021 Community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, and interoperable interfaces that work with existing community codes to provide more functionality and composability than could be achieved with a single ...
Daniel G. A. Smith +47 more
semanticscholar +1 more source