Results 21 to 30 of about 725,727 (302)
Chemical Reactivity as Described by Quantum Chemical Methods [PDF]
International Journal of Molecular Sciences, 2002 Density Functional Theory is situated within the evolution of Quantum Chemistry as a facilitator of computations and a provider of new, chemical insights. The importance of the latter branch of DFT, conceptual DFT is highlighted following Parr's dictum "to calculate a molecule is not to understand it".
Geerlings, Paul, De Proft, Frank
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Quantum Chemical Studies of Light Harvesting [PDF]
Chemical Reviews, 2016 The design of optimal light-harvesting (supra)molecular systems and materials is one of the most challenging frontiers of science. Theoretical methods and computational models play a fundamental role in this difficult task, as they allow the establishment of structural blueprints inspired by natural photosynthetic organisms that can be applied to the ...
Curutchet, Carles, MENNUCCI, BENEDETTA
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NV-plasmonics: modifying optical emission of an NV− center via plasmonic metal nanoparticles
Nanophotonics, 2022 The nitrogen-vacancy (NV) center in diamond is very sensitive to magnetic and electric fields, strain, and temperature. In addition, it is possible to optically interrogate individual defects, making it an ideal quantum-limited sensor with nanoscale ...
Hapuarachchi Harini +2 more
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Quantum walks of correlated particles [PDF]
, 2010 Quantum walks of correlated particles offer the possibility to study large-scale quantum interference, simulate biological, chemical and physical systems, and a route to universal quantum computation.
A. Peruzzo +26 more
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Ab initio calculation of energy levels for phosphorus donors in silicon
Scientific Reports, 2017 The s manifold energy levels for phosphorus donors in silicon are important input parameters for the design and modeling of electronic devices on the nanoscale. In this paper we calculate these energy levels from first principles using density functional
J. S. Smith +7 more
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High-Throughput Computational Screening for Bipolar Magnetic Semiconductors
Research, 2022 Searching ferromagnetic semiconductor materials with electrically controllable spin polarization is a long-term challenge for spintronics. Bipolar magnetic semiconductors (BMS), with valence and conduction band edges fully spin polarized in different ...
Haidi Wang +3 more
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An Overview on Carbon Quantum Dots Optical and Chemical Features
Molecules, 2023 Carbon quantum dots are the materials of a new era with astonishing properties such as high photoluminescence, chemical tuneability and high biocompatibility.
Marco Giuseppe Giordano +3 more
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Variational Quantum Simulation of Chemical Dynamics with Quantum Computers
Journal of Chemical Theory and Computation, 2022 Classical simulation of real-space quantum dynamics is challenging due to the exponential scaling of computational cost with system dimensions. Quantum computer offers the potential to simulate quantum dynamics with polynomial complexity; however, existing quantum algorithms based on the split-operator techniques require large-scale fault-tolerant ...
Chee-Kong Lee +3 more
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Coulomb drag and depinning in bilinear Josephson junction arrays
New Journal of Physics, 2017 Coulomb drag and depinning are electronic transport phenomena that occur in low-dimensional nanostructures. Recently, both phenomena have been reported in bilinear Josephson junction arrays.
Samuel A Wilkinson +2 more
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Frontiers in Physics, 2022 The combination of laser-induced breakdown spectroscopy and energy dispersive X-ray fluorescence spectroscopy in the coal quality analysis was reported formerly.
Yu Bai +16 more
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