The Experts below are selected from a list of 419319 Experts worldwide ranked by ideXlab platform
George C Schatz - One of the best experts on this subject based on the ideXlab platform.
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Electronic Structure methods for studying surface enhanced raman scattering
Chemical Society Reviews, 2008Co-Authors: Lasse Jensen, Christine M Aikens, George C SchatzAbstract:This critical review highlights recent advances in using Electronic Structure methods to study surface-enhanced Raman scattering. Examples showing how Electronic Structure methods, in particular time-dependent density functional theory, can be used to gain microscopic insights into the enhancement mechanism are presented (150 references).
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Electronic Structure methods for studying surface-enhanced Raman scattering.
Chemical Society reviews, 2008Co-Authors: Lasse Jensen, Christine M Aikens, George C SchatzAbstract:This critical review highlights recent advances in using Electronic Structure methods to study surface-enhanced Raman scattering. Examples showing how Electronic Structure methods, in particular time-dependent density functional theory, can be used to gain microscopic insights into the enhancement mechanism are presented (150 references).
Sabre Kais - One of the best experts on this subject based on the ideXlab platform.
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quantum machine learning for Electronic Structure calculations
Nature Communications, 2018Co-Authors: Sabre KaisAbstract:Considering recent advancements and successes in the development of efficient quantum algorithms for Electronic Structure calculations—alongside impressive results using machine learning techniques for computation—hybridizing quantum computing with machine learning for the intent of performing Electronic Structure calculations is a natural progression. Here we report a hybrid quantum algorithm employing a restricted Boltzmann machine to obtain accurate molecular potential energy surfaces. By exploiting a quantum algorithm to help optimize the underlying objective function, we obtained an efficient procedure for the calculation of the Electronic ground state energy for a small molecule system. Our approach achieves high accuracy for the ground state energy for H2, LiH, H2O at a specific location on its potential energy surface with a finite basis set. With the future availability of larger-scale quantum computers, quantum machine learning techniques are set to become powerful tools to obtain accurate values for Electronic Structures. With the rapid development of quantum computers, quantum machine learning approaches are emerging as powerful tools to perform Electronic Structure calculations. Here, the authors develop a quantum machine learning algorithm, which demonstrates significant improvements in solving quantum many-body problems.
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quantum machine learning for Electronic Structure calculations
arXiv: Quantum Physics, 2018Co-Authors: Rongxin Xia, Sabre KaisAbstract:Considering recent advancements and successes in the development of efficient quantum algorithms for Electronic Structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing quantum computing with machine learning for the intent of performing Electronic Structure calculations is a natural progression. Here we report a hybrid quantum algorithm employing a restricted Boltzmann machine to obtain accurate molecular potential energy surfaces. By exploiting a quantum algorithm to help optimize the underlying objective function, we obtained an efficient procedure for the calculation of the Electronic ground state energy for a small molecule system. Our approach achieves high accuracy for the ground state energy for H$_2$, LiH, H$_2$O at a specific location on its potential energy surface with a finite basis set. With the future availability of larger-scale quantum computers, quantum machine learning techniques are set to become powerful tools to obtain accurate values for Electronic Structures.
Huiming Cheng - One of the best experts on this subject based on the ideXlab platform.
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unique Electronic Structure induced high photoreactivity of sulfur doped graphitic c3n4
Journal of the American Chemical Society, 2010Co-Authors: Gang Liu, Ping Niu, Chenghua Sun, Sean C Smith, Zhigang Chen, Huiming ChengAbstract:Electronic Structure intrinsically controls the light absorbance, redox potential, charge-carrier mobility, and consequently, photoreactivity of semiconductor photocatalysts. The conventional approach of modifying the Electronic Structure of a semiconductor photocatalyst for a wider absorption range by anion doping operates at the cost of reduced redox potentials and/or charge-carrier mobility, so that its photoreactivity is usually limited and some important reactions may not occur at all. Here, we report sulfur-doped graphitic C(3)N(4) (C(3)N(4-x)S(x)) with a unique Electronic Structure that displays an increased valence bandwidth in combination with an elevated conduction band minimum and a slightly reduced absorbance. The C(3)N(4-x)S(x) shows a photoreactivity of H(2) evolution 7.2 and 8.0 times higher than C(3)N(4) under lambda > 300 and 420 nm, respectively. More strikingly, the complete oxidation process of phenol under lambda > 400 nm can occur for sulfur-doped C(3)N(4), which is impossible for C(3)N(4) even under lambda > 300 nm. The homogeneous substitution of sulfur for lattice nitrogen and a concomitant quantum confinement effect are identified as the cause of this unique Electronic Structure and, consequently, the excellent photoreactivity of C(3)N(4-x)S(x). The results acquired may shed light on general doping strategies for designing potentially efficient photocatalysts.
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unique Electronic Structure induced high photoreactivity of sulfur doped graphitic c3n4
Journal of the American Chemical Society, 2010Co-Authors: Sean C Smith, Zhigang Chen, G Q Lu, Huiming ChengAbstract:Electronic Structure intrinsically controls the light absorbance, redox potential, charge-carrier mobility, and consequently, photoreactivity of semiconductor photocatalysts. The conventional approach of modifying the Electronic Structure of a semiconductor photocatalyst for a wider absorption range by anion doping operates at the cost of reduced redox potentials and/or charge-carrier mobility, so that its photoreactivity is usually limited and some important reactions may not occur at all. Here, we report sulfur-doped graphitic C3N4 (C3N4−xSx) with a unique Electronic Structure that displays an increased valence bandwidth in combination with an elevated conduction band minimum and a slightly reduced absorbance. The C3N4−xSx shows a photoreactivity of H2 evolution 7.2 and 8.0 times higher than C3N4 under λ > 300 and 420 nm, respectively. More strikingly, the complete oxidation process of phenol under λ > 400 nm can occur for sulfur-doped C3N4, which is impossible for C3N4 even under λ > 300 nm. The homoge...
Christine M Aikens - One of the best experts on this subject based on the ideXlab platform.
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Electronic Structure of ligand passivated gold and silver nanoclusters
Journal of Physical Chemistry Letters, 2011Co-Authors: Christine M AikensAbstract:Gold and silver nanoclusters have unique molecule-like Electronic Structure and a nonzero HOMO-LUMO gap. Recent advances in X-ray crystal Structure determination have led to a new understanding of the geometric Structure of gold nanoparticles, with significant implications for Electronic Structure. The superatom model has been effectively employed to explain properties such as one- and two-photon optical absorption, circular dichroism, EPR spectra, and Electronic effects introduced by nanoparticle doping. Future investigations may also lead to an understanding of nanoparticle luminescence, excited-state dynamics, and the metallic to molecular transition.
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Electronic Structure methods for studying surface enhanced raman scattering
Chemical Society Reviews, 2008Co-Authors: Lasse Jensen, Christine M Aikens, George C SchatzAbstract:This critical review highlights recent advances in using Electronic Structure methods to study surface-enhanced Raman scattering. Examples showing how Electronic Structure methods, in particular time-dependent density functional theory, can be used to gain microscopic insights into the enhancement mechanism are presented (150 references).
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Electronic Structure methods for studying surface-enhanced Raman scattering.
Chemical Society reviews, 2008Co-Authors: Lasse Jensen, Christine M Aikens, George C SchatzAbstract:This critical review highlights recent advances in using Electronic Structure methods to study surface-enhanced Raman scattering. Examples showing how Electronic Structure methods, in particular time-dependent density functional theory, can be used to gain microscopic insights into the enhancement mechanism are presented (150 references).
Lasse Jensen - One of the best experts on this subject based on the ideXlab platform.
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Electronic Structure methods for studying surface enhanced raman scattering
Chemical Society Reviews, 2008Co-Authors: Lasse Jensen, Christine M Aikens, George C SchatzAbstract:This critical review highlights recent advances in using Electronic Structure methods to study surface-enhanced Raman scattering. Examples showing how Electronic Structure methods, in particular time-dependent density functional theory, can be used to gain microscopic insights into the enhancement mechanism are presented (150 references).
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Electronic Structure methods for studying surface-enhanced Raman scattering.
Chemical Society reviews, 2008Co-Authors: Lasse Jensen, Christine M Aikens, George C SchatzAbstract:This critical review highlights recent advances in using Electronic Structure methods to study surface-enhanced Raman scattering. Examples showing how Electronic Structure methods, in particular time-dependent density functional theory, can be used to gain microscopic insights into the enhancement mechanism are presented (150 references).
