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    Academic Journals

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• Select Exploring the Relationship between Reactivity and Electronic Structure in Isorhodanine Derivatives Using Computer Simulations.

  1

  Exploring the Relationship between Reactivity and Electronic Structure in Isorhodanine Derivatives Using Computer Simulations.

  Authors:Michal Michalski and Slawomir BerskiFrom:Molecules (Basel) (Vol. 28, Issue 5) Peer-Reviewed

  Mar. 20237,111 words Article 1380LThe electronic structure and reactivity of 22 isorhodanine (IsRd) derivatives in the Diels–Alder reaction with dimethyl maleate (DMm) were investigated under two different environments (gas phase and continuous solvent...
• Select Effect of Bi[sup.3+] Doping on the Electronic Structure and Thermoelectric Properties of (Sr[sub.0.889-x]La[sub.0.111]Bi[sub.x])TiO[sub.2.963]: First-Principles Calculations.

  2

  Effect of Bi[sup.3+] Doping on the Electronic Structure and Thermoelectric Properties of (Sr[sub.0.889-x]La[sub.0.111]Bi[sub.x])TiO[sub.2.963]: First-Principles Calculations.

  Authors:Lingyun Gong, Ping Zhang, Zhihao Lou, Ziyao Wei, Zhuozhao Wu, Jie Xu, et al.From:Crystals (Vol. 13, Issue 2) Peer-Reviewed

  Jan. 20238,591 words Article 1340LThe electronic structure and thermoelectric properties of Bi3+-doped (Sr0.889-xLa0.111Bix)TiO2.963 were studied by the first principles method. Doping Bi3+ can increase the cell parameters, cell asymmetry and band gap....
• Select Effect of Confinement and Coulomb Interactions on the Electronic Structure of the (111) LaAlO[sub.3]/SrTiO[sub.3] Interface.

  3

  Effect of Confinement and Coulomb Interactions on the Electronic Structure of the (111) LaAlO[sub.3]/SrTiO[sub.3] Interface.

  Authors:Mattia Trama, Vittorio Cataudella, Carmine Antonio Perroni, Francesco Romeo, and Roberta CitroFrom:Nanomaterials (Vol. 13, Issue 5) Peer-Reviewed

  Feb. 20236,243 words Article 1410LA tight binding supercell approach is used for the calculation of the electronic structure of the (111) LaAlO3/SrTiO3 interface. The confinement potential at the interface is evaluated solving a discrete Poisson equation...
• Select Electronic Structure Calculations on Endohedral Complexes of Fullerenes: Reminiscences and Prospects.

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  Electronic Structure Calculations on Endohedral Complexes of Fullerenes: Reminiscences and Prospects.

  Author:Jerzy CioslowskiFrom:Molecules (Basel) (Vol. 28, Issue 3) Peer-Reviewed

  Feb. 202310,801 words Article 1600LThe history of electronic structure calculations on the endohedral complexes of fullerenes is reviewed. First, the long road to the isolation of new allotropes of carbon that commenced with the seminal organic syntheses...
• Select Study Results from Institute of Electronic Structure & Laser in the Area of Biohybrids Reported [Ph Responsive Biohybrid Bsa-poly(Dpa) Nanoparticles for Interlysosomal Drug Delivery].

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  Study Results from Institute of Electronic Structure & Laser in the Area of Biohybrids Reported [Ph Responsive Biohybrid Bsa-poly(Dpa) Nanoparticles for Interlysosomal Drug Delivery].

  From:Obesity, Fitness & Wellness Week

  Nov. 5, 2022412 words Article 1610L2022 NOV 5 (NewsRx) -- By a News Reporter-Staff News Editor at Obesity, Fitness & Wellness Week -- Data detailed on Biotechnology - Biohybrids have been presented. According to news reporting originating from Iraklion,...
• Select Reports Summarize Cancer Research Study Results from Zhengzhou University (Tuning Asymmetric Electronic Structure Endows Carbon Dots With Unexpected Huge Stokes Shift for High Contrast In Vivo Imaging).

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  Reports Summarize Cancer Research Study Results from Zhengzhou University (Tuning Asymmetric Electronic Structure Endows Carbon Dots With Unexpected Huge Stokes Shift for High Contrast In Vivo Imaging).

  From:Obesity, Fitness & Wellness Week

  Oct. 22, 2022496 words Report 1540L2022 OCT 22 (NewsRx) -- By a News Reporter-Staff News Editor at Obesity, Fitness & Wellness Week -- Investigators publish new report on Cancer Research. According to news originating from Zhengzhou, People's Republic of...
• Select Effect of the Push–Pull Electronic Structure of Nonfullerene Acceptor Molecules on the Interfacial Charge Dynamics in Heterojunction Organic Solar Cells.

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  Effect of the Push–Pull Electronic Structure of Nonfullerene Acceptor Molecules on the Interfacial Charge Dynamics in Heterojunction Organic Solar Cells.

  Authors:Lingxia Xu, Yiwen Ji, Xinyu Mu, Wenjing Wang, Luxia Wang, and Kun GaoFrom:Advanced Energy and Sustainability Research (Vol. 3, Issue 12) Peer-Reviewed

  Dec. 20224,909 words Article 1780LNonfullerene acceptor (NFA) molecules have attracted significant attention in high‐efficient heterojunction organic solar cells (OSCs) due to their push–pull electronic structures. Herein, using a universal quantum model...
• Select SPIN-ORBIT INTERACTION EFFECT ON SURFACE ELECTRONIC STRUCTURE OF Gd[X.sub.2][Si.sub.2] COMPOUND.

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  SPIN-ORBIT INTERACTION EFFECT ON SURFACE ELECTRONIC STRUCTURE OF Gd[X.sub.2][Si.sub.2] COMPOUND.

  Authors:A.Yu. Vyazovskaya and V.M. KuznetsovFrom:Russian Physics Journal (Vol. 64, Issue 8) Peer-Reviewed

  Feb. 10, 20224,199 words Article 1470LThe paper investigates the magnetic and electronic structure of Gd[X.sub.2][Si.sub.2] (X is Cu, Ag, Au) compounds in terms of the density functional theory with the emphasis on the spin-orbit interaction affecting the...
• Select Reports from Rutgers University-Newark Highlight Recent Findings in Cancer (Near-infrared-absorbing B-n Lewis Pair-functionalized Anthracenes: Electronic Structure Tuning, Conformational Isomerism, and Applications In Photothermal Cancer Therapy).

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  Reports from Rutgers University-Newark Highlight Recent Findings in Cancer (Near-infrared-absorbing B-n Lewis Pair-functionalized Anthracenes: Electronic Structure Tuning, Conformational Isomerism, and Applications In Photothermal Cancer Therapy).

  From:Obesity, Fitness & Wellness Week

  Nov. 19, 2022452 words Article 1360L2022 NOV 19 (NewsRx) -- By a News Reporter-Staff News Editor at Obesity, Fitness & Wellness Week -- Current study results on Cancer have been published. According to news reporting out of Newark, New Jersey, by NewsRx...
• Select Reports Outline Life Science Study Findings from Jiangsu University [Ga(Iii)Triarylcorroles With Push-pull Substitutions: Synthesis, Electronic Structure and Biomedical Applications].

  10

  Reports Outline Life Science Study Findings from Jiangsu University [Ga(Iii)Triarylcorroles With Push-pull Substitutions: Synthesis, Electronic Structure and Biomedical Applications].

  From:Obesity, Fitness & Wellness Week

  July 30, 2022437 words Report 1670L2022 JUL 30 (NewsRx) -- By a News Reporter-Staff News Editor at Obesity, Fitness & Wellness Week -- Investigators publish new report on Life Science. According to news reporting originating from Jiangsu, People's...
• Select SPIN-ORBIT INTERACTION EFFECT ON SURFACE ELECTRONIC STRUCTURE OF Gd[X.sub.2][Si.sub.2] COMPOUND.

  11

  SPIN-ORBIT INTERACTION EFFECT ON SURFACE ELECTRONIC STRUCTURE OF Gd[X.sub.2][Si.sub.2] COMPOUND.

  Authors:A.Yu. Vyazovskaya and V.M. KuznetsovFrom:Russian Physics Journal (Vol. 64, Issue 8) Peer-Reviewed

  Dec. 20214,186 words Article 1470LThe paper investigates the magnetic and electronic structure of Gd[X.sub.2][Si.sub.2] (X is Cu, Ag, Au) compounds in terms of the density functional theory with the emphasis on the spin-orbit interaction affecting the...
• Select Electronic structure, bonding characteristics, and mechanical behaviors of a new family of Si-containing damage-tolerant MAB phases [M.sub.5]Si[B.sub.2] (M = IVB-VIB transition metals).

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  Electronic structure, bonding characteristics, and mechanical behaviors of a new family of Si-containing damage-tolerant MAB phases [M.sub.5]Si[B.sub.2] (M = IVB-VIB transition metals).

  Authors:Na Ni, Hanchao Zhang, and Yanchun ZhouFrom:Journal of Advanced Ceramics (Vol. 11, Issue 10) Peer-Reviewed

  Oct. 20227,693 words Article 1530LMAB phases are layered ternary compounds with alternative stacking of transition metal boride layers and group A element layers. Until now, most of the investigated MAB phases are concentrated on compounds with Al as the...
• Select Amorphous As[sub.2]S[sub.3] Doped with Transition Metals: An Ab Initio Study of Electronic Structure and Magnetic Properties.

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  Amorphous As[sub.2]S[sub.3] Doped with Transition Metals: An Ab Initio Study of Electronic Structure and Magnetic Properties.

  Authors:Vladimir G. Kuznetsov, Anton A. Gavrikov, Milos Krbal, Vladimir A. Trepakov, and Alexander V. KolobovFrom:Nanomaterials (Vol. 13, Issue 5) Peer-Reviewed

  Feb. 20237,702 words Article 1520LCrystalline transition-metal chalcogenides are the focus of solid state research. At the same time, very little is known about amorphous chalcogenides doped with transition metals. To close this gap, we have studied,...
• Select Electronic Structure of NdFeCoB Oxide Magnetic Particles Studied by DFT Calculations and XPS.

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  Electronic Structure of NdFeCoB Oxide Magnetic Particles Studied by DFT Calculations and XPS.

  Authors:Vadim Yu. Samardak, Alexander A. Komissarov, Alexander A. Dotsenko, Vladimir V. Korochentsev, Ivan S. Osmushko, Anton A. Belov, et al.From:Materials (Vol. 16, Issue 3) Peer-Reviewed

  Jan. 20234,575 words Article 1340LNeodymium-iron-boron magnetic oxide powders synthesized by sol–gel Pechini method were studied by using X-ray photoelectron spectroscopy (XPS) and quantum chemical modeling. The powder structure was examined by using...
• Select Electrocatalytic Activity of Nanocomposites Containing Carbon Materials.

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  Electrocatalytic Activity of Nanocomposites Containing Carbon Materials.

  Authors:Vera Bogdanovskaya and Inna VernigorFrom:Catalysts (Vol. 13, Issue 2) Peer-Reviewed

  Feb. 20231,425 words Article 1600LAuthor(s): Vera Bogdanovskaya (corresponding author) [*]; Inna Vernigor Carbon materials (CM), including various allotropic forms of carbon, such as graphene, nanotubes, fullerenes, and other porous structures, are...
• Select Reconstruction of Electronic Structure of MOF-525 via Metalloporphyrin for Enhanced Photoelectro-Fenton Process.

  16

  Reconstruction of Electronic Structure of MOF-525 via Metalloporphyrin for Enhanced Photoelectro-Fenton Process.

  Authors:Chenhui Qi, Shuaipeng Han, Jialiang Lin, Jianhua Cheng, Kesi Du, Yongyou Hu, et al.From:Catalysts (Vol. 12, Issue 6) Peer-Reviewed

  June 19, 202210,465 words Report 1540LPhotoelectro-Fenton (PEF) process can continuously promote the occurrence of Fenton reaction and the generation of active species, which is an advanced oxidation technology for pollutant degradation. However, the lack of...
• Select Erratum to: A DFT study of [Ti.sub.3][C.sub.2][O.sub.2] MXenes quantum dots supported on single layer graphene: Electronic structure an hydrogen evolution performance.

  17

  Erratum to: A DFT study of [Ti.sub.3][C.sub.2][O.sub.2] MXenes quantum dots supported on single layer graphene: Electronic structure an hydrogen evolution performance.

  Authors:Qingquan Kong, Xuguang An, Lin Huang, Xiaolian Wang, Wei Feng, Siyao Qiu, et al.From:Frontiers of Physics (Vol. 16, Issue 5) Peer-Reviewed

  Oct. 2021155 words Correction notice, B... 910LERRATUM TO: Front. Phys. 16(5), 53506 (2021), https://doi.org/10.1007/s11467-021-1066-9 The correct title of this paper should be A DFT study of [Ti.sub.3][C.sub.2][O.sub.2] MXenes quantum dots supported on single...
• Select A DFT study of [Ti.sub.3][C.sub.2][O.sub.2] MXenes quantum dots supported on single layer graphene: Electronic structure an hydrogen evolution performance.

  18

  A DFT study of [Ti.sub.3][C.sub.2][O.sub.2] MXenes quantum dots supported on single layer graphene: Electronic structure an hydrogen evolution performance.

  Authors:Qingquan Kong, Xuguang An, Lin Huang, Xiaolian Wang, Wei Feng, Siyao Qiu, et al.From:Frontiers of Physics (Vol. 16, Issue 5) Peer-Reviewed

  Oct. 20214,820 words Article 1450LHeterojunction structure has been extensively employed for the design of novel catalysts. In the present study, density functional theory was utilized to investigate the electronic structure and hydrogen evolution...
• Select Sampling electronic structure quadratic unconstrained binary optimization problems (QUBOs) with Ocean and Mukai solvers.

  19

  Sampling electronic structure quadratic unconstrained binary optimization problems (QUBOs) with Ocean and Mukai solvers.

  Authors:Alexander Teplukhin, Brian K. Kendrick, Susan M. Mniszewski, Sergei Tretiak, and Pavel A. DubFrom:PLoS ONE (Vol. 17, Issue 2) Peer-Reviewed

  Feb. 11, 20224,090 words Report 1430LThe most advanced D-Wave Advantage quantum annealer has 5000+ qubits, however, every qubit is connected to a small number of neighbors. As such, implementation of a fully-connected graph results in an order of magnitude...
• Select The Effect of Cr Additive on the Mechanical Properties of Ti-Al Intermetallics by First-Principles Calculations.

  20

  The Effect of Cr Additive on the Mechanical Properties of Ti-Al Intermetallics by First-Principles Calculations.

  Authors:Hui Wang, Fuyong Su, and Zhi WenFrom:Crystals (Vol. 13, Issue 3) Peer-Reviewed

  Mar. 20235,832 words Article 1410LThe structure, elastic properties and electronic structure of Ti-Al intermetallics including Ti3Al (space group P63/mmc), TiAl (space group I4/mmm) and TiAl3 (space group P4/mmm) are systematically studied by...