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Journal articles on the topic 'Vertical charge transfer'

Author: Grafiati

Published: 4 June 2021

Last updated: 18 February 2022

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1

Kazemi, Alireza, Sam Vaziri, Jorge Daniel Aguirre Morales, et al. "Vertical Charge Transfer and Lateral Transport in Graphene/Germanium Heterostructures." ACS Applied Materials & Interfaces 9, no. 18 (2017): 15830–40. http://dx.doi.org/10.1021/acsami.7b01424.

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2

Panchishkina, I. N., G. G. Petrova, and A. I. Petrov. "Experimental study of charge vertical transfer in surface air layer." Geomagnetism and Aeronomy 57, no. 3 (2017): 347–51. http://dx.doi.org/10.1134/s0016793217030124.

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3

Huang, Zhaoming, Zhe Deng, Yue Shen, et al. "A Li–O2 battery cathode with vertical mass/charge transfer pathways." Journal of Materials Chemistry A 7, no. 7 (2019): 3000–3005. http://dx.doi.org/10.1039/c9ta00017h.

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4

Gotesman, Gilad, Rahamim Guliamov, and Ron Naaman. "Horizontal versus vertical charge and energy transfer in hybrid assemblies of semiconductor nanoparticles." Beilstein Journal of Nanotechnology 3 (September 6, 2012): 629–36. http://dx.doi.org/10.3762/bjnano.3.72.

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We studied the photoluminescence and time-resolved photoluminescence from self-assembled bilayers of donor and acceptor nanoparticles (NPs) adsorbed on a quartz substrate through organic linkers. Charge and energy transfer processes within the assemblies were investigated as a function of the length of the dithiolated linker (DT) between the donors and acceptors. We found an unusual linker-length-dependency in the emission of the donors. This dependency may be explained by charge and energy transfer processes in the vertical direction (from the donors to the acceptors) that depend strongly on

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5

Yao, Jiadong, Wenxuan Guo, Yali Liu, et al. "Gate induced charge transfer and hysteresis enlargement in MoS2/GeSe2 vertical heterostructures." Journal of Materials Chemistry C 9, no. 26 (2021): 8213–19. http://dx.doi.org/10.1039/d1tc01824h.

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We explored the hysteresis enlargement in the vertical MoS<sub>2</sub>/GeSe<sub>2</sub> van der Waals heterojunction, and it was attributed to the gate induced charge transfer process between the MoS<sub>2</sub> and GeSe<sub>2</sub> layers.

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6

Kazemi, Alireza, Sam Vaziri, Jorge Daniel Aguirre Morales, et al. "Retraction of “Vertical Charge Transfer and Lateral Transport in Graphene/Germanium Heterostructures”." ACS Applied Materials & Interfaces 13, no. 6 (2021): 7823. http://dx.doi.org/10.1021/acsami.1c01897.

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7

Roy, Francois, Andrej Suler, Thomas Dalleau, et al. "Fully Depleted, Trench-Pinned Photo Gate for CMOS Image Sensor Applications." Sensors 20, no. 3 (2020): 727. http://dx.doi.org/10.3390/s20030727.

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Tackling issues of implantation-caused defects and contamination, this paper presents a new complementary metal–oxide–semiconductor (CMOS) image sensor (CIS) pixel design concept based on a native epitaxial layer for photon detection, charge storage, and charge transfer to the sensing node. To prove this concept, a backside illumination (BSI), p-type, 2-µm-pitch pixel was designed. It integrates a vertical pinned photo gate (PPG), a buried vertical transfer gate (TG), sidewall capacitive deep trench isolation (CDTI), and backside oxide–nitride–oxide (ONO) stack. The designed pixel was fabricat

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8

Seo, Dong-Bum, Tran Trung, Sung-Su Bae, and Eui-Tae Kim. "Improved Photoelectrochemical Performance of MoS2 through Morphology-Controlled Chemical Vapor Deposition Growth on Graphene." Nanomaterials 11, no. 6 (2021): 1585. http://dx.doi.org/10.3390/nano11061585.

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The morphology of MoS2 nanostructures was manipulated from thin films to vertically aligned few-layer nanosheets on graphene, in a controllable and practical manner, using metalorganic chemical vapor deposition. The effects of graphene layer and MoS2 morphology on photoelectrochemical (PEC) performance were systematically studied on the basis of electronic structure and transitions, carrier dynamic behavior, and PEC measurements. The heterojunction quality of the graphene/vertical few-layer MoS2 nanosheets was ensured by low-temperature growth at 250−300 °C, resulting in significantly improved

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9

Sahoo, Gopinath, S. R. Polaki, P. Anees, Subrata Ghosh, Sandip Dhara, and M. Kamruddin. "Insights into the electrochemical capacitor performance of transition metal–vertical graphene nanosheet hybrid electrodes." Physical Chemistry Chemical Physics 21, no. 45 (2019): 25196–205. http://dx.doi.org/10.1039/c9cp05656d.

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The enhanced electrochemical capacitance of the transition metal-vertical graphene nanosheet hybrid electrodes are correlated with the increase in charge transfer supported ab initio DFT calculations and increase in electrical conductivity.

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10

Jeong, Junseok, Kyung-Ah Min, Dong Hoon Shin, et al. "Remote homoepitaxy of ZnO microrods across graphene layers." Nanoscale 10, no. 48 (2018): 22970–80. http://dx.doi.org/10.1039/c8nr08084d.

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Vertical and horizontal ZnO microrods are grown on a- and c-plane ZnO across graphene interlayer, owing to charge transfer through graphene, and the remote homoepitaxial microrods were exfoliated for substrate regeneration.

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11

Zhang, Ying, Kai-Li Zhang, Jun Liu, et al. "Enhanced emission under proton stimuli based on a phenanthroimidazole derivative by switching the excited state type from the CT to the LE state." Journal of Materials Chemistry C 9, no. 32 (2021): 10226–31. http://dx.doi.org/10.1039/d1tc01928g.

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12

Han, Tao, Hongxia Liu, Shulong Wang, Shupeng Chen, and Kun Yang. "The Large-Scale Preparation and Optical Properties of MoS2/WS2 Vertical Hetero-Junction." Molecules 25, no. 8 (2020): 1857. http://dx.doi.org/10.3390/molecules25081857.

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A variety of hetero-junctions can be constructed to form the basic structural units in the different optoelectronic devices, such as the photo-detectors, solar cells, sensors and light-emitting diodes. In our research, the large-area high-quality MoS2/WS2 vertical hetero-junction are prepared by the two-step atmospheric pressure chemical vapor deposition (APCVD) methods and the dry transfer method, and the corresponding optimal reaction conditions of MoS2/WS2 vertical hetero-junction are obtained. The morphology, composition and optical properties of MoS2/WS2 vertical hetero-junction are syste

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13

Rauwolf, Cordula, Achim Mehlhorn, and Jürgen Fabian. "Binding Energies of Organic Charge-Transfer Complexes Calculated by First-Principles Methods." Collection of Czechoslovak Chemical Communications 63, no. 8 (1998): 1223–44. http://dx.doi.org/10.1135/cccc19981223.

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Weak interactions between organic donor and acceptor molecules resulting in cofacially-stacked aggregates ("CT complexes") were studied by second-order many-body perturbation theory (MP2) and by gradient-corrected hybrid Hartree-Fock/density functional theory (B3LYP exchange-correlation functional). The complexes consist of tetrathiafulvalene (TTF) and related compounds and tetracyanoethylene (TCNE). Density functional theory (DFT) and MP2 molecular equilibrium geometries of the component structures are calculated by means of 6-31G*, 6-31G*(0.25), 6-31++G**, 6-31++G(3df,2p) and 6-311G** basis

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14

Li, Jieyuan, Wen Cui, Yanjuan Sun, Yinghao Chu, Wanglai Cen, and Fan Dong. "Directional electron delivery via a vertical channel between g-C3N4 layers promotes photocatalytic efficiency." Journal of Materials Chemistry A 5, no. 19 (2017): 9358–64. http://dx.doi.org/10.1039/c7ta02183f.

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Mediated by intercalated alkalis between the layers of g-C<sub>3</sub>N<sub>4</sub>, a directional electron delivery channel vertical to the planes has been established, which enhances charge separation and transfer, thus significantly improving the g-C<sub>3</sub>N<sub>4</sub> photocatalytic efficiency.

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15

Ziaei, Vafa, and Thomas Bredow. "GW-BSE approach on S1 vertical transition energy of large charge transfer compounds: A performance assessment." Journal of Chemical Physics 145, no. 17 (2016): 174305. http://dx.doi.org/10.1063/1.4966920.

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16

Boynazarov, Turgun, Junsu Lee, and Gunn Kim. "Magnetic moment changed by interlayer charge transfer in vertical graphene/C-doped hexagonal boron nitride heterostructure." Chemical Physics Letters 692 (January 2018): 81–87. http://dx.doi.org/10.1016/j.cplett.2017.12.007.

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17

Zheng, Weihao, Biyuan Zheng, Changlin Yan, et al. "Direct Vapor Growth of 2D Vertical Heterostructures with Tunable Band Alignments and Interfacial Charge Transfer Behaviors." Advanced Science 6, no. 7 (2019): 1802204. http://dx.doi.org/10.1002/advs.201802204.

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18

Stampa, C. S., and A. O. Nieckele. "NUMERICAL ANALYSIS OF INDIRECT ICE STORAGE SYSTEMS PERFORMANCE." Revista de Engenharia Térmica 5, no. 1 (2006): 84. http://dx.doi.org/10.5380/reterm.v5i1.61677.

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A numerical investigation regarding the charging process behavior occurring in a typical indirect ice storage tank is presented. It consists of analyzing the heat transfer and removal of energy, applicable to storage systems, which are chiller-based. In this sense the secondary coolant circulates through a heat exchanger that is submerged in a tank of water and it is used to freeze (charge) the phase-change material (water), which never leaves the storage tank. The thermal exchange process is investigated considering the storage tank in two different positions. In the first one the storage tan

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19

Heimgartner, P., and H. Bohni. "Mechanistic Aspects of Pit Growth on Nickel in Diluted Chloride Solutions." Corrosion 41, no. 12 (1985): 715–19. http://dx.doi.org/10.5006/1.3583008.

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Abstract Pit current densities (CDs) in small pits have been found to be potential dependent, indicating an ohmic or mixed ohmic-charge transfer controlled dissolution mechanism. In a later stage of pit growth, a diffusion-controlled dissolution has often been reported. The potential-dependent mechanism is not always restricted to only the beginning of pit development, as has been shown in galvanostatic tests with rather low CDs. In this paper, the mechanism change from ohmic-charge transfer to diffusion-controlled pit growth was also studied in potentiostatic experiments by means of potential

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20

Chaudhuri, Tandrima, Sunita Santra, Sourav Jana, and Alakananda Hajra. "Determination of vertical ionization potential of nitroso-benzoimidazothiazole using charge transfer interaction with a series of acceptors." Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 204 (November 2018): 403–8. http://dx.doi.org/10.1016/j.saa.2018.06.083.

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21

Gorelsky, S. I., V. Yu Kotov, and A. B. P. Lever. "Vertical Ionization Energies and Electron Affinities of Ions in Solution from Outer-Sphere Charge Transfer Transition Energies." Inorganic Chemistry 37, no. 18 (1998): 4584–88. http://dx.doi.org/10.1021/ic980217i.

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22

Bhattacharya, Sumanta, Anubha Sharma, Sandip K. Nayak, and Asok K. Mukherjee. "Vertical ionisation potentials of a number of crown ethers from charge transfer bands of their EDA complexes." Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 58, no. 13 (2002): 2841–48. http://dx.doi.org/10.1016/s1386-1425(02)00079-3.

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23

Luo, Qing, Miaomiao Li, Xiangzhe Zhang, et al. "Lateral and Vertical p–n Homojunctions Formed in Few-Layer MoTe2 with In Surface Charge-Transfer Doping." ACS Applied Electronic Materials 3, no. 8 (2021): 3428–35. http://dx.doi.org/10.1021/acsaelm.1c00407.

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24

Zhang, Kehao, Bhakti Jariwala, Jun Li, et al. "Large scale 2D/3D hybrids based on gallium nitride and transition metal dichalcogenides." Nanoscale 10, no. 1 (2018): 336–41. http://dx.doi.org/10.1039/c7nr07586c.

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Large area 2D MoS<sub>2</sub> and WSe<sub>2</sub> are integrated on 3D GaN by metal organic chemical vapor deposition (MOCVD). The thickness-dependent vertical tunneling and interlayer charge transfer is carefully studied. This work shows that few layer WSe<sub>2</sub> film is the appropriate choice towards device application of synthetic 2D/3D heterostructures.

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25

JEON, SANG YOUN, KYUNG AH PARK, IN-SU BAIK, et al. "DYNAMIC RESPONSE OF CARBON NANOTUBES DISPERSED IN NEMATIC LIQUID CRYSTAL." Nano 02, no. 01 (2007): 41–49. http://dx.doi.org/10.1142/s1793292007000350.

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The alignment and dynamic response of carbon nanotubes (CNTs) in nematic liquid crystal (NLC) medium induced by strong electric field have been observed through polarizing optical microscope. Density-functional calculations suggest that LC molecule anchors helically to the CNT wall to enhance π-stacking with a binding energy of nearly -2.0 eV due to a considerable amount of charge transfer from LC molecule to CNT, resulting in the formation of excess charges and permanent dipole moment in CNTs. Under strong electric field, the motion of CNTs distorted the director of adjacent LC molecules. Our

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26

Bejan, Andrei–Stelian, Abdelouhab Labihi, Cristiana Verona Croitoru, Tiberiu Catalina, Hassan Chehouani, and Brahim Benhamou. "Experimental investigation of the charge/discharge process for an organic PCM macroencapsulated in an aluminium rectangular cavity." E3S Web of Conferences 32 (2018): 01004. http://dx.doi.org/10.1051/e3sconf/20183201004.

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Buildings sector has one of the highest potential regarding the reduction of greenhouse gases emissions, as being responsible for more than 40% of energy consumption worldwide. This is why, in order to achieve indoor thermal comfort, it is mandatory to use energy-efficient systems. Materials acting as thermal energy storage (TES) represents one of the most effective strategy that can be implemented and nowadays, many studies are focusing their attention on latent heat storage, respectively on phase changing materials (PCM) which can embed a large embed a high quantity of energy, unlike classic

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27

Ali, Amjad, Muhammad Imran Rafiq, Baojing Zhou, and Weihua Tang. "Evaluating the nature of the vertical excited states of fused-ring electron acceptors using TD-DFT and density-based charge transfer." Physical Chemistry Chemical Physics 23, no. 28 (2021): 15282–91. http://dx.doi.org/10.1039/d1cp01917a.

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Fused-ring electron acceptors (FREAs) are efficient acceptors for organic solar cells. The DFT, its time-dependent version (TD-DFT) and an intra-molecular charge transfer index are employed to evaluate the nature of the excited states of FREAs.

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28

Asshoff, P. U., J. L. Sambricio, A. P. Rooney, et al. "Magnetoresistance of vertical Co-graphene-NiFe junctions controlled by charge transfer and proximity-induced spin splitting in graphene." 2D Materials 4, no. 3 (2017): 031004. http://dx.doi.org/10.1088/2053-1583/aa7452.

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29

Huang, Jing, Junwei Mei, Jianxin Han, et al. "Vertical 1T/2H-WS2 nanoflakes grown on 2D-C3N4: Multiple charge transfer channels designed for enhanced photocatalytic activity." Journal of Colloid and Interface Science 556 (November 2019): 224–31. http://dx.doi.org/10.1016/j.jcis.2019.08.043.

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30

Je, Minyeong, Eun Seob Sim, Jungwook Woo, Heechae Choi, and Yong-Chae Chung. "Manipulatable Interface Electric Field and Charge Transfer in a 2D/2D Heterojunction Photocatalyst via Oxygen Intercalation." Catalysts 10, no. 5 (2020): 469. http://dx.doi.org/10.3390/catal10050469.

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Charge separation is the most important factor in determining the photocatalytic activity of a 2D/2D heterostructure. Despite the exclusive advantages of 2D/2D heterostructure semiconductor systems such as large surface/volume ratios, their use in photocatalysis is limited due to the low efficiency of charge separation and high recombination rates. As a remedy for the weak interlayer binding and low carrier transport efficiency in 2D/2D heterojunctioned semiconductors, we suggested an impurity intercalation method for the 2D/2D interface. PtS2/C3N4, as a prototype heterojunction material, was

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31

Dhiman, Shobhna, Ranjan Kumar, and Keya Dharamvir. "Small Al and Ga clusters trapped inside the Bucky-ball (C60) — A DFT study." International Journal of Modern Physics B 31, no. 12 (2017): 1750092. http://dx.doi.org/10.1142/s0217979217500928.

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In the present paper, we have done a systematic study of structural and electronic properties of endohedrally doped C[Formula: see text] with Al and Ga atoms using density functional theory (DFT) with the help of Spanish initiative for electronic simulation with thousands of atoms (SIESTA) package in the generalized gradient approximation (GGA). The parameters calculated are binding energy/dopant atom, vertical ionization potential (VIP), vertical electron affinity (VEA), HOMO–LUMO gap and charge transfer. The stabilized ground state structures of Al[Formula: see text]@C[Formula: see text] ([F

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32

Maeno, N., R. Naruse, K. Nishimura, et al. "Wind-Tunnel Experiments on Blowing Snow." Annals of Glaciology 6 (1985): 63–67. http://dx.doi.org/10.3189/1985aog6-1-63-67.

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Blowing snow was produced artificially in a cold wind-tunnel, and various measurements were conducted including particle diameters, concentrations, saltation lengths heat transport and electric charge. The mean diameter of blowing snow particles decreased only slightly with increasing height; in the saltation layer, standard deviation was large and velocities were scattered in a wide range, suggesting the complex dynamic process on taking-off. The mean saltation length ranged from a few cm to 40 cm increasing with wind velocity.When wind blew without snow drifting, the static air pressure on t

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Maeno, N., R. Naruse, K. Nishimura, et al. "Wind-Tunnel Experiments on Blowing Snow." Annals of Glaciology 6 (1985): 63–67. http://dx.doi.org/10.1017/s0260305500010004.

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Blowing snow was produced artificially in a cold wind-tunnel, and various measurements were conducted including particle diameters, concentrations, saltation lengths heat transport and electric charge. The mean diameter of blowing snow particles decreased only slightly with increasing height; in the saltation layer, standard deviation was large and velocities were scattered in a wide range, suggesting the complex dynamic process on taking-off. The mean saltation length ranged from a few cm to 40 cm increasing with wind velocity.When wind blew without snow drifting, the static air pressure on t

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34

Jha, Basant Kumar, and Michael O. Oni. "Fully developed mixed convection flow in a vertical channel with electrokinetic effects." Multidiscipline Modeling in Materials and Structures 14, no. 5 (2018): 1031–41. http://dx.doi.org/10.1108/mmms-10-2017-0123.

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PurposeThe purpose of this paper is to investigate electrokinetic and mixed convection (pressure gradient and buoyancy) effects on reverse flow formation at the channel walls.Design/methodology/approachThe electrical potential distribution was modelled using the Poisson–Boltzmann equation while the governing momentum and energy equations are modelled from the Navier–Stokes equations and solved exactly.FindingsIt is found that flow reversal at the walls is enhanced by electrokinetic parameter whereas increasing degree of asymmetric parameter up to symmetric heating eliminates reverse flow forma

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35

Pan, Yue, Xuewu Fan, Hui Zhao, Yulei Qiu, Wei Gao, and Jian Zhang. "Fast Dark Signal Measurements of SVOM VT CCDs Using the Vertical Gradient of Dark Field Images." Photonics 8, no. 4 (2021): 132. http://dx.doi.org/10.3390/photonics8040132.

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This paper describes a fast technique for estimating the dark signals of the charge coupled devices (CCDs) of the visible telescope (VT) onboard the space multi-band variable object monitor (SVOM). It is based on the vertical gradient in the dark field images of the frame transfer CCDs. During the process of frame clear, exposure, frame transfer and readout, the characteristic of dark signal accumulation is analyzed firstly. Next, the linear fitting method is used to fit the signal level of the dark field image in the vertical direction, and the slope of the fitting line represents the dark si

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36

Heidari, Sakineh, Hamzeh Alaibakhsh, and Mohammad Azim Karami. "3D device‐level simulation of charge separation from sidewall in vertical transfer gate pinned photodiode pixels for noise mitigation." IET Circuits, Devices & Systems 14, no. 5 (2020): 619–22. http://dx.doi.org/10.1049/iet-cds.2019.0501.

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37

Wei, Qiang, Jiyu Wang, Meiyu Zhao, Meixia Zhang, Yuzhi Song, and Peng Song. "A theoretical investigation on excited-state single or double proton transfer process for aloesaponarin I." Canadian Journal of Chemistry 96, no. 1 (2018): 83–88. http://dx.doi.org/10.1139/cjc-2017-0533.

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The excited-state proton transfer (ESPT) dynamical behavior of aloesaponarin I (ASI) was studied using density functional theory (DFT) and time-dependent DFT (TDDFT) methods. Our calculated vertical excitation energies based on TDDFT reproduced the experimental absorption and fluorescence spectra well [Nagaoka et al. J. Phys. Chem. B, 117, 4347 (2013)]. Two intramolecular hydrogen bonds were confirmed to be strengthened in the S1 state, which makes ESPT possible. Herein, the ESPT process is more likely to happen, along with one hydrogen bond (O1–H2⋯O3). Qualitative analyses about charge distri

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Tian, Ye, Hong Wang, Qiyuan Deng, et al. "Dynamic behaviors and charge characteristics of droplet in a vertical electric field before bouncing." Experimental Thermal and Fluid Science 119 (November 2020): 110213. http://dx.doi.org/10.1016/j.expthermflusci.2020.110213.

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Cheedarala, Ravi Kumar, Le Chau Duy, and Kyoung Kwan Ahn. "Double characteristic BNO-SPI-TENGs for robust contact electrification by vertical contact separation mode through ion and electron charge transfer." Nano Energy 44 (February 2018): 430–37. http://dx.doi.org/10.1016/j.nanoen.2017.12.019.

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Bui, Viet Q., Hung M. Le, Yoshiyuki Kawazoe, and Yongho Kim. "Adjusting band gap and charge transfer of organometallic complex adsorbed on MoS2monolayer using vertical electric-field: a first-principles investigation." Journal of Physics: Condensed Matter 29, no. 1 (2016): 015003. http://dx.doi.org/10.1088/0953-8984/29/1/015003.

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Gao, Nan, Xiaochen Lin, Jinglin Liu, Yuanzuo Li, and Yanhui Yang. "Photoactuated Properties of Acetylene-Congeners Non-Metallic Dyes and Molecular Design for Solar Cells." Materials 11, no. 10 (2018): 2027. http://dx.doi.org/10.3390/ma11102027.

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This paper theoretically simulated (using DFT and TD-DFT in N,N-dimethylformamide (DMF) solvent) the photodynamic properties of three non-metallic dye molecules with D-π-A1-π-A2 structure. The total photoelectric conversion efficiency (PCE) could be evaluated by the following parameters: the geometric structures, the electronic structures, and the absorption spectra, the analyses of charge difference density (CDD) and natural bond orbitals (NBO), the analyses of ionization potential (IP) and electron affinity (EA) from electronic contribution capacity, the reorganization energies (λh, λe, and

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42

Hasanein, Ahmed A., Yasser R. Elmarassi, and Ahmed M. Ramadan. "TD-DFT study on some triphenylamine-based organic dyes as photosensitizers in DSSCs." Journal of Theoretical and Computational Chemistry 13, no. 08 (2014): 1450064. http://dx.doi.org/10.1142/s0219633614500643.

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Geometrical and molecular electronic structure calculations on a series of metal free organic dyes based on triphenylamine (TPA) moiety have been performed using the TD-DFT methods. The B3LYP/6-31G, B3LYP/6-31G(d,p), M06-HF/6-31G(d,p) and WB97XD/6-31G(d,p) levels of theory have been utilized to predict the relationships between chemical structure and theoretically calculated molecular electronic properties of the studied dyes which may help in optimizing the properties of TPA-based photosensitizers in DSSCs. The solvation process of these dyes has been taken into account by means of the polari

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Farid, Mohammed M., and Atsushi Kanzawa. "Thermal Performance of a Heat Storage Module Using PCM’s With Different Melting Temperatures: Mathematical Modeling." Journal of Solar Energy Engineering 111, no. 2 (1989): 152–57. http://dx.doi.org/10.1115/1.3268301.

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In the present study, the performance of a heat storage unit consisting of number of vertical cylindrical capsules filled with phase change materials, with air flowing across them for heat exchange has been analyzed. Earlier theoretical models did not consider temperature distribution in the radial direction within the capsules, an assumption that limits their applications for small diameter capsules. The mathematical model developed in this work is based on solving the heat conduction equation in both melt and solid phases in cylindrical coordinates, taking into account the radial temperature

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Ji, Min, Xinlu Cheng, and Weidong Wu. "Al-doped graphene as an effective adsorber for some toxic derivatives of aromatic hydrocarbons." Journal of Theoretical and Computational Chemistry 16, no. 01 (2017): 1750004. http://dx.doi.org/10.1142/s0219633617500043.

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The density functional theory (DFT) was used to investigate some toxic derivatives of aromatic hydrocarbons adsorption on perfect graphene (pG) and graphene-doped with B/Al/Ga (BG/AlG/GaG). And the parallel and vertical adsorptions were considered for the position relation between the adsorbent and adsorbate. The adsorption energy, adsorption distance, charge transfer and density of states (DOS) were discussed in optimized structures. The greater adsorption energy, shorter adsorption distance and more charge transfer were found in AlG by studying the four kinds of molecules (phenol/m-cresol/PC

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Gritsenko, Oleg, and Evert Jan Baerends. "The analog of Koopmans’ theorem for virtual Kohn–Sham orbital energies." Canadian Journal of Chemistry 87, no. 10 (2009): 1383–91. http://dx.doi.org/10.1139/v09-088.

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An analog of Koopmans’ theorem is formulated for the energies, εa, of virtual Kohn–Sham (KS) molecular orbitals (MOs) from the requirement that the KS theory provides, in principle, not only the exact electron density, but also its exact response. The starting point is the Kohn–Sham analog of Koopmans’ theorem, relating the vertical ionization energies, Ii, to the energies, εi, of the occupied MOs ( Chong, D.P.; Gritsenko, O.V.; Baerends, E.J. J. Chem. Phys. 2002, 116, 1760 ). Combining this with the coupled-perturbed equations of time-dependent density functional theory (TDDFT), exact relatio

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Pryalkin, Boris S., and Yulia S. Bodagova. "Molecular Complexes of p-Chloranil with Aniline, Phenol and their Derivatives." Key Engineering Materials 670 (October 2015): 89–94. http://dx.doi.org/10.4028/www.scientific.net/kem.670.89.

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Classification of simple supramolecular structures (for example molecular complexes), which has been introduced and described by Mulliken [1], is based on types of molecular orbitals of the components. In the paper [2], disadvantages of such classification are shown, which motivate us to return to the re-examination properties of molecular complexes. By this reason, there is a need to research the molecular complexes of one electron acceptor with a wide range of electron donor molecules. This paper have continued work (Part I [3]) on the chloranil complexes by studying the spectral properties

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Matthews, D., and A. Stanley. "The Potential Dependence of the Rate Constant for Charge Transfer at the Semiconductor-Redox Electrolyte Interface." Australian Journal of Chemistry 49, no. 7 (1996): 731. http://dx.doi.org/10.1071/ch9960731.

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The kinetics of charge transfer at the semiconductor- redox electrolyte interface is described in terms of the Gurney- Gerischer -Marcus (GGM) model by using nuclear configuration potential energy diagrams, electronic configuration potential energy diagrams, density of state distributions and rate constant distributions. The model of identical parabolas for the nuclear configuration diagrams is used; this leads to Gaussian oxidant and reductant distribution functions, g(E), where E is the vertical transition (Franck-Condon) energy. The rate constant distribution, k(E), is obtained from the ove

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Milovanovic, Branislav, Milena Petkovic, and Mihajlo Etinski. "Properties of the excited electronic states of guanine quartet complexes with alkali metal cations." Journal of the Serbian Chemical Society 85, no. 8 (2020): 1021–32. http://dx.doi.org/10.2298/jsc191025140m.

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G-quartets are supra-molecular structures that consist of four guanine molecules connected by eight hydrogen bonds. They are additionally stabilized by metal cations. In this contribution, the excited states of G-quartet and its complexes with lithium, sodium and potassium were studied by employing time-dependent density functional theory. The findings indicate that vertical excitations from the optimized ground state involve transitions from several bases, whereas excitations from the optimized lowest excited state include transitions from one base. The charge-transfer character of these stat

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Jiang, Yuanyuan, and Xiaozhang Zhu. "High-Performance Ternary Organic Solar Cells Enabled by Synergizing Fullerene and Non-fullerene Acceptors." Organic Materials 03, no. 02 (2021): 254–76. http://dx.doi.org/10.1055/a-1472-3989.

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With the development of the non-fullerene acceptors (NFAs), the use of ternary organic photovoltaic devices based on a fullerene acceptor and a NFA is now widespread, and the merits of both acceptor types can be fully utilized. However, the effective approach of enhancing device performance is adjusting the charge dynamics and the thin-film morphology of the active layer via introducing the second acceptor, which would significantly impact the open-circuit voltage, the short-circuit current, and the fill factor, thus strongly affecting device efficiency. The functions of the second acceptor in

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Huang, Jinying, Dongge Ma, and Ivo A. Hümmelgen. "Performance of hybrid p-type vertical transistors with poly(N-vinylcarbazole) as emitter and the transfer mechanism of charge carriers through the base." Semiconductor Science and Technology 28, no. 11 (2013): 115001. http://dx.doi.org/10.1088/0268-1242/28/11/115001.

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