Добірка наукової літератури з теми "Novel Nano-structures -Ab-initio Study"
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Статті в журналах з теми "Novel Nano-structures -Ab-initio Study"
Hu, Hang, and Alejandro D. Rey. "Multi-step modeling of liquid crystals using ab initio molecular packing and hybrid quantum mechanics/molecular mechanics simulations." Journal of Theoretical and Computational Chemistry 16, no. 02 (March 2017): 1750012. http://dx.doi.org/10.1142/s0219633617500122.
Повний текст джерелаXiao, Chengliang, Zaiyu Xiao, Cuifang Hu, Jie Lu, Liwei Cui, Yang Zhang, Yujie Dai, Qinghua Zhang, Sheng Wang, and Wei Liu. "Crystal and solution structures of a novel antimicrobial peptide from Chrysomya megacephala." Acta Crystallographica Section D Structural Biology 77, no. 7 (June 18, 2021): 894–903. http://dx.doi.org/10.1107/s2059798321004629.
Повний текст джерелаKurt, Barış, and Hamdi Temel. "Parameterization of Boronates Using VFFDT and Paramfit for Molecular Dynamics Simulation." Molecules 25, no. 9 (May 8, 2020): 2196. http://dx.doi.org/10.3390/molecules25092196.
Повний текст джерелаHammou, M., F. Bendahma, M. Mana, S. Terkhi, N. Benderdouche, Z. Aziz, and B. Bouhafs. "Thermoelectric and Half-Metallic Behavior of the Novel Heusler Alloy RbCrC: Ab initio DFT Study." SPIN 10, no. 04 (December 2020): 2050029. http://dx.doi.org/10.1142/s2010324720500290.
Повний текст джерелаBakhshi, A. K., and Geetika Gandhi. "Ab initio study of the electronic structures and conduction properties of some novel low band-gap donor–acceptor polymers." Solid State Communications 129, no. 5 (February 2004): 335–40. http://dx.doi.org/10.1016/j.ssc.2003.10.013.
Повний текст джерелаFu, Yudong, Zifeng Li, Weihong Gao, Danni Zhao, Zhihao Huang, Bin Sun, Mufu Yan, Guotan Liu, and Zihang Liu. "Exploring Hydrogen Incorporation into the Nb4AlC3 MAX Phases: Ab Initio Calculations." Materials 15, no. 21 (October 28, 2022): 7576. http://dx.doi.org/10.3390/ma15217576.
Повний текст джерелаJovanović, Dušica, Dejan Zagorac, Branko Matović, Aleksandra Zarubica, and Jelena Zagorac. "Anion substitution and influence of sulfur on the crystal structures, phase transitions, and electronic properties of mixed TiO2/TiS2 compounds." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 77, no. 5 (September 22, 2021): 833–47. http://dx.doi.org/10.1107/s2052520621008891.
Повний текст джерелаKazerounian, Kazem, Khalid Latif, Kimberly Rodriguez, and Carlos Alvarado. "Nano-Kinematics for Analysis Of Protein Molecules." Journal of Mechanical Design 127, no. 4 (August 5, 2004): 699–711. http://dx.doi.org/10.1115/1.1867956.
Повний текст джерелаKaiser, Dietmar, Georgi Videnov, Cäcilia Maichle-Mössmer, Joachim Strähle, and Günther Jung. "X-Ray structures and ab initio study of the conformational properties of novel oxazole and thiazole containing di- and tripeptide mimetics †." Journal of the Chemical Society, Perkin Transactions 2, no. 5 (2000): 1081–85. http://dx.doi.org/10.1039/a909842i.
Повний текст джерелаWu, Guanzhao, Yangxue Liu, Zhen Yang, Liulei Ma, Yao Tang, Xianliang Zhao, Hossein Rouh, et al. "Triple-Columned and Multiple-Layered 3D Polymers: Design, Synthesis, Aggregation-Induced Emission (AIE), and Computational Study." Research 2021 (February 8, 2021): 1–13. http://dx.doi.org/10.34133/2021/3565791.
Повний текст джерелаДисертації з теми "Novel Nano-structures -Ab-initio Study"
"Ab initio study of the structures, reactions, and energetics of some novel chemical species." 1999. http://library.cuhk.edu.hk/record=b5889892.
Повний текст джерелаThesis (M.Phil.)--Chinese University of Hong Kong, 1999.
Includes bibliographical references.
Abstracts in English and Chinese.
Abstract
Acknowledgements
Table of Contents
Chapter Chapter 1 --- Introduction --- p.1
Chapter 1.1 --- The Gaussian-2 Method
Chapter 1.2 --- The G2 Method with Reduced M φller-Plesset Order and Basis Set
Chapter 1.3 --- The Gaussian-3 Method
Chapter 1.4 --- Our Modified G2 Methods
Chapter 1.5 --- Calculation of Thermodynamical Data
Chapter 1.6 --- Scope of the Thesis
Chapter 1.7 --- Remark on the Location of Transition Structures
Chapter 1.8 --- References
Chapter Chapter 2 --- A Gaussian-2 Study of the [C2H5O-] Potential Energy Surface and the Fragmentation Pathways of the Ethoxide Anion --- p.7
Chapter 2.1 --- Introduction
Chapter 2.2 --- Theoretical Methods
Chapter 2.3 --- Results and Discussion
Chapter 2.3.1 --- Stable Isomers and TSs for the [C2H50-] Anions
Chapter 2.3.2 --- Fragmentation Pathways of the Ethoxide Anion (1-)
Chapter 2.4 --- Conclusions
Chapter 2.5 --- Publication Note
Chapter 2.6 --- References
Chapter Chapter 3 --- A Gaussian-2 Study of Isomeric C2H2N and C2H2N+ --- p.20
Chapter 3.1 --- Introduction
Chapter 3.2 --- Theoretical Methods
Chapter 3.3 --- Results and Discussion
Chapter 3.3.1 --- The C2H2N and C2H2N+ Isomers
Chapter 3.3.2 --- The Cyanomethyl Radical (1) and Cation (1+)
Chapter 3.3.3 --- The Isocyanomethyl Radical (2) and Cation (2+)
Chapter 3.3.4 --- The lH-Azirinyl Radical (5) and Cation (5+)
Chapter 3.3.5 --- Other C2H2N and C2H2N+ Isomers
Chapter 3.3.6 --- The Unidentified C2H2N Isomer Formed in N + CH=CH2
Chapter 3.4 --- Conclusions
Chapter 3.5 --- Publication Note
Chapter 3.6 --- References
Chapter Chapter 4 --- A Gaussian-2 Study of the Photoionization and Dissociative Photoionization Channels of Ethylene Oxide --- p.35
Chapter 4.1 --- Introduction
Chapter 4.2 --- Theoretical Methods
Chapter 4.3 --- Results and Discussion
Chapter 4.3.1 --- Bond Cleavage Reactions
Chapter 4.3.2 --- Dissociation Channels Involving Transition Structure(s)
Chapter 4.4 --- Conclusions
Chapter 4.5 --- Publication Note
Chapter 4.6 --- References
Chapter Chapter 5 --- A Gaussian-2 Study of the Photoionization and Dissociative Photoionization Channels of Propylene Oxide --- p.47
Chapter 5.1 --- Introduction
Chapter 5.2 --- Theoretical Methods
Chapter 5.3 --- Results and Discussion
Chapter 5.3.1 --- Bond Cleavage Reactions
Chapter 5.3.2 --- Dissociation Channels Involving Transition Structure(s)
Chapter 5.4 --- Conclusions
Chapter 5.5 --- Publication Note
Chapter 5.6 --- References
Chapter Chapter 6 --- A Gaussian-3 Study of the Thermochemistry of Chlorofluoromethanes (CFnCl4-n) and Their Cations (CFnCl4_n+), n =0-4 --- p.61
Chapter 6.1 --- Introduction
Chapter 6.2 --- Theoretical Methods
Chapter 6.3 --- Results and Discussions
Chapter 6.3.1 --- Heats of Formation of Chlorofluoromethanes and Their Cations
Chapter 6.3.2 --- Ionization Energies of Chlorofluoromethanes
Chapter 6.3.3 --- Proton Affinities of Chlorofluoromethanes
Chapter 6.4 --- Conclusions
Chapter 6.5 --- Publication Note
Chapter 6.6 --- References
Chapter Chapter 7 --- "A Gaussian-2 and Gaussian-3 Study of the Energetics and Structures of Cl2On and Cl2On+, n = 1,4, 6,and7" --- p.69
Chapter 7.1 --- Introduction
Chapter 7.2 --- Theoretical Methods
Chapter 7.3 --- Results and Discussion
Chapter 7.3.1 --- Cl20 and Cl20+
Chapter 7.3.2 --- Cl204 and Cl204+
Chapter 7.3.3 --- Cl206 and Cl206+
Chapter 7.3.4 --- Cl207 and Cl207+
Chapter 7.4 --- Conclusions
Chapter 7.5 --- Publication Note
Chapter 7.6 --- References
Chapter Chapter 8 --- Conclusions --- p.81
Chapter Appendix A --- The Gaussian-n (n = 1 - 3) Theoretical Models --- p.82
Chapter A.1 --- The G1 and G2 theories
Chapter A.2 --- The G2(MP2) theory
Chapter A.3 --- "The G2(MP2,SVP) theory"
Chapter A.4 --- The G3 theory
Chapter Appendix B --- "Calculation of Enthalpy at 298 K, H298" --- p.86
Тези доповідей конференцій з теми "Novel Nano-structures -Ab-initio Study"
Al Hashimi, Husain, and Jungho Kim. "Quantum Dot Temperature Sensor Ab Initio Test: Droplet Vaporization Heat Transfer." In ASME 2016 Heat Transfer Summer Conference collocated with the ASME 2016 Fluids Engineering Division Summer Meeting and the ASME 2016 14th International Conference on Nanochannels, Microchannels, and Minichannels. American Society of Mechanical Engineers, 2016. http://dx.doi.org/10.1115/ht2016-7164.
Повний текст джерелаKazerounian, Kazem, Khalid Latif, Kimberly Rodriguez, and Carlos Alvarado. "ProtoFold: Part I — Nanokinematics for Analysis of Protein Molecules." In ASME 2004 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. ASMEDC, 2004. http://dx.doi.org/10.1115/detc2004-57243.
Повний текст джерелаYANAMANDRA, KAUSHIK, RAKESH K. BEHERA, and NIKHIL GUPTA. "INFLUENCE OF CARBON IN LEAD MATRIX FOR LEAD ACID BATTERY APPLICATION: A DENSITY FUNCTIONAL THEORY APPROACH." In Thirty-sixth Technical Conference. Destech Publications, Inc., 2021. http://dx.doi.org/10.12783/asc36/35762.
Повний текст джерелаLuo, Tengfei, and John R. Lloyd. "Ab-Initio Molecular Dynamics Study of Nano-Scale Thermal Energy Transport." In ASME 2007 2nd Energy Nanotechnology International Conference. ASMEDC, 2007. http://dx.doi.org/10.1115/enic2007-45033.
Повний текст джерелаSingh, Hardev, Mukhtiyar Singh, Manish K. Kashyap, S. K. Tripathi, Keya Dharamvir, Ranjan Kumar, and G. S. S. Saini. "Ab-initio Study of Electronic Band Structures of CdBAs[sub 2] (B = Si, Ge and Sn) Chalcopyrite Compounds." In INTERNATIONAL CONFERENCE ON ADVANCES IN CONDENSED AND NANO MATERIALS (ICACNM-2011). AIP, 2011. http://dx.doi.org/10.1063/1.3653663.
Повний текст джерелаBanerjee, Sauvik, Mutasem Shehadeh, Gang Lu, Nicholas Kioussis, and Nasr Ghoniem. "A Multiscale Approach for the Determination of Nonsingular Elastic Fields of Dislocations in Bulk and Nano-Layered Materials." In ASME 2007 International Mechanical Engineering Congress and Exposition. ASMEDC, 2007. http://dx.doi.org/10.1115/imece2007-42058.
Повний текст джерела