Статті в журналах з теми "Metal Clusters - Structures - Computational Study"
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BORRMANN, PETER, BERND DIEKMANN, EBERHARD R. HILF, and DAVID TOMÁNEK. "MAGNETISM OF SMALL TRANSITION-METAL CLUSTERS AND EFFECTS OF ISOMERIZATION." Surface Review and Letters 03, no. 01 (February 1996): 463–66. http://dx.doi.org/10.1142/s0218625x96000838.
Повний текст джерелаFotopoulos, Vasileios, David Mora-Fonz, Manuel Kleinbichler, Rishi Bodlos, Ernst Kozeschnik, Lorenz Romaner, and Alexander L. Shluger. "Structure and Migration Mechanisms of Small Vacancy Clusters in Cu: A Combined EAM and DFT Study." Nanomaterials 13, no. 9 (April 25, 2023): 1464. http://dx.doi.org/10.3390/nano13091464.
Повний текст джерелаMarques, J. M. C., F. B. Pereira, J. L. Llanio-Trujillo, P. E. Abreu, M. Albertí, A. Aguilar, F. Pirani, and M. Bartolomei. "A global optimization perspective on molecular clusters." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 375, no. 2092 (March 20, 2017): 20160198. http://dx.doi.org/10.1098/rsta.2016.0198.
Повний текст джерелаNgan, Vu Thi, Philipp Gruene, Pieterjan Claes, Ewald Janssens, André Fielicke, Minh Tho Nguyen, and Peter Lievens. "Disparate Effects of Cu and V on Structures of Exohedral Transition Metal-Doped Silicon Clusters: A Combined Far-Infrared Spectroscopic and Computational Study." Journal of the American Chemical Society 132, no. 44 (November 10, 2010): 15589–602. http://dx.doi.org/10.1021/ja105099u.
Повний текст джерелаCatlow, C. R. A., S. A. French, A. A. Sokol, and J. M. Thomas. "Computational approaches to the determination of active site structures and reaction mechanisms in heterogeneous catalysts." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 363, no. 1829 (April 15, 2005): 913–36. http://dx.doi.org/10.1098/rsta.2004.1529.
Повний текст джерелаLOPES, JULIANA FEDOCE, JÚLIO C. S. DA SILVA, WILLIAN R. ROCHA, WAGNER B. DE ALMEIDA, and HÉLIO F. DOS SANTOS. "QUANTUM CHEMICAL STUDY OF CISPLATIN-WATER COMPLEXES: AN INVESTIGATION OF ELECTRON CORRELATION EFFECTS." Journal of Theoretical and Computational Chemistry 10, no. 03 (June 2011): 371–91. http://dx.doi.org/10.1142/s0219633611006517.
Повний текст джерелаZhao, Run-Ning, Yanhong Yuan, and Ju-Guang Han. "Transition metal Mo-doped boron clusters: A computational investigation." Journal of Theoretical and Computational Chemistry 13, no. 05 (August 2014): 1450036. http://dx.doi.org/10.1142/s0219633614500369.
Повний текст джерелаAddicoat, Matthew A., and Gregory F. Metha. "Computational Study of CO Reactivity with Nb3X Heteronuclear Clusters." Australian Journal of Chemistry 61, no. 11 (2008): 854. http://dx.doi.org/10.1071/ch08269.
Повний текст джерелаChen, Sian, Haining Wang, Shanfu Lu, and Yan Xiang. "Monolayer MoS2 film supported metal electrocatalysts: a DFT study." RSC Advances 6, no. 109 (2016): 107836–39. http://dx.doi.org/10.1039/c6ra23995a.
Повний текст джерелаÁlvarez-Zapatero, Pablo, and Andrés Aguado. "Computational characterisation of structure and metallicity in small neutral and singly-charged cadmium clusters." Physical Chemistry Chemical Physics 21, no. 23 (2019): 12321–34. http://dx.doi.org/10.1039/c9cp01814j.
Повний текст джерелаGrimes, Robin W., and David Onwood. "Computational study of the formation of metal-oxide diatomics and clusters." Journal of the Chemical Society, Faraday Transactions 86, no. 2 (1990): 233. http://dx.doi.org/10.1039/ft9908600233.
Повний текст джерелаWu, Ping, Min Huang, Naiqiang Yin, and Peng Li. "The Modulation Effect of MoS2 Monolayers on the Nucleation and Growth of Pd Clusters: First-Principles Study." Nanomaterials 9, no. 3 (March 8, 2019): 395. http://dx.doi.org/10.3390/nano9030395.
Повний текст джерелаMohajeri, Afshan, and Mahsa Ebadi. "Nano Structures of Group 13–15 Mixed Heptamer Clusters: A Computational Study." Journal of Physical Chemistry A 116, no. 18 (April 27, 2012): 4678–86. http://dx.doi.org/10.1021/jp302323x.
Повний текст джерелаJeon, In-Sun, Doo-Sik Ahn, Sung-Woo Park, Sungyul Lee, and Bongsoo Kim. "Structures and isomerization of neutral and zwitterion serine-water clusters: Computational study." International Journal of Quantum Chemistry 101, no. 1 (October 19, 2004): 55–66. http://dx.doi.org/10.1002/qua.20269.
Повний текст джерелаWang, Youliang, and John R. Gunn. "Computational study on small water clusters using a semiempirical valence bond approach." Canadian Journal of Chemistry 77, no. 3 (March 1, 1999): 367–77. http://dx.doi.org/10.1139/v99-021.
Повний текст джерелаBui, Thanh Tho, Khung Moc Trang, and Hong Van Nguyen. "Theoretical study on structures and magnetic properties of NaxV (x=1-12) atomic clusters." Science and Technology Development Journal 18, no. 2 (June 30, 2015): 177–86. http://dx.doi.org/10.32508/stdj.v18i2.1183.
Повний текст джерелаHan, Ju-Guang, and Frank Hagelberg. "Recent progress in the computational study of transition metal doped Si clusters." Computing Letters 1, no. 4 (March 6, 2005): 230–39. http://dx.doi.org/10.1163/157404005776611493.
Повний текст джерелаDerepas, A. L., J. M. Soudan, V. Brenner, J. P. Dognon, and Ph Millié. "Can we understand the different coordinations and structures of closed-shell metal cation-water clusters?" Journal of Computational Chemistry 23, no. 10 (May 21, 2002): 1013–30. http://dx.doi.org/10.1002/jcc.10063.
Повний текст джерелаSharma, Divya, and Martin J. Paterson. "Ground and excited states of naphthalene–water (naphtha–W6) clusters: a computational study." RSC Advances 5, no. 36 (2015): 28281–91. http://dx.doi.org/10.1039/c5ra01894c.
Повний текст джерелаXUE, Z. Q., H. J. GAO, W. M. LIU, Y. W. LIU, Q. D. WU, and S. J. PANG. "STUDY OF METALLIC CLUSTERS IN ORGANIC THIN FILMS." Surface Review and Letters 03, no. 01 (February 1996): 1029–32. http://dx.doi.org/10.1142/s0218625x96001844.
Повний текст джерелаZHAO, JIJUN, XIAOSHUANG CHEN, FENGQI LIU, and GUANGHOU WANG. "ELECTRON–PHONON INTERACTION AND ELECTRONIC STRUCTURE OF SMALL METAL CLUSTERS." Surface Review and Letters 03, no. 01 (February 1996): 489–92. http://dx.doi.org/10.1142/s0218625x96000887.
Повний текст джерелаWu Li-Jun, Sui Qiang-Tao, Zhang Duo, Zhang Lin, and Qi Yang. "Computational study of structures and electronic properties of SimGen (m+n=9) clusters." Acta Physica Sinica 64, no. 4 (2015): 042102. http://dx.doi.org/10.7498/aps.64.042102.
Повний текст джерелаBui, Thanh Tho, Khung Moc Trang, and Hong Van Nguyen. "Study on structures and electronic properties of NaxV (x=1-12) atomic clusters." Science and Technology Development Journal 17, no. 4 (December 31, 2014): 83–91. http://dx.doi.org/10.32508/stdj.v17i4.1559.
Повний текст джерелаPANDEY, ANOOP, APOORVA DWIVEDI, SAIKAT MUKHOPADHYAY, and NEERAJ MISRA. "AB INITIO STUDY OF DIFFERENT PROBABLE STRUCTURES OF GROUP III ANTIMONIDES." Journal of Theoretical and Computational Chemistry 12, no. 06 (September 2013): 1350056. http://dx.doi.org/10.1142/s0219633613500569.
Повний текст джерелаWang, Jing, Yang Zhao, Jun Li, Hai-Cai Huang, Jing Chen, and Shi-Bo Cheng. "Unveiling the electronic structures and ligation effect of the superatom–polymeric zirconium oxide clusters: a computational study." Physical Chemistry Chemical Physics 21, no. 27 (2019): 14865–72. http://dx.doi.org/10.1039/c9cp01870k.
Повний текст джерелаNguyen, Hong Van, That Van Nguyen, Bong Thi Le, Huong Thi Thanh Do, and Truc Thi Thanh Huynh. "Theoretical study on structures and electronic properties of Na8TM clusters (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn)." Science and Technology Development Journal - Natural Sciences 2, no. 2 (May 16, 2019): 54–61. http://dx.doi.org/10.32508/stdjns.v2i2.734.
Повний текст джерелаHuu, Tho, and Tam Nguyen Minh. "A theoretical study of the first-row transition metal doped germanium clusters Ge14M." Journal of Military Science and Technology 87 (May 25, 2023): 50–58. http://dx.doi.org/10.54939/1859-1043.j.mst.87.2023.50-58.
Повний текст джерелаPrakash, Rini, Jean-François Halet, and Sundargopal Ghosh. "Polyhedral [M2B5] Metallaborane Clusters and Derivatives: An Overview of Their Structural Features and Chemical Bonding." Molecules 25, no. 14 (July 12, 2020): 3179. http://dx.doi.org/10.3390/molecules25143179.
Повний текст джерелаQin, Zhengbo, Jiangle Zhang, Chen Wang, Lin Wang, and Zichao Tang. "Does gold behaves as hydrogen? A joint theoretical and experimental study." Nanoscale Advances 2, no. 2 (2020): 844–50. http://dx.doi.org/10.1039/c9na00780f.
Повний текст джерелаMin, Ahreum, Ahreum Ahn, Cheol Joo Moon, Ji Hoon Lee, Yeon Guk Seong, Seong Keun Kim, and Myong Yong Choi. "Conformational structures of jet-cooled acetaminophen–water clusters: a gas phase spectroscopic and computational study." Physical Chemistry Chemical Physics 19, no. 6 (2017): 4840–48. http://dx.doi.org/10.1039/c6cp06863d.
Повний текст джерелаLi, Xiaojun, and Denghui Xing. "Systematic Theoretical Study of Electronic Structures and Stability of Transition-Metal-Adsorbed Graphdiyne Clusters." Journal of Physical Chemistry C 123, no. 14 (March 15, 2019): 8843–50. http://dx.doi.org/10.1021/acs.jpcc.8b11572.
Повний текст джерелаRen, Fang-Qin, Fu-Qiang Zhang, Ya-Fen Li, Jin Lv, and Wen-Jin Ma. "Density functional study of the structural, stability, magnetic properties and chirality of small-sized AlxZry (x+y≤9) alloy clusters." Journal of Theoretical and Computational Chemistry 16, no. 07 (November 2017): 1750058. http://dx.doi.org/10.1142/s0219633617500584.
Повний текст джерелаMartinez, Arturo I. "Computational Study of Organometallic Structures for Hydrogen Storage, Effects of Ligands." Journal of Nano Research 5 (February 2009): 113–19. http://dx.doi.org/10.4028/www.scientific.net/jnanor.5.113.
Повний текст джерелаBatra, Prinka, Ritu Gaba, Upasana Issar, and Rita Kakkar. "Structures and Stabilities of Alkaline Earth Metal Oxide Nanoclusters: A DFT Study." Journal of Theoretical Chemistry 2013 (October 24, 2013): 1–14. http://dx.doi.org/10.1155/2013/720794.
Повний текст джерелаTran, Dung T., and Roy L. Johnston. "Study of 40-atom Pt–Au clusters using a combined empirical potential-density functional approach." Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 467, no. 2131 (March 9, 2011): 2004–19. http://dx.doi.org/10.1098/rspa.2010.0562.
Повний текст джерелаGutsev, G. L., K. G. Belay, K. V. Bozhenko, L. G. Gutsev, and B. R. Ramachandran. "A comparative study of small 3d-metal oxide (FeO)n, (CoO)n, and (NiO)n clusters." Physical Chemistry Chemical Physics 18, no. 40 (2016): 27858–67. http://dx.doi.org/10.1039/c6cp03241a.
Повний текст джерелаKua, Jeremy, and Keaton M. Tomlin. "Computational Study of Multiple-Decker Sandwich and Rice-Ball Structures of Neutral Titanium−Benzene Clusters." Journal of Physical Chemistry A 110, no. 43 (November 2006): 11988–94. http://dx.doi.org/10.1021/jp065341z.
Повний текст джерелаLi, Qing-Shan, Bingyi Song, Limei Wen, Li-Ming Yang, and Eric Ganz. "Elucidation of Structures, Electronic Properties, and Chemical Bonding of Monophosphorus-Substituted Boron Clusters in Neutral, Negative, and Positively Charged PBn/PBn–/PBn+ (n = 4–8)." Condensed Matter 7, no. 4 (November 12, 2022): 66. http://dx.doi.org/10.3390/condmat7040066.
Повний текст джерелаKavitha, Subramaniam, Palanisamy Deepa, Mylsamy Karthika, and Ramasamy Kanakaraju. "Topological analysis of metal–ligand and hydrogen bonds in transition metal hybrid structures – A computational study." Polyhedron 115 (September 2016): 193–203. http://dx.doi.org/10.1016/j.poly.2016.05.010.
Повний текст джерелаPrudente, Frederico V., and Jorge M. C. Marques. "Thermodynamic Signatures of Structural Transitions and Dissociation of Charged Colloidal Clusters: A Parallel Tempering Monte Carlo Study." Molecules 27, no. 8 (April 16, 2022): 2581. http://dx.doi.org/10.3390/molecules27082581.
Повний текст джерелаHan, Ju-Guang, and Frank Hagelberg. "Recent Progress in the Computational Study of Silicon and Germanium Clusters with Transition Metal Impurities." Journal of Computational and Theoretical Nanoscience 6, no. 2 (February 1, 2009): 257–69. http://dx.doi.org/10.1166/jctn.2009.1035.
Повний текст джерелаSzaro, Nicholas, та Andreas Heyden. "A DFT+U Study of the Electrochemical Oxidation of H2 and CO on SrLaFeO4-Δ". ECS Meeting Abstracts MA2022-01, № 46 (7 липня 2022): 1970. http://dx.doi.org/10.1149/ma2022-01461970mtgabs.
Повний текст джерелаBÖYÜKATA, MUSTAFA. "MOLECULAR DYNAMICS STUDY OF Tin, Vn AND Crn CLUSTERS." Journal of Theoretical and Computational Chemistry 06, no. 01 (March 2007): 81–97. http://dx.doi.org/10.1142/s0219633607002873.
Повний текст джерелаNguyen Minh, Thao, and Thanh Bui Tho. "Study the structure, stability and CO2 adsorption of the ScVB5 cluster." Vietnam Journal of Catalysis and Adsorption 11, no. 1 (August 20, 2021): 48–58. http://dx.doi.org/10.51316/jca.2022.008.
Повний текст джерелаTsona, Narcisse T., Henning Henschel, Nicolai Bork, Ville Loukonen, and Hanna Vehkamäki. "Structures, Hydration, and Electrical Mobilities of Bisulfate Ion–Sulfuric Acid–Ammonia/Dimethylamine Clusters: A Computational Study." Journal of Physical Chemistry A 119, no. 37 (September 2015): 9670–79. http://dx.doi.org/10.1021/acs.jpca.5b03030.
Повний текст джерелаDai, Ying, Bai Biao Huang, Run Long, and Lin Yu. "Theoretical Study of Differences between Surface and Bulk Electronic States in Cu Clusters." Solid State Phenomena 121-123 (March 2007): 1189–92. http://dx.doi.org/10.4028/www.scientific.net/ssp.121-123.1189.
Повний текст джерелаJIA, JIN-FENG, X. LIU, S. C. LI, J. Z. WANG, J. L. LI, H. LIU, M. H. PAN, et al. "ARTIFICIAL METAL NANOCLUSTER CRYSTALS." Modern Physics Letters B 16, no. 23n24 (October 20, 2002): 889–94. http://dx.doi.org/10.1142/s0217984902004408.
Повний текст джерелаNguyen, Huu Tho, Ngo Tuan Cuong, Ngo Thi Lan, Nguyen Thanh Tung, Minh Tho Nguyen, and Nguyen Minh Tam. "First-row transition metal doped germanium clusters Ge16M: some remarkable superhalogens." RSC Advances 12, no. 21 (2022): 13487–99. http://dx.doi.org/10.1039/d1ra08527a.
Повний текст джерелаOkumoto, Satoshi, and Shinichi Yamabe. "Water-trimer clusters as nucleophilic reagents in hydrolyses of substrates for metal–alkoxides – a computational study." Journal of Non-Crystalline Solids 291, no. 3 (October 2001): 167–75. http://dx.doi.org/10.1016/s0022-3093(01)00808-0.
Повний текст джерелаZabardasti, Abedien, Nahid Zare, Masoumeh Arabpour, Ali Kakanejadifard, and Mohammad Solimannejad. "Theoretical Study of Mixed Hydrogen and Dihydrogen Bond Interactions in Clusters." Journal of Chemistry 2013 (2013): 1–7. http://dx.doi.org/10.1155/2013/194836.
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