Journal articles on the topic 'Valence (theoretical chemistry)'
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McWeeney, Roy. "Theoretical chemistry: Back to the valence bond." Nature 323, no. 6090 (October 1986): 666–67. http://dx.doi.org/10.1038/323666a0.
Full textKefalidis, Christos E., Alistair S. P. Frey, S. Mark Roe, F. Geoffrey N. Cloke, and Laurent Maron. "Formation of cyanates in low-valent uranium chemistry: a synergistic experimental/theoretical study." Dalton Trans. 43, no. 29 (2014): 11202–8. http://dx.doi.org/10.1039/c4dt00618f.
Full textKolditz, L. "Transition Metal Chemistry — The Valence Shell in d-Block Chemistry." Zeitschrift für Physikalische Chemie 190, Part_2 (January 1995): 309–10. http://dx.doi.org/10.1524/zpch.1995.190.part_2.309a.
Full textCao, Zexing, Wei Wu, and Qianer Zhang. "Valence bond theoretical study for chemical reactivity." Science in China Series B: Chemistry 41, no. 6 (December 1998): 660–69. http://dx.doi.org/10.1007/bf02883029.
Full textChong, Delano P. "Theoretical study of the electronic spectra of s-triazine vapour." Canadian Journal of Chemistry 87, no. 8 (August 2009): 1148–53. http://dx.doi.org/10.1139/v09-084.
Full textHimmel, Hans-Jörg. "Valence tautomerism in copper coordination chemistry." Inorganica Chimica Acta 481 (September 2018): 56–68. http://dx.doi.org/10.1016/j.ica.2017.07.069.
Full textSleight, Arthur W. "Valency, valence degeneracy, ferroelectricity, and superconductivity." Progress in Solid State Chemistry 37, no. 4 (December 2009): 251–61. http://dx.doi.org/10.1016/j.progsolidstchem.2010.08.001.
Full textKosmas, Agnie Mylona. "Theoretical Investigation of Halogen-Oxygen Bonding and Its Implications in Halogen Chemistry and Reactivity." Bioinorganic Chemistry and Applications 2007 (2007): 1–9. http://dx.doi.org/10.1155/2007/46393.
Full textHuzinaga, Sigeru. "1994 Polanyi Award Lecture Concept of active electrons in chemistry." Canadian Journal of Chemistry 73, no. 5 (May 1, 1995): 619–28. http://dx.doi.org/10.1139/v95-080.
Full textXu, Zijian, Jiaguang Han, Zhiyuan Zhu, and Wei Zhang. "Valence ofD5hC50Fullerene." Journal of Physical Chemistry A 111, no. 4 (February 2007): 656–65. http://dx.doi.org/10.1021/jp064500b.
Full textColman, Ross H., H. Esma Okur, Winfried Kockelmann, Craig M. Brown, Annette Sans, Claudia Felser, Martin Jansen, and Kosmas Prassides. "Elusive Valence Transition in Mixed-Valence Sesquioxide Cs4O6." Inorganic Chemistry 58, no. 21 (October 21, 2019): 14532–41. http://dx.doi.org/10.1021/acs.inorgchem.9b02122.
Full textGlukhovtsev, M. N., and B. Ya Simkin. "Structure and valence isomerization of antiaromatic molecules XI. Theoretical investigation of the valence isomerizations of cyclobutadiyne." Journal of Structural Chemistry 28, no. 6 (1988): 834–40. http://dx.doi.org/10.1007/bf00745252.
Full textFabian, Jürgen, and Peter Birner. "A theoretical study of the disulfide/dithione valence isomerism." Collection of Czechoslovak Chemical Communications 53, no. 9 (1988): 2096–115. http://dx.doi.org/10.1135/cccc19882096.
Full textWebb, Robert J., Paula M. Hagen, Richard J. Wittebort, Michio Sorai, and David N. Hendrickson. "Valence detrapping in mixed-valence biferrocenes: evidence for phase transitions." Inorganic Chemistry 31, no. 10 (May 1992): 1791–801. http://dx.doi.org/10.1021/ic00036a015.
Full textHe, Bing, Bingke Li, and Hongwei Zhou. "Theoretical Study on Pyramidal C7N6–H3R3 Molecules." Australian Journal of Chemistry 72, no. 7 (2019): 501. http://dx.doi.org/10.1071/ch19015.
Full textHiberty, Philippe C. "Thinking and computing valence bond in organic chemistry." Journal of Molecular Structure: THEOCHEM 451, no. 3 (October 1998): 237–61. http://dx.doi.org/10.1016/s0166-1280(98)00208-5.
Full textFillaux, Clara, Jean-Claude Berthet, Steven D. Conradson, Philippe Guilbaud, Dominique Guillaumont, C. Hennig, Philippe Moisy, et al. "Combining theoretical chemistry and XANES multi-edge experiments to probe actinide valence states." Comptes Rendus Chimie 10, no. 10-11 (October 2007): 859–71. http://dx.doi.org/10.1016/j.crci.2006.12.012.
Full textA.H. "Valence bond theory and chemical structure. Studies in physical and theoretical chemistry 64." Journal of Molecular Structure: THEOCHEM 226, no. 3-4 (January 1991): 358. http://dx.doi.org/10.1016/0166-1280(91)85015-y.
Full textPan, Sudip, and Gernot Frenking. "A Critical Look at Linus Pauling’s Influence on the Understanding of Chemical Bonding." Molecules 26, no. 15 (August 3, 2021): 4695. http://dx.doi.org/10.3390/molecules26154695.
Full textXiao, Cui-Ping, Wen-Zuo Li, Qing-Zhong Li, and Jian-Bo Cheng. "Theoretical prediction on the structures of the HMgN- and HNMg- anions using multiconfigurational methods." Journal of the Serbian Chemical Society 79, no. 2 (2014): 167–73. http://dx.doi.org/10.2298/jsc130412044x.
Full textBockisch, F., J. C. Rayez, H. Dreeskamp, D. Liotard, and B. Duguay. "Theoretical studies of [n]paracyclophanes and their valence isomers." Theoretica Chimica Acta 85, no. 1-3 (March 1993): 69–86. http://dx.doi.org/10.1007/bf01374578.
Full textHu, Yong-Feng, G. Michael Bancroft, Kim H. Tan, John S. Tse, and Dong-Sheng Yang. "Variable-energy photoelectron spectroscopy of CpM(CO)3 (M = Mn, Re) and CpFe(CO)2I." Canadian Journal of Chemistry 74, no. 11 (November 1, 1996): 2240–49. http://dx.doi.org/10.1139/v96-252.
Full textTomin, Vladimir I. "Opportunities to use interactive tasks in chemistry within the Middle Years Programme (basic school) of the International Baccalaureate." RUDN Journal of Informatization in Education 17, no. 4 (December 15, 2020): 337–48. http://dx.doi.org/10.22363/2312-8631-2020-17-4-337-348.
Full textChen, Zhenhua, Jinshuai Song, Sason Shaik, Philippe C. Hiberty, and Wei Wu. "Valence Bond Perturbation Theory. A Valence Bond Method That Incorporates Perturbation Theory†." Journal of Physical Chemistry A 113, no. 43 (October 29, 2009): 11560–69. http://dx.doi.org/10.1021/jp903011j.
Full textHermosilla-Ibáñez, Patricio, Kerry Wrighton-Araneda, Laura Scarpetta-Pizo, Walter Cañón-Mancisidor, Marlen Gutierrez-Cutiño, Eric Le Fur, Verónica Paredes-García, and Diego Venegas-Yazigi. "The origin of the electronic transitions of mixed valence polyoxovanadoborates [V12B18O60]: from an experimental to a theoretical understanding." New Journal of Chemistry 43, no. 45 (2019): 17538–47. http://dx.doi.org/10.1039/c9nj02549a.
Full textEhara, Masahiro, Mayumi Ishida, and Hiroshi Nakatsuji. "Theoretical Fine Spectroscopy with SAC-CI Method: Outer- and Inner-Valence Ionization Spectra of CO and N2." Collection of Czechoslovak Chemical Communications 70, no. 7 (2005): 881–904. http://dx.doi.org/10.1135/cccc20050881.
Full textQiu, Rulin, and Jun Zhu. "Adaptive aromaticity in 16-valence-electron metallazapentalenes." Dalton Transactions 50, no. 45 (2021): 16842–48. http://dx.doi.org/10.1039/d1dt03244e.
Full textBock, Charles W., Philip George, John J. Stezowski, and Jenny P. Glusker. "Theoretical studies of the benzene oxide?oxepin valence tautomerism." Structural Chemistry 1, no. 1 (January 1990): 33–39. http://dx.doi.org/10.1007/bf00675782.
Full textJansen, Helen, J. Chris Slootweg, Andreas W. Ehlers, and Koop Lammertsma. "Valence Isomerization of Phosphepines†." Organometallics 29, no. 24 (December 27, 2010): 6653–59. http://dx.doi.org/10.1021/om1004379.
Full textGrekov, F. F. "Structure of valence crystals." Journal of Structural Chemistry 27, no. 1 (1986): 87–91. http://dx.doi.org/10.1007/bf00763574.
Full textKoropchanu, V. P., M. E. Guerrero, and V. Ya Gamurar'. "Group-theoretical classification of the resonance states of mixed-valence clusters." Journal of Structural Chemistry 36, no. 4 (July 1995): 673–77. http://dx.doi.org/10.1007/bf02578663.
Full textWan, Hongliu, Xing-Wu Liu, Ming Qing, Jin-Jia Liu, Yu Zhang, Suyao Liu, Hong Wang, Xiao-Dong Wen, Yong Yang, and Yong-Wang Li. "Insight into the magnetic moment of iron borides: theoretical consideration from the local coordinative and electronic environment." Dalton Transactions 49, no. 7 (2020): 2168–75. http://dx.doi.org/10.1039/c9dt04193a.
Full textZhang, Feng-Yu, Sicheng Liu, Anwei Huang, Yi-Ning Li, Xiao-Yan Liu, and Peng Zhang. "A Theoretical Analysis of the Differential Chemical Reaction Results Caused by Chirality Induction." Molecules 28, no. 17 (August 28, 2023): 6286. http://dx.doi.org/10.3390/molecules28176286.
Full textNakashima, Satoru, Masahiro Kai, and Masanobu Watanabe. "Intermediate mixed-valence state between the valence-trapped and valence-detrapped states in 1′,1‴-bis(3-phenylpropyl)-1,1″-biferrocenium triiodide." Inorganic Chemistry Communications 2, no. 8 (August 1999): 341–43. http://dx.doi.org/10.1016/s1387-7003(99)00082-9.
Full textBüchler, Stefan, René Monnier, Leo Degiorgi, and Louis Schlapbach. "Valence Transition in Yb Hydrides*." Zeitschrift für Physikalische Chemie 163, Part_2 (January 1989): 579–84. http://dx.doi.org/10.1524/zpch.1989.163.part_2.0579.
Full textCooper, D. L., J. Gerratt, and M. Raimondi. "Spin-coupled valence bond theory." International Reviews in Physical Chemistry 7, no. 1 (January 1988): 59–80. http://dx.doi.org/10.1080/01442358809353205.
Full textHiberty, Philippe C., and Sason Shaik. "Breathing-orbital valence bond method - a modern valence bond method that includes dynamic correlation." Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 108, no. 5 (November 1, 2002): 255–72. http://dx.doi.org/10.1007/s00214-002-0364-8.
Full textRzepiela, Kacper, Jakub Kaminský, Aneta Buczek, Małgorzata A. Broda, and Teobald Kupka. "Electron Correlation or Basis Set Quality: How to Obtain Converged and Accurate NMR Shieldings for the Third-Row Elements?" Molecules 27, no. 23 (November 25, 2022): 8230. http://dx.doi.org/10.3390/molecules27238230.
Full textBiasin, Elisa, Daniel R. Nascimento, Benjamin I. Poulter, Baxter Abraham, Kristjan Kunnus, Angel T. Garcia-Esparza, Stanislaw H. Nowak, et al. "Revealing the bonding of solvated Ru complexes with valence-to-core resonant inelastic X-ray scattering." Chemical Science 12, no. 10 (2021): 3713–25. http://dx.doi.org/10.1039/d0sc06227h.
Full textHarcourt, Richard D. "Pseudo one-electron bonds and atomic valencies for some increased-valence and non-paired spatial orbital valence bond structures." Journal of Molecular Structure: THEOCHEM 684, no. 1-3 (September 2004): 167–69. http://dx.doi.org/10.1016/j.theochem.2004.04.068.
Full textBarresi, Elisabetta, Iogann Tolbatov, Alessandro Pratesi, Valentina Notarstefano, Emma Baglini, Simona Daniele, Sabrina Taliani, et al. "A mixed-valence diruthenium(ii,iii) complex endowed with high stability: from experimental evidence to theoretical interpretation." Dalton Transactions 49, no. 41 (2020): 14520–27. http://dx.doi.org/10.1039/d0dt02527e.
Full textKochetov, Vladislav, Md Sabbir Ahsan, Dennis Hein, Iain Wilkinson, and Sergey I. Bokarev. "Valence and Core Photoelectron Spectra of Aqueous I3− from Multi-Reference Quantum Chemistry." Molecules 28, no. 14 (July 10, 2023): 5319. http://dx.doi.org/10.3390/molecules28145319.
Full textOrti, Enrique, and Jean Luc Bredas. "Photoelectron spectra of phthalocyanine thin films: a valence band theoretical interpretation." Journal of the American Chemical Society 114, no. 22 (October 1992): 8669–75. http://dx.doi.org/10.1021/ja00048a046.
Full textLevi, Elena, Doron Aurbach, and Carlo Gatti. "Metal–Metal Bond in the Light of Pauling’s Rules." Molecules 26, no. 2 (January 8, 2021): 304. http://dx.doi.org/10.3390/molecules26020304.
Full textUmam, Kholid Khairul, and Dwi Wahyudiati. "Ethno-chemistry: Relevance Analysis of Electron Valence Subject Material to Sasak Local Wisdom as a Chemistry Learning Resource." Hydrogen: Jurnal Kependidikan Kimia 11, no. 5 (October 16, 2023): 710. http://dx.doi.org/10.33394/hjkk.v11i5.9069.
Full textAbu-Eittah, R. H., M. El-Esawy, N. Ghoneim, and A. T. Aly. "A comparative theoretical study of the electronic structure of some nickel(II) azides, thiocyanates, and isothiocyanates." Canadian Journal of Chemistry 76, no. 7 (July 1, 1998): 1006–14. http://dx.doi.org/10.1139/v98-109.
Full textRoos, A. Hult, J. H. D. Eland, J. Andersson, R. J. Squibb, and R. Feifel. "Dissociations of water ions after valence and inner-valence ionization." Journal of Chemical Physics 149, no. 20 (November 28, 2018): 204307. http://dx.doi.org/10.1063/1.5055593.
Full textRicha, Muni Rathnam, Akhilesh Kumar, Indresh Verma, Julia Kłak, Joan Cano, Antonio J. Mota, Amit Rajput, and Himanshu Arora. "Discrete unusual mixed-bridged trinuclear CoIII2CoII and pentanuclear NiII coordination complexes supported by a phenolate-based ligand: theoretical and experimental magneto-structural study." New Journal of Chemistry 45, no. 13 (2021): 6053–66. http://dx.doi.org/10.1039/d1nj00228g.
Full textMcCusker, James K., Ho G. Jang, Maruta Zvagulis, Walter Ley, Harry G. Drickamer, and David N. Hendrickson. "Valence trapping of mixed-valence solvated hexakis(acetato)oxotris(pyridine)triiron complex at high pressure." Inorganic Chemistry 30, no. 9 (May 1991): 1985–90. http://dx.doi.org/10.1021/ic00009a009.
Full textMangione, Giulia, Silvia Carlotto, Mauro Sambi, Giovanni Ligorio, Melanie Timpel, Andrea Vittadini, Marco Vittorio Nardi, and Maurizio Casarin. "Electronic structures of CuTPP and CuTPP(F) complexes. A combined experimental and theoretical study I." Physical Chemistry Chemical Physics 18, no. 28 (2016): 18727–38. http://dx.doi.org/10.1039/c6cp01423b.
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