
Quantum Chemistry Based Computational Study on the Conformational Population of a Neodymium Neodecanoate Complex
English
Quantum Chemistry Based Computational Study on the Conformational Population of a Neodymium Neodecanoate Complex
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[1]
(1) Friebe, L.; Nuyken, O.; Obrecht, W. Neodymium-based ziegler/natta catalysts and their application in diene polymerization. Adv. Polym. Sci. 2006, 204, 1-154.(1) Friebe, L.; Nuyken, O.; Obrecht, W. Neodymium-based ziegler/natta catalysts and their application in diene polymerization. Adv. Polym. Sci. 2006, 204, 1-154.
-
[2]
(2) Cherkasov, A.; Muratov, E. N.; Fourches, D.; Varnek, A.; Baskin, I. I.; Cronin, M.; Dearden, J.; Gramatica, P.; Martin, Y. C.; Todeschini, R.; Consonni, V.; Kuz'min, V. E.; Cramer, R.; Benigni, R.; Yang, C.; Rathman, J.; Terfloth, L.; Gasteiger, J.; Richard, A.; Tropsha, A. QSAR modeling: Where have you been? Where are you going to? J. Med. Chem. 2014, 12, 4977-5010.(2) Cherkasov, A.; Muratov, E. N.; Fourches, D.; Varnek, A.; Baskin, I. I.; Cronin, M.; Dearden, J.; Gramatica, P.; Martin, Y. C.; Todeschini, R.; Consonni, V.; Kuz'min, V. E.; Cramer, R.; Benigni, R.; Yang, C.; Rathman, J.; Terfloth, L.; Gasteiger, J.; Richard, A.; Tropsha, A. QSAR modeling: Where have you been? Where are you going to? J. Med. Chem. 2014, 12, 4977-5010.
-
[3]
(3) Metropolis, N.; Ulam, S. The monte carlo method. J. Am. Stat. Assoc. 1949, 247, 335-341.(3) Metropolis, N.; Ulam, S. The monte carlo method. J. Am. Stat. Assoc. 1949, 247, 335-341.
-
[4]
(4) Alder, B. J.; Wainwright, T. E. Studies in molecular dynamics. I. General method. J. Chem. Phys. 1959, 2, 459-466.(4) Alder, B. J.; Wainwright, T. E. Studies in molecular dynamics. I. General method. J. Chem. Phys. 1959, 2, 459-466.
-
[5]
(5) Hinchliffe, A. Molecular modelling for beginners, second edition. John Wiley & Sons Ltd: United Kingdom, 2008, p135-150.(5) Hinchliffe, A. Molecular modelling for beginners, second edition. John Wiley & Sons Ltd: United Kingdom, 2008, p135-150.
-
[6]
(6) Dutra, J. D.; Filho, M. A.; Rocha, G. B.; Freire, R. O.; Simas, A. M.; Stewart, J. P. Sparkle/PM7 lanthanide parameters for the modeling of complexes and materials. J. Chem. Theory Comput. 2013, 9, 3333-3341.(6) Dutra, J. D.; Filho, M. A.; Rocha, G. B.; Freire, R. O.; Simas, A. M.; Stewart, J. P. Sparkle/PM7 lanthanide parameters for the modeling of complexes and materials. J. Chem. Theory Comput. 2013, 9, 3333-3341.
-
[7]
(7) Kwag, G. A highly reactive and monomeric neodymium catalyst. Macromolecules 2002, 35, 4875-4879.(7) Kwag, G. A highly reactive and monomeric neodymium catalyst. Macromolecules 2002, 35, 4875-4879.
-
[8]
(8) Allouche, A. R. Gabedit - A graphical user interface for computational chemistry softwares. J. Comput. Chem. 2011, 32, 174-182.(8) Allouche, A. R. Gabedit - A graphical user interface for computational chemistry softwares. J. Comput. Chem. 2011, 32, 174-182.
-
[9]
(9) Stewart, J. J. P. MOPAC2012, Molecular Orbital PACkage. Stewart Computational Chemistry, Colorado Springs, CO, USA 2012.(9) Stewart, J. J. P. MOPAC2012, Molecular Orbital PACkage. Stewart Computational Chemistry, Colorado Springs, CO, USA 2012.
-
[10]
(10) Maia, J. D. C.; Carvalho, G. A. U.; Mangueira, C. P.; Santana, S. R.; Cabral, L. A. F.; Rocha, G. B. GPU linear algebra libraries and GPGPU programming for accelerating MOPAC semiempirical quantum chemistry calculations. J. Chem. Theory Comput. 2012, 9, 3072.(10) Maia, J. D. C.; Carvalho, G. A. U.; Mangueira, C. P.; Santana, S. R.; Cabral, L. A. F.; Rocha, G. B. GPU linear algebra libraries and GPGPU programming for accelerating MOPAC semiempirical quantum chemistry calculations. J. Chem. Theory Comput. 2012, 9, 3072.
-
[11]
(11) Zhang, D. L.; Huang, C. H.; Xu, G. X.; Pan, Z. H. Structural studies on rare earth carboxylates: I. Studies on the crystal structure of tris(neopentanoato)-tris(neopentanoic acid) neodymium(III) dimer, [NdA3(HA)3]2. Chin. J. Chem. 1990. 6, 529-535.(11) Zhang, D. L.; Huang, C. H.; Xu, G. X.; Pan, Z. H. Structural studies on rare earth carboxylates: I. Studies on the crystal structure of tris(neopentanoato)-tris(neopentanoic acid) neodymium(III) dimer, [NdA3(HA)3]2. Chin. J. Chem. 1990. 6, 529-535.
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[12]
(12) Baerends, E. J.; Ziegler, T.; Autschbach, J.; Bashford, D.; Bérces, A.; Bickelhaupt, F. M.; Bo, C.; Boerrigter, P. M.; Cavallo, L.; Chong, D. P.; Deng, L.; Dickson, R. M.; Ellis, D. E.; Van Faassen, M.; Fan, L.; Fischer, T. H.; Fonseca Guerra, C.; Franchini, M.; Ghysels, A.; Giammona, A.; Van Gisbergen, S. J. A.; Götz, A. W.; Groeneveld, J. A.; Gritsenko, O. V.; Grüning, M.; Gusarov, S.; Harris, F. E.; Van Den Hoek, P.; Jacob, C. R.; Jacobsen, H.; Jensen, L.; Kaminski, J. W.; Van Kessel, G.; Kootstra, F.; Kovalenko, A.; Krykunov, M. V.; Van Lenthe, E.; Mccormack, D. A.; Michalak, A.; Mitoraj, M.; Morton, S. M.; Neugebauer, J.; Nicu, V. P.; Noodleman, L.; Osinga, V. P.; Patchkovskii, S.; Pavanello, M.; Philipsen, P. H. T.; Post, D.; Pye, C. C.; Ravenek, W.; Rodríguez, J. I.; Ros, P.; Schipper, P. R. T.; Schreckenbach, G.; Seldenthuis, S. M.; Snijders, J. G.; Solà, M.; Swart, M.; Swerhone, D.; Te Velde, G.; Vernooijs, P.; Ersluis, L. V. J. S.; Visscher, L.; Visser, O.; Wang, F.; Wesolowski, T. A.; Van Wezenbeek, E. M.; Wiesenekker, G.; Wolff, S. K.; Woo, T. K.; Yakovlev, A. L. Scientific Computing & Modelling (SCM), The Netherlands 2014, ADF Version 2014.(12) Baerends, E. J.; Ziegler, T.; Autschbach, J.; Bashford, D.; Bérces, A.; Bickelhaupt, F. M.; Bo, C.; Boerrigter, P. M.; Cavallo, L.; Chong, D. P.; Deng, L.; Dickson, R. M.; Ellis, D. E.; Van Faassen, M.; Fan, L.; Fischer, T. H.; Fonseca Guerra, C.; Franchini, M.; Ghysels, A.; Giammona, A.; Van Gisbergen, S. J. A.; Götz, A. W.; Groeneveld, J. A.; Gritsenko, O. V.; Grüning, M.; Gusarov, S.; Harris, F. E.; Van Den Hoek, P.; Jacob, C. R.; Jacobsen, H.; Jensen, L.; Kaminski, J. W.; Van Kessel, G.; Kootstra, F.; Kovalenko, A.; Krykunov, M. V.; Van Lenthe, E.; Mccormack, D. A.; Michalak, A.; Mitoraj, M.; Morton, S. M.; Neugebauer, J.; Nicu, V. P.; Noodleman, L.; Osinga, V. P.; Patchkovskii, S.; Pavanello, M.; Philipsen, P. H. T.; Post, D.; Pye, C. C.; Ravenek, W.; Rodríguez, J. I.; Ros, P.; Schipper, P. R. T.; Schreckenbach, G.; Seldenthuis, S. M.; Snijders, J. G.; Solà, M.; Swart, M.; Swerhone, D.; Te Velde, G.; Vernooijs, P.; Ersluis, L. V. J. S.; Visscher, L.; Visser, O.; Wang, F.; Wesolowski, T. A.; Van Wezenbeek, E. M.; Wiesenekker, G.; Wolff, S. K.; Woo, T. K.; Yakovlev, A. L. Scientific Computing & Modelling (SCM), The Netherlands 2014, ADF Version 2014.
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