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McKinlay, Russell G., Almeida, Nuno M. S., Coe, Jeremy P., Paterson, Martin J. (2015) Excited States of the Nickel Carbonyls Ni(CO) and Ni(CO)4: Challenging Molecules for Electronic Structure Theory. The Journal of Physical Chemistry A, 119 (39). 10076-10083 doi:10.1021/acs.jpca.5b04844

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Reference TypeJournal (article/letter/editorial)
TitleExcited States of the Nickel Carbonyls Ni(CO) and Ni(CO)4: Challenging Molecules for Electronic Structure Theory
JournalThe Journal of Physical Chemistry A
AuthorsMcKinlay, Russell G.Author
Almeida, Nuno M. S.Author
Coe, Jeremy P.Author
Paterson, Martin J.Author
Year2015 (October)Volume119
Issue39
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jpca.5b04844Search in ResearchGate
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Mindat Ref. ID3965416Long-form Identifiermindat:1:5:3965416:0
GUID0
Full ReferenceMcKinlay, Russell G., Almeida, Nuno M. S., Coe, Jeremy P., Paterson, Martin J. (2015) Excited States of the Nickel Carbonyls Ni(CO) and Ni(CO)4: Challenging Molecules for Electronic Structure Theory. The Journal of Physical Chemistry A, 119 (39). 10076-10083 doi:10.1021/acs.jpca.5b04844
Plain TextMcKinlay, Russell G., Almeida, Nuno M. S., Coe, Jeremy P., Paterson, Martin J. (2015) Excited States of the Nickel Carbonyls Ni(CO) and Ni(CO)4: Challenging Molecules for Electronic Structure Theory. The Journal of Physical Chemistry A, 119 (39). 10076-10083 doi:10.1021/acs.jpca.5b04844
In(2015, October) The Journal of Physical Chemistry A Vol. 119 (39) American Chemical Society (ACS)

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Almeida, Nuno M.S., McKinlay, Russell G., Paterson, Martin J. (2015) Excited electronic states of MnO4−: Challenges for wavefunction and density functional response theories. Chemical Physics, 446. 86-91 doi:10.1016/j.chemphys.2014.11.011
McKinlay, Russell G., Paterson, Martin J. (2012) A Time-Dependent Density Functional Theory Study of the Structure and Electronic Spectroscopy of the Group 7 Mixed-Metal Carbonyls: MnTc(CO)10, MnRe(CO)10, and TcRe(CO)10. The Journal of Physical Chemistry A, 116 (37). 9295-9304 doi:10.1021/jp3073969
Coe, Jeremy P., Almeida, Nuno M. S., Paterson, Martin J. (2017) Investigation of challenging spin systems using Monte Carlo configuration interaction and the density matrix renormalization group. Journal of Computational Chemistry, 38 (31). 2701-2712 doi:10.1002/jcc.25057
Murphy, Paul, McKinlay, Russell G., Dalgarno, Scott J., Paterson, Martin J. (2015) Toward Understanding of the Lower Rim Binding Preferences of Calix[4]arene. The Journal of Physical Chemistry A, 119 (22). 5804-5815 doi:10.1021/acs.jpca.5b02624
Farrugia, Louis J., Evans, Cameron (2005) Experimental X-ray Charge Density Studies on the Binary Carbonyls Cr(CO)6, Fe(CO)5, and Ni(CO)4. The Journal of Physical Chemistry A, 109 (39). 8834-8848 doi:10.1021/jp053107n
Arantes, Guilherme Menegon, Field, Martin J. (2015) Ferric–Thiolate Bond Dissociation Studied with Electronic Structure Calculations. The Journal of Physical Chemistry A, 119 (39). 10084-10090 doi:10.1021/acs.jpca.5b05658
Liu, Yingdi, Sander, Stanley P. (2015) Rate Constant for the OH + CO Reaction at Low Temperatures. The Journal of Physical Chemistry A, 119 (39). 10060-10066 doi:10.1021/acs.jpca.5b07220
Qu, Hui, Wang, Guanjun, Zhou, Mingfei (2016) Infrared Photodissociation Spectroscopy and Density Functional Theory Study of Carbon Suboxide Complexes [M(CO)4(C3O2)]+ (M = Fe, Co, Ni). The Journal of Physical Chemistry A, 120 (12). 1978-1984 doi:10.1021/acs.jpca.5b12716
North, Sasha C., Almeida, Nuno M. S., Melin, Timothé R. L., Wilson, Angela K. (2023) Multireference Wavefunction-Based Investigation of the Ground and Excited States of LrF and LrO. The Journal of Physical Chemistry A, 127 (1) 107-121 doi:10.1021/acs.jpca.2c06968
Zhou, Qunfei, Liu, Zhen-Fei, Marks, Tobin J., Darancet, Pierre (2021) Electronic Structure of Metallophthalocyanines, MPc (M = Fe, Co, Ni, Cu, Zn, Mg) and Fluorinated MPc. The Journal of Physical Chemistry A, 125 (19) 4055-4061 doi:10.1021/acs.jpca.0c10766
Guedes-Sobrinho, Diego, Nomiyama, Ricardo K., Chaves, Anderson S., Piotrowski, Maurício J., Da Silva, Juarez L. F. (2015) Structure, Electronic, and Magnetic Properties of Binary PtnTM55–n(TM = Fe, Co, Ni, Cu, Zn) Nanoclusters: A Density Functional Theory Investigation. The Journal of Physical Chemistry C, 119 (27). 15669-15679 doi:10.1021/acs.jpcc.5b02242
 
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