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Beckett, Daniel, Edelmann, Marc, Raff, Jonathan D., Raghavachari, Krishnan (2017) Hidden complexities in the reaction of H2O2 and HNO revealed by ab initio quantum chemical investigations. Physical Chemistry Chemical Physics, 19 (43). 29549-29560 doi:10.1039/c7cp05883g

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Reference TypeJournal (article/letter/editorial)
TitleHidden complexities in the reaction of H2O2 and HNO revealed by ab initio quantum chemical investigations
JournalPhysical Chemistry Chemical Physics
AuthorsBeckett, DanielAuthor
Edelmann, MarcAuthor
Raff, Jonathan D.Author
Raghavachari, KrishnanAuthor
Year2017Volume19
Issue43
PublisherRoyal Society of Chemistry (RSC)
DOIdoi:10.1039/c7cp05883gSearch in ResearchGate
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Mindat Ref. ID4031852Long-form Identifiermindat:1:5:4031852:9
GUID0
Full ReferenceBeckett, Daniel, Edelmann, Marc, Raff, Jonathan D., Raghavachari, Krishnan (2017) Hidden complexities in the reaction of H2O2 and HNO revealed by ab initio quantum chemical investigations. Physical Chemistry Chemical Physics, 19 (43). 29549-29560 doi:10.1039/c7cp05883g
Plain TextBeckett, Daniel, Edelmann, Marc, Raff, Jonathan D., Raghavachari, Krishnan (2017) Hidden complexities in the reaction of H2O2 and HNO revealed by ab initio quantum chemical investigations. Physical Chemistry Chemical Physics, 19 (43). 29549-29560 doi:10.1039/c7cp05883g
In(2017) Physical Chemistry Chemical Physics Vol. 19 (43) Royal Society of Chemistry (RSC)

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Snyder, Lawrence C., Raghavachari, Krishnan (1984) Ab initio quantum chemical study of the dimerization of silicon monoxide. The Journal of Chemical Physics, 80 (10) 5076-5079 doi:10.1063/1.446577
Gan, Yanzhen, Yue, Ling, Guo, Xugeng, Zhu, Chaoyuan, Cao, Zexing (2017) Multi-state nonadiabatic deactivation mechanism of coumarin revealed by ab initio on-the-fly trajectory surface hopping dynamic simulation. Physical Chemistry Chemical Physics, 19 (19). 12094-12106 doi:10.1039/c6cp08929a
Foley, Casey D., Joalland, Baptiste, Alavi, S. Tahereh, Suits, Arthur G. (2018) Mixed transitions in the UV photodissociation of propargyl chloride revealed by slice imaging and multireference ab initio calculations. Physical Chemistry Chemical Physics, 20 (43). 27474-27481 doi:10.1039/c8cp04596h
Kabbe, Gabriel, Dreßler, Christian, Sebastiani, Daniel (2017) Proton mobility in aqueous systems: combining ab initio accuracy with millisecond timescales. Physical Chemistry Chemical Physics, 19 (42). 28604-28609 doi:10.1039/c7cp05632j
Gao, Liang, Bu, Yuxiang (2017) Protonation-modulated localization of excess electrons in histidine aqueous solutions revealed by ab initio molecular dynamics simulations: anion-centered versus cation-centered localization. Physical Chemistry Chemical Physics, 19 (21). 13807-13818 doi:10.1039/c7cp01847a
Li, Anyang, Xie, Changjian, Xie, Daiqian, Guo, Hua (2011) A global ab initio potential energy surface for HNO (a3A″) and quantum mechanical studies of vibrational states and reaction dynamics. The Journal of Chemical Physics, 134 (19). 194309pp. doi:10.1063/1.3592375
Raghavachari, Krishnan (1991) Sequential clustering reactions of SiH+ with silane: An ab initio molecular orbital study. The Journal of Chemical Physics, 95 (10). 7373-7388 doi:10.1063/1.461363
Beckett, Daniel, Krukau, Aliaksandr, Raghavachari, Krishnan (2017) Charge redistribution in QM:QM ONIOM model systems: a constrained density functional theory approach. Molecular Physics, 115. 2813-2822 doi:10.1080/00268976.2017.1333643
Beckett, Daniel, El-Baba, Tarick J., Gilbert, Kevin, Clemmer, David E., Raghavachari, Krishnan (2019) Untangling Hydrogen Bond Networks with Ion Mobility Spectrometry and Quantum Chemical Calculations: A Case Study on H+XPGG. The Journal of Physical Chemistry B, 123 (27). 5730-5741 doi:10.1021/acs.jpcb.9b03803
Kulkarni, Anant D., Pathak, Rajeev K., Bartolotti, Libero J. (2005) Structures, Energetics, and Vibrational Spectra of H2O2···(H2O)n,n= 1−6 Clusters:  Ab Initio Quantum Chemical Investigations. The Journal of Physical Chemistry A, 109 (20). 4583-4590 doi:10.1021/jp044545h
Raghavachari, Krishnan, Roth, Heinz D. (1989) Radical cations of hexamethylprismane: ab initio calculations and nuclear spin polarization results. Journal Of The American Chemical Society, 111 (18) 7132-7136 doi:10.1021/ja00200a035
 
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