Relevant bibliographies by topics / RI-CC2 Calculations

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Academic literature on the topic 'RI-CC2 Calculations'

Author: Grafiati
Published: 4 June 2021
Last updated: 15 February 2022

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Journal articles on the topic "RI-CC2 Calculations"

1

Hršak, Dalibor, Alireza Marefat Khah, Ove Christiansen, and Christof Hättig. "Polarizable Embedded RI-CC2 Method for Two-Photon Absorption Calculations." Journal of Chemical Theory and Computation 11, no. 8 (2015): 3669–78. http://dx.doi.org/10.1021/acs.jctc.5b00496.

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Tew, David P., Christof Hättig, and Nora K. Graf. "Anharmonic excited state frequencies of para-difluorobenzene, toluene and catechol using analytic RI-CC2 second derivatives." Physical Chemistry Chemical Physics 21, no. 26 (2019): 14063–72. http://dx.doi.org/10.1039/c8cp06952b.

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3

Hellweg, Arnim, Christof Hättig, Sebastian Höfener, and Wim Klopper. "Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn." Theoretical Chemistry Accounts 117, no. 4 (2007): 587–97. http://dx.doi.org/10.1007/s00214-007-0250-5.

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4

Kurtén, T., V. Loukonen, H. Vehkamäki, and M. Kulmala. "Amines are likely to enhance neutral and ion-induced sulfuric acid-water nucleation in the atmosphere more effectively than ammonia." Atmospheric Chemistry and Physics 8, no. 14 (2008): 4095–103. http://dx.doi.org/10.5194/acp-8-4095-2008.

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Abstract. We have studied the structure and formation thermodynamics of dimer clusters containing H2SO4 or HSO4− together with ammonia and seven different amines possibly present in the atmosphere, using the high-level ab initio methods RI-MP2 and RI-CC2. As expected from e.g. proton affinity data, the binding of all studied amine-H2SO4 complexes is significantly stronger than that of NH3•H2SO4, while most amine-HSO4− complexes are only somewhat more strongly bound than NH3•HSO4−. Further calculations on larger cluster structures containing dimethylamine or ammonia together with two H2SO4 mole
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Kurtén, T., V. Loukonen, H. Vehkamäki, and M. Kulmala. "Amines are likely to enhance neutral and ion-induced sulfuric acid-water nucleation in the atmosphere more effectively than ammonia." Atmospheric Chemistry and Physics Discussions 8, no. 2 (2008): 7455–76. http://dx.doi.org/10.5194/acpd-8-7455-2008.

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Abstract. We have studied the structure and formation thermodynamics of dimer clusters containing H2SO4 or HSO4− together with ammonia and seven different amines possibly present in the atmosphere, using the high-level ab initio methods RI-MP2 and RI-CC2. As expected from e.g. proton affinity data, the binding of all studied amine – H2SO4 complexes is significantly stronger than that of NH3•H2SO4, while most amine – HSO4− complexes are only somewhat more strongly bound than NH3•HSO4−. Further calculations on larger cluster structures containing dimethylamine or ammonia together with two H2SO4
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6

Petrushenko, Konstantin B., Igor K. Petrushenko, Olga V. Petrova, Lyubov N. Sobenina, Igor A. Ushakov, and Boris A. Trofimov. "Environment-Responsive 8-CF3-BODIPY Dyes with Aniline Groups at the 3 Position: Synthesis, Optical Properties and RI-CC2 Calculations." Asian Journal of Organic Chemistry 6, no. 7 (2017): 852–61. http://dx.doi.org/10.1002/ajoc.201700117.

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7

LUKEŠ, VLADIMÍR, ROLAND ŠOLC, MARIO BARBATTI, HANS LISCHKA, and HARALD-FRIEDRICH KAUFFMANN. "TORSIONAL POTENTIALS AND FULL-DIMENSIONAL SIMULATION OF ELECTRONIC ABSORPTION SPECTRA OF para-PHENYLENEVINYLENE OLIGOMERS USING SEMIEMPIRICAL HAMILTONIANS." Journal of Theoretical and Computational Chemistry 09, no. 01 (2010): 249–63. http://dx.doi.org/10.1142/s0219633610005645.

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A systematic study of torsional potential curves in electronic ground state based on second-order Møller–Plesset energy (MP2), density functional theory (DFT), and Austin mode 1 (AM1) methods is presented for para-phenylenevinylene oligomers constructed from two to four aromatic rings. The semiempirical AM1 approach gives the correct location of potential energy minima in comparison with the reference MP2 calculations and literature data. However, the semiempirical AM1 energy barriers at perpendicular orientation are ca. 30% smaller than the MP2 ones. The DFT calculations indicate optimal plan
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8

Hättig, Christof. "Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core–valence and quintuple-ζ basis sets for H to Ar and QZVPP basis sets for Li to Kr". Phys. Chem. Chem. Phys. 7, № 1 (2005): 59–66. http://dx.doi.org/10.1039/b415208e.

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9

Baudin, Pablo, and Kasper Kristensen. "LoFEx — A local framework for calculating excitation energies: Illustrations using RI-CC2 linear response theory." Journal of Chemical Physics 144, no. 22 (2016): 224106. http://dx.doi.org/10.1063/1.4953360.

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Dissertations / Theses on the topic "RI-CC2 Calculations"

1

Vyas, Shubham. "Computational And Experimental Studies Towards The Development Of Novel Therapeutics Against Organophosphorus Nerve Agents: Butyrylcholinesterase And Paraoxonase." The Ohio State University, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=osu1309974326.

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