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Molecular Simulation Volume 41, 2015 - Issue 10-12: Proceedings of the 3rd International Conference on Molecular Simulation
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Proceedings of the 3rd International Conference on Molecular Simulation

Quantum simulation for muoniated and deuterated methyl radicals in implicit water solvent: combined ab initio path integral molecular dynamics and the polarizable continuum model simulation study

Kenta YamadaGraduate School of Nanobioscience, Yokohama City University, Yokohama, Japan
,
Yukio KawashimaGraduate School of Nanobioscience, Yokohama City University, Yokohama, Japan
&
Masanori TachikawaGraduate School of Nanobioscience, Yokohama City University, Yokohama, JapanCorrespondence[email protected]
Pages 832-839 | Received 12 Feb 2014, Accepted 18 Jun 2014, Published online: 14 Aug 2014

References

  • McKenzie I, Roduner E. Using polarized muons as ultrasensitive spin labels in free radical chemistry. Naturwissenschaften. 2009;96:873–887.
  • Rhodes CJ. Muonium—the second radioisotope of hydrogen—and its contribution to free radical chemistry. J Chem Soc Perkin Trans. 2. 2002 :1379–1396.
  • Sonier JE. Muon spin rotation/relaxation/resonance (μSR) [Internet]. 2002. p. 1–16. Available from: http://musr.triumf.ca/intro/musr/muSRBrochure.pdf.
  • Shiga M, Tachikawa M, Miura S. Ab initio molecular orbital calculation considering the quantum mechanical effect of nuclei by path integral molecular dynamics. Chem Phys Lett. 2000;332:396–402.
  • Shiga M, Tachikawa M, Miura S. A unified scheme for ab initio molecular orbital theory and path integral molecular dynamics. J Chem Phys. 2001;115:9149–9159.
  • Yamada K, Kawashima Y, Tachikawa M. Accurate prediction of hyperfine coupling constants in muoniated and hydrogenated ethyl radicals: ab initio path integral simulation study with density functional theory method. J Chem Theory Comput. 2014;10:2005–2015.
  • Marx D, Tuckerman ME, Jürg H, Parrinello M. The nature of the hydrated excess proton in water. Nature. 1999;397:601–604.
  • Tomasi J, Persico M. Molecular interactions in solution: an overview of methods based on continuous distributions of the solvent. Chem Rev. 1994;94:2027–2094.
  • McKenzie I, Brodovitch J-C, Ghandi K, McCollum BM, Percival PW. Hyperfine coupling in methyl radical isotopomers. J Phys Chem A. 2007;111:10625–10634.
  • McKenzie I, Addison-Jones B, Brodovitch J-C, Ghandi K, Kecman S, Percival PW. Detection of the muoniated methyl radical. J Phys Chem A. 2002;106:7083–7085.
  • Chandler D, Wolynes PG. Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids. J Chem Phys. 1981;74:4078–4095.
  • Cohen AJ, Handy NC. Dynamic correlation. Mol Phys. 2001;99:607–615.
  • McLean AD, Chandler GS. Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z = 11–18. J Chem Phys. 1980;72:5639–5648.
  • Krishnan R, Binkley JS, Seeger R, Pople JA. Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions. J Chem Phys. 1980;72:650–654.
  • Martyna GJ, Klein ML, Tuckerman M. Nosé–Hoover chains: the canonical ensemble via continuous dynamics. J Chem Phys. 1992;97:2635–2643.
  • Yamada K, Kawashima Y, Tachikawa M. Muon-electron hyperfine coupling constants of muoniated ethyl radical: a path integral simulation study with semiempirical molecular orbital method. Chin J Phys. 2014;52:126–137.
  • Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA Jr, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas Ö, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ. Gaussian 09, Rev C.01. Wallingford, CT: Gaussian, Inc.; 2009.
  • Tomasi J, Mennucci B, Cancès E. The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level. J Mol Struct THEOCHEM. 1999;464:211–226.
  • Cramer CJ, Truhlar DG. Implicit solvation models: equilibria, structure, spectra, and dynamics. Chem. Rev. 1999;99:2161–2200.
  • Takano Y, Houk KN. Benchmarking the conductor-like polarizable continuum model (CPCM) for aqueous solvation free energies of neutral and ionic organic molecules. J Chem Theory Comput. 2005;1:70–77.
  • Barone V, Cossi M. Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model. J Phys Chem A. 2001;5639:1995–2001.
  • Herman MF, Bruskin EJ, Berne BJ. On path integral Monte Carlo simulations. J Chem Phys. 1982;76:5150–5155.

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