skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Diels-Alder addition to H2O@C60 an electronic and structural study

ORCiD logo; ; ;
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
Grant/Contract Number:  
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Chemical Physics Letters
Additional Journal Information:
Journal Name: Chemical Physics Letters Journal Volume: 685 Journal Issue: C; Journal ID: ISSN 0009-2614
Country of Publication:

Citation Formats

Reveles, J. Ulises, KC, Govinda, Baruah, Tunna, and Zope, Rajendra R. Diels-Alder addition to H2O@C60 an electronic and structural study. Netherlands: N. p., 2017. Web. doi:10.1016/j.cplett.2017.07.062.
Reveles, J. Ulises, KC, Govinda, Baruah, Tunna, & Zope, Rajendra R. Diels-Alder addition to H2O@C60 an electronic and structural study. Netherlands. doi:
Reveles, J. Ulises, KC, Govinda, Baruah, Tunna, and Zope, Rajendra R. Sun . "Diels-Alder addition to H2O@C60 an electronic and structural study". Netherlands. doi:
title = {Diels-Alder addition to H2O@C60 an electronic and structural study},
author = {Reveles, J. Ulises and KC, Govinda and Baruah, Tunna and Zope, Rajendra R.},
abstractNote = {},
doi = {10.1016/j.cplett.2017.07.062},
journal = {Chemical Physics Letters},
number = C,
volume = 685,
place = {Netherlands},
year = {2017},
month = {10}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Endohedral metallofullerenes: a unique host–guest association
journal, January 2011

  • Rodríguez-Fortea, Antonio; Balch, Alan L.; Poblet, Josep M.
  • Chemical Society Reviews, Vol. 40, Issue 7
  • DOI: 10.1039/c0cs00225a

Water clusters in a confined nonpolar environment
journal, July 2005

A Single Molecule of Water Encapsulated in Fullerene C60
journal, July 2011

Synthesis of a distinct water dimer inside fullerene C70
journal, March 2016

  • Zhang, Rui; Murata, Michihisa; Aharen, Tomoko
  • Nature Chemistry, Vol. 8, Issue 5
  • DOI: 10.1038/nchem.2464

Surgery of fullerenes
journal, January 2008

  • Murata, Michihisa; Murata, Yasujiro; Komatsu, Koichi
  • Chemical Communications, Issue 46
  • DOI: 10.1039/b811738a

Inhomogeneous Electron Gas
journal, November 1964

Transition Structures of Hydrocarbon Pericyclic Reactions
journal, June 1992

  • Houk, Kendall N.; Li, Yi; Evanseck, Jeffrey D.
  • Angewandte Chemie International Edition in English, Vol. 31, Issue 6
  • DOI: 10.1002/anie.199206821

Lanthanum complexes of spheroidal carbon shells
journal, December 1985

  • Heath, J. R.; O'Brien, S. C.; Zhang, Q.
  • Journal of the American Chemical Society, Vol. 107, Issue 25
  • DOI: 10.1021/ja00311a102

Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985

Stable Compounds of Helium and Neon: He@C60 and Ne@C60
journal, March 1993

Endohedral metallofullerenes
journal, May 2000

Geometry optimization in density functional methods: Geometry Optimization in Density Functional Methods
journal, March 2004

  • Reveles, J. Ulises; Köster, Andreas M.
  • Journal of Computational Chemistry, Vol. 25, Issue 9
  • DOI: 10.1002/jcc.20034

deMon2k: deMon2k
journal, November 2011

  • Geudtner, Gerald; Calaminici, Patrizia; Carmona-Espíndola, Javier
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 4
  • DOI: 10.1002/wcms.98

Endohedral Cluster Compounds: Inclusion of Helium within C60•⊕ and C70•⊕ through Collision Experiments
journal, July 1991

  • Weiske, Thomas; Böhme, Diethard K.; Hrušák, Jan
  • Angewandte Chemie International Edition in English, Vol. 30, Issue 7
  • DOI: 10.1002/anie.199108841

Quantum rotation of ortho and para-water encapsulated in a fullerene cage
journal, July 2012

  • Beduz, C.; Carravetta, M.; Chen, J. Y. - C.
  • Proceedings of the National Academy of Sciences, Vol. 109, Issue 32
  • DOI: 10.1073/pnas.1210790109

A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984

  • Nosé, Shuichi
  • The Journal of Chemical Physics, Vol. 81, Issue 1
  • DOI: 10.1063/1.447334

Endohedral Fullerenes
journal, May 2013

  • Popov, Alexey A.; Yang, Shangfeng; Dunsch, Lothar
  • Chemical Reviews, Vol. 113, Issue 8
  • DOI: 10.1021/cr300297r

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation
journal, February 1992

  • Godbout, Nathalie; Salahub, Dennis R.; Andzelm, Jan
  • Canadian Journal of Chemistry, Vol. 70, Issue 2
  • DOI: 10.1139/v92-079