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DanHickstein ab-initio [10 articles]

最近 DanHickstein さんのライブラリに追加された論文の中から タグ ab-initio. You can also see everyone's ab-initio.
  • notes Gaussian 03, Revision C.02
    (2003)
    by MJ Frisch, GW Trucks, HB Schlegel, GE Scuseria, MA Robb, JR Cheeseman, JA Montgomery, T Vreven, KN Kudin, JC Burant, JM Millam, SS Iyengar, J Tomasi, V Barone, B Mennucci, M Cossi, G Scalmani, N Rega, GA Petersson, H Nakatsuji, M Hada, M Ehara, K Toyota, R Fukuda, J Hasegawa, M Ishida, T Nakajima, Y Honda, O Kitao, H Nakai, M Klene, X Li, JE Knox, HP Hratchian, JB Cross, V Bakken, C Adamo, J Jaramillo, R Gomperts, RE Stratmann, O Yazyev, AJ Austin, R Cammi, C Pomelli, JW Ochterski, PY Ayala, K Morokuma, GA Voth, P Salvador, JJ Dannenberg, VG Zakrzewski, S Dapprich, AD Daniels, MC Strain, O Farkas, DK Malick, AD Rabuck, K Raghavachari, JB Foresman, JV Ortiz, Q Cui, AG Baboul, S Clifford, J Cioslowski, BB Stefanov, G Liu, A Liashenko, P Piskorz, I Komaromi, RL Martin, DJ Fox, T Keith, Al MA Laham, CY Peng, A Nanayakkara, M Challacombe, PMW Gill, B Johnson, W Chen, MW Wong, C Gonzalez, JA Pople
    posted to ab-initio computational-chemistry thesis2008 by DanHickstein on 2008-07-17 10:34:25 as **
  • Quantum Chemistry
    (2006)
    by John P Lowe, Kirk A Peterson
    posted to ab-initio computational-chemistry dft thesis2008 by DanHickstein on 2008-07-12 14:25:42 as **
  • A black-box self-consistent field convergence algorithm: One step closer
    The Journal of Chemical Physics, Vol. 116, No. 19. (2002), pp. 8255-8261.
    by Konstantin N Kudin, Gustavo E Scuseria, Eric Cancès
    posted to ab-initio computational-chemistry thesis2008 tonto by DanHickstein on 2008-07-12 14:18:18 as **
  • Tonto: A Fortran Based Object-Oriented System for Quantum Chemistry and Crystallography
    Computational Science — ICCS 2003 (2003), pp. 707-707.
    by Dylan Jayatilaka, Daniel Grimwood
    posted to ab-initio computational-chemistry crystallography thesis2008 tonto by DanHickstein on 2008-07-12 14:02:00 as **
  • Effective molecular polarizabilities and crystal refractive indices estimated from x-ray diffraction data
    The Journal of Chemical Physics, Vol. 125, No. 17. (2006), pp. 174505-174505.
    by Andrew E Whitten, Dylan Jayatilaka, Mark A Spackman
    posted to ab-initio computational-chemistry crystallography nlo polarizability prb shg thesis2008 tonto by DanHickstein on 2008-07-12 13:59:02 as **
  • Chemical Modeling: applications and theory
    Vol. 1 (1999)
    by Alan Hinchcliffe
    posted to ab-initio computational-chemistry dft thesis2008 by DanHickstein on 2008-07-12 13:52:44 as read
  • NIST Computatational Chemistry Comparison and Benchmark Database
    (2006)
    by Russell D Johnson
    posted to ab-initio computational-chemistry dft polarizability thesis2008 by DanHickstein on 2008-07-12 13:38:34 as **
  • Wavefunctions derived from experiment. I. Motivation and theory
    Acta Crystallographica Section A, Vol. 57, No. 1. (Jan 2001), pp. 76-86.
    by Dylan Jayatilaka, Daniel J Grimwood
    posted to ab-initio computational-chemistry crystallography prb thesis2008 by DanHickstein on 2008-07-12 13:32:22 as read
  • Molecular polarisabilities - a comparison of density functional theory with standard ab initio methods
    Chemical Physics Letters, Vol. 235, No. 1-2. (17 March 1995), pp. 1-4.
    by Sean A Mcdowell, Roger D Amos, Nicholas C Handy
    posted to ab-initio computational-chemistry dft polarizability thesis2008 by DanHickstein on 2008-07-11 22:48:49 as read
  • Inhomogeneous Electron Gas
    Physical Review, Vol. 136, No. 3B. (November 1964), pp. B864-B871.
    by P Hohenberg, W Kohn
    posted to ab-initio computational-chemistry dft thesis2008 by DanHickstein on 2008-07-11 22:32:39 as read along with 1 person and_ped10
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