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    JCC
    2008
    67views more  JCC 2008»
    Systematic investigation on the geometric dependence of the calculated nuclear magnetic shielding constants
    13 years 5 months ago
    Systematic investigation on the geometric dependence of the calculated nuclear magnetic shielding constants
    Download  ihome.ust.hk
    : We perform a systematic examination on the dependence of the calculated nuclear magnetic shielding constants on the chosen geometry for a selective set of density functional meth...
    Ying Zhang, Xin Xu, Yijing Yan
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    JCC
    2008
    105views more  JCC 2008»
    Retrieval of spectral and dynamic properties from two-dimensional infrared pump-probe experiments
    13 years 5 months ago
    Retrieval of spectral and dynamic properties from two-dimensional infrared pump-probe experiments
    Download  www.chim.unifi.it
    Abstract: We have developed a fitting algorithm able to extract spectral and dynamic properties of a three level oscillator from a two-dimensional infrared spectrum (2D-IR) detecte...
    Riccardo Chelli, Victor V. Volkov, Roberto Righini
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    JCC
    2008
    138views more  JCC 2008»
    Circular dichroism enhancement in large DNA aggregates simulated by a generalized oscillator model
    13 years 5 months ago
    Circular dichroism enhancement in large DNA aggregates simulated by a generalized oscillator model
    Download  hanicka.uochb.cas.cz
    Abstract: An increased circular dichroism (CD) signal of large molecular aggregates formed upon DNA condensation was observed a long time ago, and is often referred to as w-CD. The...
    Valery Andrushchenko, Petr Bour
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    JCC
    2008
    125views more  JCC 2008»
    Efficient electronic integrals and their generalized derivatives for object oriented implementations of electronic structure cal
    13 years 5 months ago
    Efficient electronic integrals and their generalized derivatives for object oriented implementations of electronic structure cal
    Download  www.qtp.ufl.edu
    : For the new parallel implementation of electronic structure methods in ACES III (Lotrich et al., in preparation) the present state-of-the-art algorithms for the evaluation of ele...
    Norbert Flocke, Victor Lotrich
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    JCC
    2008
    92views more  JCC 2008»
    Two-electron integral evaluation on the graphics processor unit
    13 years 5 months ago
    Two-electron integral evaluation on the graphics processor unit
    Download  cs.anu.edu.au
    : We propose the algorithm to evaluate the Coulomb potential in the ab initio density functional calculation on the graphics processor unit (GPU). The numerical accuracy required f...
    Koji Yasuda
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