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The Journal of Chemical Physics|July 24, 2010
Excited state geometry of photoactive yellow protein chromophore: a combined conductorlike polarizable continuum model and time-dependent density functional studyYali Wang, Hui Li
The Journal of Chemical Physics|July 24, 2010
Assigning quantum labels to variationally computed rotational-vibrational eigenstates of polyatomic moleculesEdit Mátyus, Csaba Fábri, Tamás Szidarovszky, et al.
The Journal of Chemical Physics|July 24, 2010
Distance and angular holonomic constraints in molecular simulationsDavid Dubbeldam, Gloria A E Oxford, Rajamani Krishna, et al.
The Journal of Chemical Physics|July 24, 2010
Quantum corrected Langevin dynamics for adsorbates on metal surfaces interacting with hot electronsThomas Olsen, Jakob Schiotz
The Journal of Chemical Physics|July 24, 2010
Quasi-Newton parallel geometry optimization methodsSteven K Burger, Paul W Ayers
The Journal of Chemical Physics|July 24, 2010
A harmonic transition state approximation for the duration of reactive events in complex molecular rearrangementsSrabanti Chaudhury, Dmitrii E Makarov
The Journal of Chemical Physics|July 24, 2010
Calculation of anharmonic OH phonon dispersion curves for the Mg(OH)2 crystalPavlin D Mitev, Kersti Hermansson, Wim J Briels
The Journal of Chemical Physics|July 24, 2010
Pyrimidine and halogenated pyrimidines near edge x-ray absorption fine structure spectra at C and N K-edges: experiment and theoryP Bolognesi, P O'Keeffe, Y Ovcharenko, et al.
The Journal of Chemical Physics|July 24, 2010
Quantum chemical topology study on the electronic structure of cis- and trans-FONOSlawomir Berski, Zdzislaw Latajka, Agnieszka J Gordon
The Journal of Chemical Physics|July 24, 2010
Temperature dependence of binary and ternary recombination of D3+ ions with electronsT Kotrík, P Dohnal, I Korolov, et al.
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