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Journal of Chemical Theory and Computation|December 2, 2015
On the Catalytic Role of Ge(+) and Se(+) in the Oxygen Transport Activation of N2O by COS Chiodo, F Rondinelli, N Russo, et al.Journal of Chemical Theory and Computation|December 2, 2015
Full Configuration-Interaction Study on the Tetrahedral Li4 ClusterAntonio Monari, Jose Pitarch-Ruiz, Gian Luigi Bendazzoli, et al.Journal of Chemical Theory and Computation|December 2, 2015
Combining Elastic Network Analysis and Molecular Dynamics Simulations by Hamiltonian Replica ExchangeMartin ZachariasJournal of Chemical Theory and Computation|December 2, 2015
Response of Scalar Fields and Hydrogen Bonding to Excited-State Molecular Solvation of Carbonyl CompoundsAnant D Kulkarni, Benedetta Mennucci, Jacopo TomasiJournal of Chemical Theory and Computation|December 2, 2015
Embedding Fragment ab Initio Model Potentials in CASSCF/CASPT2 Calculations of Doped Solids: Implementation and ApplicationsBen Swerts, Liviu F Chibotaru, Roland Lindh, et al.Journal of Chemical Theory and Computation|December 2, 2015
Theory of High-Spin d(4) Complexes: An Angular-Overlap Model Parametrization of the Ligand Field in Vibronic-Coupling CalculationsGraham Carver, Markus Thut, Christopher Noble, et al.Journal of Chemical Theory and Computation|December 2, 2015
Theoretical Investigation of the Geometries and UV-vis Spectra of Poly(l-glutamic acid) Featuring a Photochromic Azobenzene Side ChainPierre-François Loos, Julien Preat, Adèle D Laurent, et al.Journal of Chemical Theory and Computation|December 2, 2015
Mechanism of the Ethylene Polymerization at Very High PressureMartina Mugnai, Marco Pagliai, Gianni Cardini, et al.Journal of Chemical Theory and Computation|December 2, 2015
Molecular Dynamics of Surface-Moving Thermally Driven NanocarsAlexei V Akimov, Alexander V Nemukhin, Alexander A Moskovsky, et al.Journal of Chemical Theory and Computation|December 2, 2015
Implicit Solvent Models and the Energy Landscape for Aggregation of the Amyloidogenic KFFE PeptideBirgit Strodel, David J WalesPageof 1,126