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Journal of Chemical Theory and Computation|July 13, 2016
Toward a General Yet Effective Computational Approach for Diffusive Problems: Variable Diffusion Tensor and DVR Solution of the Smoluchowski Equation along a General One-Dimensional CoordinateAndrea Piserchia, Vincenzo BaroneJournal of Chemical Theory and Computation|July 14, 2016
Adaptive Resolution Simulation of Supramolecular Water: The Concurrent Making, Breaking, and Remaking of Water BundlesJulija Zavadlav, Siewert J Marrink, Matej PraprotnikJournal of Chemical Theory and Computation|July 14, 2016
A New Anisotropic Charge-Equilibration Method for Self-Assembly of Organics on Metal Surface: d-Alaninol on Cu(100)A Palma, M SattaJournal of Chemical Theory and Computation|July 14, 2016
The Delicate Balance of Static and Dynamic Electron CorrelationChristopher J Stein, Vera von Burg, Markus ReiherJournal of Chemical Theory and Computation|July 14, 2016
A New, Dispersion-Driven Intermolecular Arrangement for the Benzene-Water Octamer Complex: Isomers and Analysis of their Vibrational SpectraEvangelos Miliordos, Edoardo Aprà, Sotiris S XantheasJournal of Chemical Theory and Computation|July 26, 2017
The Spin-Flip Variant of the Algebraic-Diagrammatic Construction Yields the Correct Topology of S1/S0 Conical IntersectionsDaniel Lefrancois, Deniz Tuna, Todd J Martínez, et al.Journal of Chemical Theory and Computation|September 22, 2017
Exchange-Hole Dipole Dispersion Model for Accurate Energy Ranking in Molecular Crystal Structure Prediction II: Nonplanar MoleculesSarah R Whittleton, A Otero-de-la-Roza, Erin R JohnsonJournal of Chemical Theory and Computation|August 5, 2017
Moderate-Cost Ab Initio Thermochemistry with Chemical AccuracyÁdám Ganyecz, Mihály Kállay, József CsontosJournal of Chemical Theory and Computation|September 26, 2017
Density-Based Multilevel Hartree-Fock ModelSandra Sæther, Thomas Kjærgaard, Henrik Koch, et al.Journal of Chemical Theory and Computation|September 28, 2017
How To Arrive at Accurate Benchmark Values for Transition Metal Compounds: Computation or Experiment?Yuri A Aoto, Ana Paula de Lima Batista, Andreas Köhn, et al.Pageof 1,126