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Journal of Chemical Theory and Computation|December 14, 2016
A Nonorthogonal State-Interaction Approach for Matrix Product State Wave FunctionsStefan Knecht, Sebastian Keller, Jochen Autschbach, et al.Journal of Chemical Theory and Computation|December 14, 2016
When is the Fukui Function Not Normalized? The Danger of Inconsistent Energy Interpolation Models in Density Functional TheoryFarnaz Heidar-Zadeh, Ramón Alain Miranda-Quintana, Toon Verstraelen, et al.Journal of Chemical Theory and Computation|December 14, 2016
Probing Hydration Patterns in Class-A GPCRs via Biased MD: The A2A ReceptorSyeda Rehana Zia, Roberto Gaspari, Sergio Decherchi, et al.Journal of Chemical Theory and Computation|December 10, 2016
Accurate Modeling of Scaffold Hopping Transformations in Drug DiscoveryLingle Wang, Yuqing Deng, Yujie Wu, et al.Journal of Chemical Theory and Computation|December 13, 2016
Mixture of Clustered Bayesian Neural Networks for Modeling Friction Processes at the NanoscaleMartha A Zaidan, Filippo F Canova, Lasse Laurson, et al.Journal of Chemical Theory and Computation|December 14, 2016
Development of a Simple Electron Transfer and Polarization Model and Its Application to Biological SystemsDavid J DillerJournal of Chemical Theory and Computation|December 14, 2016
Calculation of Configurational Entropy Differences from Conformational Ensembles Using Gaussian MixturesGergely Gyimesi, Péter Závodszky, András SzilágyiJournal of Chemical Theory and Computation|December 14, 2016
Entanglement in the Born-Oppenheimer ApproximationArtur F Izmaylov, Ignacio FrancoJournal of Chemical Theory and Computation|December 14, 2016
Improved Minimum Mode Following Method for Finding First Order Saddle PointsManuel Plasencia Gutiérrez, Carlos Argáez, Hannes JónssonJournal of Chemical Theory and Computation|December 16, 2016
An EOM-CCSD-PCM Benchmark for Electronic Excitation Energies of Solvated MoleculesSijin Ren, Joseph Harms, Marco CaricatoPageof 1,126