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Journal of Chemical Theory and Computation|November 20, 2015
Orbital Analysis and Excited-State Calculations in an Energy-Based Fragmentation MethodTakashi Tsuchiya, Kushal Shrestha, Elena JakubikovaJournal of Chemical Theory and Computation|November 20, 2015
Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization EnergiesKatja Hansen, Grégoire Montavon, Franziska Biegler, et al.Journal of Chemical Theory and Computation|November 20, 2015
Convergence of the Interaction Energies in Noncovalent Complexes in the Coupled-Cluster Methods Up to Full Configuration InteractionLucia Šimová, Jan Řezáč, Pavel HobzaJournal of Chemical Theory and Computation|November 20, 2015
Nonlocal van der Waals Approach Merged with Double-Hybrid Density Functionals: Toward the Accurate Treatment of Noncovalent InteractionsJuan Aragó, Enrique Ortí, Juan C Sancho-GarcíaJournal of Chemical Theory and Computation|November 20, 2015
Diabatic Molecular Orbitals, Potential Energies, and Potential Energy Surface Couplings by the 4-fold Way for Photodissociation of PhenolXuefei Xu, Ke R Yang, Donald G TruhlarJournal of Chemical Theory and Computation|November 20, 2015
Intermolecular Contact Potentials for Protein-Protein Interactions Extracted from Binding Free Energy Changes upon MutationIain H Moal, Juan Fernandez-RecioJournal of Chemical Theory and Computation|November 20, 2015
Convergence of QM/MM and Cluster Models for the Spectroscopic Properties of the Oxygen-Evolving Complex in Photosystem IIMarius Retegan, Frank Neese, Dimitrios A PantazisJournal of Chemical Theory and Computation|November 20, 2015
Squaroglitter: A 3,4-Connected Carbon NetDasari L V K Prasad, Nicholas M Gerovac, Michael J Bucknum, et al.Journal of Chemical Theory and Computation|November 20, 2015
Macromolecular Entropy Can Be Accurately Computed from ForceUlf Hensen, Frauke Gräter, Richard H HenchmanJournal of Chemical Theory and Computation|November 20, 2015
Holomorphic Hartree-Fock Theory and Configuration InteractionHamish G Hiscock, Alex J W ThomPageof 1,135