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Journal of Chemical Theory and Computation|November 19, 2015
Characterization and Quantification of Polyradical CharacterEloy Ramos-Cordoba, Pedro SalvadorJournal of Chemical Theory and Computation|November 19, 2015
Assessing the Performance of CASPT2 and DFT Methods for the Description of Long, Multicenter Bonding in Dimers between Radical IonsMarçal Capdevila-Cortada, Jordi Ribas-Arino, Juan J NovoaJournal of Chemical Theory and Computation|November 19, 2015
RESPAC: Method to Determine Partial Charges in Coarse-Grained Protein Model and Its Application to DNA-Binding ProteinsTsuyoshi Terakawa, Shoji TakadaJournal of Chemical Theory and Computation|November 19, 2015
Chelation-Induced Quenching of Two-Photon Absorption of Azacrown Ether Substituted Distyryl Benzene for Metal Ion SensingN Arul Murugan, Robert Zaleśny, Jacob Kongsted, et al.Journal of Chemical Theory and Computation|November 19, 2015
Anisotropic Contributions to Protein-Protein InteractionsLeigh J Quang, Stanley I Sandler, Abraham M LenhoffJournal of Chemical Theory and Computation|November 19, 2015
Extension of the Universal Force Field to Metal-Organic FrameworksMatthew A Addicoat, Nina Vankova, Ismot Farjana Akter, et al.Journal of Chemical Theory and Computation|November 19, 2015
A Comparison of Advanced Monte Carlo Methods for Open Systems: CFCMC vs CBMCAriana Torres-Knoop, Sayee Prasaad Balaji, Thijs J H Vlugt, et al.Journal of Chemical Theory and Computation|November 19, 2015
An ab Initio Benchmark and DFT Validation Study on Gold(I)-Catalyzed Hydroamination of AlkynesGianluca Ciancaleoni, Sergio Rampino, Daniele Zuccaccia, et al.Journal of Chemical Theory and Computation|November 19, 2015
Unifying General and Segmented Contracted Basis Sets. Segmented Polarization Consistent Basis SetsFrank JensenJournal of Chemical Theory and Computation|November 19, 2015
Mechanism of Olefin Asymmetric Hydrogenation Catalyzed by Iridium Phosphino-Oxazoline: A Pair Natural Orbital Coupled Cluster StudyManuel Sparta, Christoph Riplinger, Frank NeesePageof 1,139