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Journal of Chemical Theory and Computation|December 2, 2015
Benzene Dimer: Dynamic Structure and Thermodynamics Derived from On-the-Fly ab initio DFT-D Molecular Dynamic SimulationsJan Řezáč, Pavel HobzaJournal of Chemical Theory and Computation|December 2, 2015
Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent InteractionsYan Zhao, Donald G TruhlarJournal of Chemical Theory and Computation|December 2, 2015
Structures, Bonding, and One-Bond B-N and B-H Spin-Spin Coupling Constants for a Series of Neutral and Anionic Five-Membered Rings Containing BN BondsManuel Yáñez, Otilia Mó, Ibon Alkorta, et al.Journal of Chemical Theory and Computation|December 2, 2015
On the Pt(+) and Rh(+) Catalytic Activity in the Nitrous Oxide Reduction by Carbon MonoxideF Rondinelli, N Russo, M ToscanoJournal of Chemical Theory and Computation|December 2, 2015
Theoretical and Crystallographic Study of the Dual σ/π Anion Binding Affinity of Quinolizinylium CationCarolina Estarellas, Antonio Frontera, David Quiñonero, et al.Journal of Chemical Theory and Computation|December 2, 2015
Assessment of the Performance of the M05-2X and M06-2X Exchange-Correlation Functionals for Noncovalent Interactions in BiomoleculesEdward G Hohenstein, Samuel T Chill, C David SherrillJournal of Chemical Theory and Computation|December 2, 2015
Accurate Spin-State Energies for Iron ComplexesMarcel SwartJournal of Chemical Theory and Computation|December 2, 2015
Flat-Bottom Strategy for Improved Accuracy in Protein Side-Chain PlacementsVictor Wai Tak Kam, William A GoddardJournal of Chemical Theory and Computation|December 4, 2015
General Protein Data Bank-Based Collective Variables for Protein FoldingAlbert Ardevol, Ferruccio Palazzesi, Gareth A Tribello, et al.Journal of Chemical Theory and Computation|December 4, 2015
Searching for Saddle Points by Using the Nudged Elastic Band Method: An Implementation for Gas-Phase SystemsNúria González-García, Jingzhi Pu, Àngels González-Lafont, et al.Pageof 1,126