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Journal of Chemical Theory and Computation|November 25, 2015
Assembling Small Silicon Clusters Using Criteria of Maximum Matching of the Fukui FunctionsEdison Osorio, Marta B Ferraro, Ofelia B Oña, et al.Journal of Chemical Theory and Computation|November 25, 2015
On the Importance of the Orbital Relaxation in Ground-State Coupled Cluster Calculations in Solution with the Polarizable Continuum Model of SolvationMarco Caricato, Giovanni ScalmaniJournal of Chemical Theory and Computation|November 25, 2015
A Benchmark Test Set for Alchemical Free Energy Transformations and Its Use to Quantify Error in Common Free Energy MethodsHimanshu Paliwal, Michael R ShirtsJournal of Chemical Theory and Computation|January 2, 2016
MN15-L: A New Local Exchange-Correlation Functional for Kohn-Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and SolidsHaoyu S Yu, Xiao He, Donald G TruhlarJournal of Chemical Theory and Computation|January 6, 2016
Calculations of Solvation Free Energy through Energy Reweighting from Molecular Mechanics to Quantum MechanicsXiangyu Jia, Meiting Wang, Yihan Shao, et al.Journal of Chemical Theory and Computation|January 7, 2016
A Highly-Efficient Implementation of the Doktorov Recurrence Equations for Franck-Condon CalculationsScott M Rabidoux, Victor Eijkhout, John F StantonJournal of Chemical Theory and Computation|November 18, 2015
Accuracy of current all-atom force-fields in modeling protein disordered statesFerruccio Palazzesi, Meher K Prakash, Massimiliano Bonomi, et al.Journal of Chemical Theory and Computation|November 18, 2015
Scalar relativistic calculations of hyperfine coupling constants using ab initio density matrix renormalization group method in combination with third-order Douglas-Kroll-Hess transformation: case studies on 4d transition metalsTran Nguyen Lan, Yuki Kurashige, Takeshi YanaiJournal of Chemical Theory and Computation|November 18, 2015
Accurate prediction of lattice energies and structures of molecular crystals with molecular quantum chemistry methodsTao Fang, Wei Li, Fangwei Gu, et al.Journal of Chemical Theory and Computation|November 18, 2015
Finite-size effect on the charging free energy of protein in explicit solventToru Ekimoto, Nobuyuki Matubayasi, Mitsunori IkeguchiPageof 1,139