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Journal of Chemical Theory and Computation|February 9, 2019
Simulation of Inelastic Neutron Scattering Spectra Using OCLIMAXY Q Cheng, L L Daemen, A I Kolesnikov, et al.Journal of Chemical Theory and Computation|February 12, 2019
GFN2-xTB-An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion ContributionsChristoph Bannwarth, Sebastian Ehlert, Stefan GrimmeJournal of Chemical Theory and Computation|November 1, 2019
Second-Order Exchange-Dispersion Energy Based on a Multireference Description of MonomersMichał Hapka, Michał Przybytek, Katarzyna PernalJournal of Chemical Theory and Computation|October 31, 2017
Optical Gaps in Pristine and Heavily Doped Silicon Nanocrystals: DFT versus Quantum Monte Carlo BenchmarksR Derian, K Tokár, B Somogyi, et al.Journal of Chemical Theory and Computation|February 6, 2018
Reconstruction of Atomistic Structures from Coarse-Grained Models for Protein-DNA ComplexesMasahiro Shimizu, Shoji TakadaJournal of Chemical Theory and Computation|February 6, 2018
Computing the Free Energy without Collective VariablesAlex Rodriguez, Maria d'Errico, Elena Facco, et al.Journal of Chemical Theory and Computation|January 26, 2018
Interpolative Separable Density Fitting through Centroidal Voronoi Tessellation with Applications to Hybrid Functional Electronic Structure CalculationsKun Dong, Wei Hu, Lin LinJournal of Chemical Theory and Computation|January 27, 2018
Efficient Transition State Optimization of Periodic Structures through Automated Relaxed Potential Energy Surface ScansPhilipp N PlessowJournal of Chemical Theory and Computation|January 30, 2018
Topology-Based Approach to Predict Relative Stabilities of Charged and Functionalized FullerenesYang Wang, Sergio Díaz-Tendero, Manuel Alcamí, et al.Journal of Chemical Theory and Computation|August 24, 2017
Highly Efficient and Scalable Compound Decomposition of Two-Electron Integral Tensor and Its Application in Coupled Cluster CalculationsBo Peng, Karol KowalskiPageof 1,140