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Journal of Chemical Theory and Computation|July 3, 2018
Firefly Algorithm Applied to Noncollinear Magnetic Phase Materials PredictionAdam Payne, Guillermo Avendaño-Franco, Eric Bousquet, et al.Journal of Chemical Theory and Computation|July 3, 2018
A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and BenchmarksPierre-François Loos, Anthony Scemama, Aymeric Blondel, et al.Journal of Chemical Theory and Computation|July 4, 2018
Kinetic-Energy Density-Functional Theory on a LatticeIris Theophilou, Florian Buchholz, F G Eich, et al.Journal of Chemical Theory and Computation|July 4, 2018
Double Precision Is Not Needed for Many-Body Calculations: Emergent Conventional WisdomPavel Pokhilko, Evgeny Epifanovsky, Anna I KrylovJournal of Chemical Theory and Computation|July 4, 2018
Understanding Processes Following Resonant Electron Attachment: Minimum-Energy Crossing Points between Anionic and Neutral Potential Energy SurfacesZsuzsanna Benda, Thomas-C JagauJournal of Chemical Theory and Computation|July 4, 2018
Importance of Accurate Structures for Quantum Chemistry Embedding Methods: Which Strategy Is Better?Erik Rosendahl Kjellgren, Jógvan Magnus Haugaard Olsen, Jacob KongstedJournal of Chemical Theory and Computation|July 10, 2018
High-Throughput Screening Approach for Nanoporous Materials Genome Using Topological Data Analysis: Application to ZeolitesYongjin Lee, Senja D Barthel, Paweł Dłotko, et al.Journal of Chemical Theory and Computation|June 9, 2018
Globally Optimal Catalytic Fields - Inverse Design of Abstract Embeddings for Maximum Reaction Rate AccelerationMark Dittner, Bernd HartkeJournal of Chemical Theory and Computation|June 13, 2018
Polarizable Molecular Simulations Reveal How Silicon-Containing Functional Groups Govern the Desalination Mechanism in Nanoporous GrapheneYudong Qiu, Benedict R Schwegler, Lee-Ping WangJournal of Chemical Theory and Computation|June 14, 2018
Phaseless Auxiliary-Field Quantum Monte Carlo on Graphical Processing UnitsJames Shee, Evan J Arthur, Shiwei Zhang, et al.Pageof 1,126