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Journal of Chemical Theory and Computation|March 28, 2023
Analytical Formulation of the Second-Order Derivative of Energy for the Orbital-Optimized Variational Quantum Eigensolver: Application to PolarizabilityYuya O Nakagawa, Jiabao Chen, Shotaro Sudo, et al.Journal of Chemical Theory and Computation|March 28, 2023
Improved Elastic Image Pair Method for Finding Transition StatesYangqiu Liu, Hexiang Qi, Ming LeiJournal of Chemical Theory and Computation|March 28, 2023
Structures and Dynamics of DNA Mini-Dumbbells Are Force Field DependentLauren Winkler, Rodrigo Galindo-Murillo, Thomas E CheathamJournal of Chemical Theory and Computation|March 3, 2023
Quantifying the Molecular Polarization Response of Liquid Water Interfaces at Heterogeneously Charged SurfacesSucheol Shin, Adam P WillardJournal of Chemical Theory and Computation|March 20, 2023
Exploration and Exploitation Approaches Based on Generative Machine Learning to Identify Potent Small Molecule Inhibitors of α-Synuclein Secondary NucleationRobert I Horne, Mhd Hussein Murtada, Donghui Huo, et al.Journal of Chemical Theory and Computation|March 24, 2023
Super High-Throughput Screening of Enzyme Variants by Spectral Graph Convolutional Neural NetworksCarlos Ramírez-Palacios, Siewert J MarrinkJournal of Chemical Theory and Computation|May 4, 2021
Molecular Dynamics Approach to Calculate the Thermodiffusion (Soret and Seebeck) Coefficients of Salts in Aqueous SolutionsLeandro Rezende Franco, André Luiz Sehnem, Antônio Martins Figueiredo Neto, et al.Journal of Chemical Theory and Computation|May 4, 2021
Analyzing Dynamical Disorder for Charge Transport in Organic Semiconductors via Machine LearningPatrick Reiser, Manuel Konrad, Artem Fediai, et al.Journal of Chemical Theory and Computation|May 4, 2021
Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac-Coulomb(-Gaunt) HamiltonianLoïc Halbert, Marta L Vidal, Avijit Shee, et al.Journal of Chemical Theory and Computation|May 5, 2021
Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the TreesMaximilian Scheurer, Peter Reinholdt, Jógvan Magnus Haugaard Olsen, et al.Pageof 1,140