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Journal of Chemical Theory and Computation|June 14, 2011
Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-ligand ComplexesJohn C Faver, Mark L Benson, Xiao He, et al.Journal of Chemical Theory and Computation|June 1, 2021
Harnessing the Power of Multi-GPU Acceleration into the Quantum Interaction Computational Kernel ProgramMadushanka Manathunga, Chi Jin, Vinícius Wilian D Cruzeiro, et al.The Journal of Chemical Physics|June 10, 2024
Amber free energy tools: Interoperable software for free energy simulations using generalized quantum mechanical/molecular mechanical and machine learning potentialsYujun Tao, Timothy J Giese, Şölen Ekesan, et al.The Journal of Chemical Physics|November 4, 2017
The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactionsLori A Burns, John C Faver, Zheng Zheng, et al.Research Square|April 1, 2025
Accurate quantum-centric simulations of supramolecular interactionsDanil Kaliakin, Akhil Shajan, Javier Robledo Moreno, et al.Journal of Chemical Theory and Computation|July 8, 2025
Toward Quantum-Centric Simulations of Extended Molecules: Sample-Based Quantum Diagonalization Enhanced with Density Matrix Embedding TheoryAkhil Shajan, Danil Kaliakin, Abhishek Mitra, et al.Communications Physics|October 13, 2025
Accurate quantum-centric simulations of intermolecular interactionsDanil Kaliakin, Akhil Shajan, Fangchun Liang, et al.Journal of Chemical Information and Modeling|March 9, 2026
Automated Force Field Developer and Optimizer Platform: Torsion ReparameterizationAlejandro Blanco-Gonzalez, William Betancourt, Ryan Michael Snyder, et al.Nature Communications|July 2, 2025
Cooperative and inhibitory ion transport in functionalized angstrom-scale two-dimensional channelsMingzhan Wang, Qinsi Xiong, Xiaolin Yue, et al.Chemical Reviews|May 12, 2021
Quantum Chemistry Calculations for MetabolomicsRicardo M Borges, Sean M Colby, Susanta Das, et al.Pageof 23