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The Journal of Chemical Physics|August 3, 2011
Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding methodGuishan Zheng, Anders M N Niklasson, Martin KarplusPhysical Review Letters|June 1, 2004
Ab initio linear scaling response theory: electric polarizability by perturbed projectionValéry Weber, Anders M N Niklasson, Matt ChallacombeJournal of Chemical Theory and Computation|August 13, 2024
Efficient Mixed-Precision Matrix Factorization of the Inverse Overlap Matrix in Electronic Structure Calculations with AI-Hardware and GPUsAdela Habib, Joshua Finkelstein, Anders M N NiklassonJournal of Chemical Theory and Computation|November 18, 2015
Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and SolidsBálint Aradi, Anders M N Niklasson, Thomas FrauenheimJournal of Chemical Information and Modeling|October 6, 2025
Combining Reactive Quantum-Mechanical Molecular-Dynamics Simulations with Mutagenesis, Crystallography, and Enzyme Kinetics to Reveal Plausible Steps of Isocyanide Hydratase CatalysisRae A Corrigan Grove, Michael A Moxley, Christian F A Negre, et al.Journal of Chemical Theory and Computation|January 10, 2018
Higher-Order Extended Lagrangian Born-Oppenheimer Molecular Dynamics for Classical Polarizable ModelsAlex Albaugh, Teresa Head-Gordon, Anders M N NiklassonJournal of Chemical Theory and Computation|April 25, 2025
Shadow Molecular Dynamics for a Charge-Potential Equilibration ModelRobert Stanton, Mehmet Cagri Kaymak, Anders M N NiklassonThe Journal of Physical Chemistry Letters|March 29, 2017
Accurate Classical Polarization Solution with No Self-Consistent Field IterationsAlex Albaugh, Anders M N Niklasson, Teresa Head-GordonThe Journal of Chemical Physics|April 21, 2007
Time-reversible ab initio molecular dynamicsAnders M N Niklasson, C J Tymczak, Matt ChallacombePhysical Review Letters|October 10, 2006
Time-reversible Born-Oppenheimer molecular dynamicsAnders M N Niklasson, C J Tymczak, Matt ChallacombePageof 8