Building Force Fields: An Automatic, Systematic, and Reproducible Approach von Wang, Lee-Ping, Martinez, Todd J, Pande, Vijay S

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Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics von Makhov, Dmitry V, Glover, William J, Martinez, Todd J, Shalashilin, Dmitrii V

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Generating Efficient Quantum Chemistry Codes for Novel Architectures von Titov, Alexey V, Ufimtsev, Ivan S, Luehr, Nathan, Martinez, Todd J

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Physical chemistry: Seaming is believing von Martinez, Todd J

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Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics von Ufimtsev, Ivan S, Martinez, Todd J

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The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules von Isborn, Christine M, Mar, Brendan D, Curchod, Basile F. E, Tavernelli, Ivano, Martínez, Todd J

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Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation von Ufimtsev, Ivan S, Martinez, Todd J

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Ab Initio Quantum Chemistry for Protein Structures von Kulik, Heather J, Luehr, Nathan, Ufimtsev, Ivan S, Martinez, Todd J

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Mediation of donor–acceptor distance in an enzymatic methyl transfer reaction von Zhang, Jianyu, Kulik, Heather J., Martinez, Todd J., Klinman, Judith P.

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Tensor Hypercontraction Equation-of-Motion Second-Order Approximate Coupled Cluster: Electronic Excitation Energies in O ( N 4 ) Time von Hohenstein, Edward G, Kokkila, Sara I. L, Parrish, Robert M, Martínez, Todd J

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Graphical Processing Units for Quantum Chemistry von Ufimtsev, Ivan S., Martínez, Todd J.

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Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Model trans-Protonated Schiff Base von Liu, Lihong, Liu, Jian, Martinez, Todd J

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Massively scalable workflows for quantum chemistry: BigChem and ChemCloud von Hicks, Colton B., Martinez, Todd J.

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Charge Transfer and Polarization in Solvated Proteins from Ab Initio Molecular Dynamics von Ufimtsev, Ivan S, Luehr, Nathan, Martinez, Todd J

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A multilayer multi-configurational approach to efficiently simulate large-scale circuit-based quantum computers on classical machines von Ellerbrock, Roman, Martinez, Todd J.

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A Nitrogen Out-of-Plane (NOOP) Mechanism for Imine-Based Light-Driven Molecular Motors von Liu, Lihong, Fang, Wei-Hai, Martinez, Todd J.

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How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O‑Methyltransferase von Kulik, Heather J, Zhang, Jianyu, Klinman, Judith P, Martínez, Todd J

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A Remote Stereochemical Lever Arm Effect in Polymer Mechanochemistry von Wang, Junpeng, Kouznetsova, Tatiana B, Kean, Zachary S, Fan, Lin, Mar, Brendan D, Martínez, Todd J, Craig, Stephen L

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Ab Initio Nonadiabatic Dynamics of Multichromophore Complexes: A Scalable Graphical-Processing-Unit-Accelerated Exciton Framework von Sisto, Aaron, Glowacki, David R, Martinez, Todd J

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Ab Initio Nonadiabatic Quantum Molecular Dynamics von Curchod, Basile F. E, Martínez, Todd J

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