Todd J. Martı́nez
- Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics
2009/08/25 by Ivan S. Ufimtsev, Todd J. Martı́nez · 16 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Mass Spectrometry Techniques and Applications #Spectroscopy and Quantum Chemical Studies
- Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation
2008/01/25 by Ivan S. Ufimtsev, Todd J. Martı́nez · 13 citations
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic and Molecular Physics #Electron and X-Ray Spectroscopy Techniques
- Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics
2000/05/16 by M. Ben-Nun, Jason Quenneville, Todd J. Martı́nez · 10 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Photochemistry and Electron Transfer Studies #Spectroscopy and Quantum Chemical Studies
- Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation
2009/03/06 by Ivan S. Ufimtsev, Todd J. Martı́nez · 9 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Molecular spectroscopy and chirality #Spectroscopy and Quantum Chemical Studies
- Nonadiabatic molecular dynamics: Validation of the multiple spawning method for a multidimensional problem
1998/05/01 by M. Ben-Nun, Todd J. Martı́nez · 7 citations
Physics and Astronomy · #Advanced Chemical Physics Studies #Quantum, superfluid, helium dynamics #Spectroscopy and Quantum Chemical Studies
- Graphical Processing Units for Quantum Chemistry
2008/10/22 by Ivan S. Ufimtsev, Todd J. Martı́nez · 5 citations
Computer Science · Physics and Astronomy · #Parallel Computing and Optimization Techniques #Quantum Computing Algorithms and Architecture #Spectroscopy and Quantum Chemical Studies
- Femtosecond electronic and hydrogen structural dynamics in ammonia imaged with ultrafast electron diffraction
2023/03/07 by Elio G. Champenois, Nanna Holmgaard List, Champenois, Elio G. +39 · 6 citations
Materials Science · Physics and Astronomy · #Electron and X-Ray Spectroscopy Techniques #X-ray Spectroscopy and Fluorescence Analysis #Advanced Chemical Physics Studies
- Conical intersection dynamics in solution: The chromophore of Green Fluorescent Protein
2004/01/01 by Alessandro Toniolo, Seth Olsen, Leslie Manohar +1 · 2 citations
Physics and Astronomy · Neuroscience · Biochemistry, Genetics and Molecular Biology · #Spectroscopy and Quantum Chemical Studies #Photoreceptor and optogenetics research #Photosynthetic Processes and Mechanisms
- Hybrid Quantum/Classical Derivative Theory: Analytical Gradients and Excited-State Dynamics for the Multistate Contracted Variational Quantum Eigensolver
2019/06/20 by Robert M. Parrish, Parrish, Robert M., Edward G. Hohenstein +5 · 3 citations
Computer Science · Physics and Astronomy · #FOS: Physical sciences #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #Quantum Physics (quant-ph) #Quantum and electron transport phenomena #Spectroscopy and Quantum Chemical Studies
- Modeling mechanophore activation within a crosslinked glassy matrix
2013/07/08 by Meredith N. Silberstein, Kyoungmin Min, Lee D. Cremar +8 · 3 citations
Physics and Astronomy · Biochemistry, Genetics and Molecular Biology · #Force Microscopy Techniques and Applications #Mechanical and Optical Resonators #Cellular Mechanics and Interactions
- Conformational ensembles reveal the origins of serine protease catalysis
2025/02/13 by Siyuan Du, Rachael C. Kretsch, Jacob Parres-Gold +8 · 1 voice · 2 citations
Biochemistry, Genetics and Molecular Biology · Materials Science · #Protein Structure and Dynamics #Chemical Synthesis and Analysis #Enzyme Structure and Function
- Insights for Light-Driven Molecular Devices from Ab Initio Multiple Spawning Excited-State Dynamics of Organic and Biological Chromophores
2005/10/12 by Todd J. Martı́nez · 2 citations
Neuroscience · Engineering · Chemistry · #Photoreceptor and optogenetics research #Molecular Junctions and Nanostructures #Photochemistry and Electron Transfer Studies
- Fast and Scalable GPU-Accelerated Quantum Chemistry for Periodic Systems with Gaussian Orbitals: Implementation and Hybrid Density Functional Theory Calculations
2024/10/29 by Yuanheng Wang, Diptarka Hait, Wang, Yuanheng +7 · 2 citations
Chemistry · Chemical Engineering · Physics and Astronomy · #Zeolite Catalysis and Synthesis #Catalysis and Oxidation Reactions #Advanced Chemical Physics Studies
- Competitive Decay at Two- and Three-State Conical Intersections in Excited-State Intramolecular Proton Transfer
2005/03/10 by Joshua D. Coe, Todd J. Martı́nez · 1 citation
Chemistry · Physics and Astronomy · #Photochemistry and Electron Transfer Studies #Spectroscopy and Quantum Chemical Studies #Advanced Chemical Physics Studies
- Mechanochemical unzipping of insulating polyladderene to semiconducting polyacetylene
2017/08/03 by Zhixing Chen, Jaron A. M. Mercer, Xiaolei Zhu +6 · 1 citation
Materials Science · Physics and Astronomy · Engineering · #Carbon Nanotubes in Composites #Force Microscopy Techniques and Applications #Nanotechnology research and applications