Thomas E. Markland

1. Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space
   2013/01/09 by Scott Habershon, David E. Manolopoulos, Thomas E. Markland +1 · 23 citations
   Physics and Astronomy · Chemistry · #Quantum, superfluid, helium dynamics #Spectroscopy and Quantum Chemical Studies #Advanced NMR Techniques and Applications
2. SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials
   2022/09/21 by Peter Eastman, Pavan Kumar Behara, Eastman, Peter +21 · 40 citations
   Biochemistry, Genetics and Molecular Biology · Materials Science · #Biomolecules (q-bio.BM) #Chemical Physics (physics.chem-ph) #Chemical Synthesis and Analysis #FOS: Biological sciences #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Protein Structure and Dynamics
3. Quantum dynamics and spectroscopy of ab initio liquid water: the interplay of nuclear and electronic quantum effects
   2017/02/24 by Ondřej Maršálek, Thomas E. Markland, Marsalek, Ondrej +1 · 14 citations
   Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Quantum, superfluid, helium dynamics #Spectroscopy and Quantum Chemical Studies #Statistical Mechanics (cond-mat.stat-mech)
4. OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials
   2023/12/28 by Peter Eastman, Raimondas Galvelis, Raúl P. Peláez +22 · 1 voice · 23 citations
   Biochemistry, Genetics and Molecular Biology · Materials Science · #Enzyme Structure and Function #Machine Learning in Materials Science #Protein Structure and Dynamics
5. OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials
   2023/10/04 by Peter Eastman, Raimondas Galvelis, Eastman, Peter +44 · 21 citations
   Materials Science · Biochemistry, Genetics and Molecular Biology · Decision Sciences · #Machine Learning in Materials Science #Protein Structure and Dynamics #Scientific Computing and Data Management
6. Nutmeg and SPICE: Models and Data for Biomolecular Machine Learning
   2024/06/18 by Peter Eastman, Benjamin P. Pritchard, Eastman, Peter +5 · 11 citations
   Biochemistry, Genetics and Molecular Biology · #Bioinformatics and Genomic Networks
7. NNP/MM: Accelerating molecular dynamics simulations with machine learning potentials and molecular mechanic
   2022/01/20 by Raimondas Galvelis, Galvelis, Raimondas, Alejandro Varela‐Rial +13 · 5 citations
   Biochemistry, Genetics and Molecular Biology · Engineering · Materials Science · #Biological Physics (physics.bio-ph) #Biomolecules (q-bio.BM) #Computational Physics (physics.comp-ph) #FOS: Biological sciences #FOS: Computer and information sciences #FOS: Physical sciences #Fuel Cells and Related Materials #Machine Learning (cs.LG) #Machine Learning in Materials Science #Protein Structure and Dynamics
8. Accurate and efficient structure elucidation from routine one-dimensional NMR spectra using multitask machine learning
   2024/08/15 by Frank Hu, Michael S. Chen, Hu, Frank +7 · 10 citations
   Chemistry · #Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Molecular spectroscopy and chirality
9. Excited state diabatization on the cheap using DFT: Photoinduced electron and hole transfer
   2020/12/24 by Yuezhi Mao, Andrés Montoya−Castillo, Thomas E. Markland · 1 voice · 2 citations
   Chemistry · Physics and Astronomy · #Photochemistry and Electron Transfer Studies #Radical Photochemical Reactions #Spectroscopy and Quantum Chemical Studies
10. Enhancing Protein-Ligand Binding Affinity Predictions using Neural Network Potentials
    2024/01/29 by Francesc Sabanés Zariquiey, Raimondas Galvelis, Zariquiey, Francesc Sabanes +9 · 3 citations
    Biochemistry, Genetics and Molecular Biology · Computer Science · Medicine · #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #FOS: Biological sciences #FOS: Physical sciences #Monoclonal and Polyclonal Antibodies Research #Quantitative Methods (q-bio.QM) #vaccines and immunoinformatics approaches
11. Elucidating the role of hydrogen bonding in the optical spectroscopy of the solvated green fluorescent protein chromophore: using machine learning to establish the importance of high-level electronic structure
    2023/05/26 by Michael S. Chen, Chen, Michael S., Yuezhi Mao +13 · 1 citation
    Biochemistry, Genetics and Molecular Biology · Neuroscience · Physics and Astronomy · #Advanced Fluorescence Microscopy Techniques #Chemical Physics (physics.chem-ph) #Disordered Systems and Neural Networks (cond-mat.dis-nn) #FOS: Physical sciences #Photoreceptor and optogenetics research #Spectroscopy and Quantum Chemical Studies
12. An accurate and efficient Ehrenfest dynamics approach for calculating linear and nonlinear electronic spectra
    2022/12/14 by Austin O. Atsango, Andrés Montoya−Castillo, Atsango, Austin O. +3 · 1 citation
    Chemistry · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Photochemistry and Electron Transfer Studies #Spectroscopy and Laser Applications #Spectroscopy and Quantum Chemical Studies
13. Beyond the Vibrational Stark Effect: Unraveling the Large Redshifts of Alkyne C–H Bond in Solvation Environments
    2025/02/10 by Chu Zheng, Yuezhi Mao, Thomas E. Markland +1 · 1 voice · 1 citation
    Physics and Astronomy · Engineering · Chemistry · #Advanced Chemical Physics Studies #Molecular Junctions and Nanostructures #Chemical Reactions and Mechanisms