Citations & Publications

How to cite the TSCC

We request that you cite your use of the TSCC with the following citation format, and modified as needed to conform with citation style guidelines. Most importantly, please include the Digital Object Identifier (DOI) — https://doi.org/10.57873/T34W2R — that is unique to TSCC.

Example

San Diego Supercomputer Center (2022): Triton Shared Computing Cluster. University of California, San Diego. Service. https://doi.org/10.57873/T34W2R

Publications

Papers/Publications resulting from use of TSCC resources

  1. Francesco Paesani, Hydrogen bond dynamics in heavy water studied with quantum dynamical simulations, Chem. Chem. Phys., 2011,13, 19865-19875
  2. Kyoyeon Park, Wei Lin, and Francesco Paesani, A Refined MS-EVB Model for Proton Transport in Aqueous Environments, Phys. Chem. B 2012, 116, 1, 343–352
  3. Francesco Paesani, Hydrogen bond dynamics in heavy water studied with quantum dynamical simulations, Chem. Chem. Phys., 2011,13, 19865-19875
  4. Kyoyeon Park, Wei Lin, and Francesco Paesani, A Refined MS-EVB Model for Proton Transport in Aqueous Environments, Phys. Chem. B 2012, 116, 1, 343–352
  5. Jason S. Grosch and Francesco Paesani, Molecular-Level Characterization of the Breathing Behavior of the Jungle-Gym-type DMOF-1 Metal–Organic Framework, Am. Chem. Soc. 2012, 134, 9, 4207–4215
  6. Francesco Paesani, Water in metal-organic frameworks: structure and diffusion of H2O in MIL-53(Cr) from quantum simulations, Molecular Simulation, 2012, 38:8-9, 631-641
  7. Kyoyeon Park, Andreas W. Götz, Ross C. Walker, and Francesco Paesani, Application of Adaptive QM/MM Methods to Molecular Dynamics Simulations of Aqueous Systems, Chem. Theory Comput. 2012, 8, 8, 2868–2877
  8. Yimin Wang, Volodymyr Babin, Joel M. Bowman, and Francesco Paesani, The Water Hexamer: Cage, Prism, or Both. Full Dimensional Quantum Simulations Say Both, Am. Chem. Soc. 2012, 134, 27, 11116–11119
  9. Jordi Cirera and Francesco Paesani, Theoretical Prediction of Spin-Crossover Temperatures in Ligand-Driven Light-Induced Spin Change Systems, Chem. 2012, 51, 15, 8194–8201
  10. Jordi Cireraa, Jeffrey C. Sunga, Porter B. Howlanda, and Francesco Paesani, The effects of electronic polarization on water adsorption in metal-organic frameworks: H2O in MIL-53(Cr), Chem. Phys. 2012, 137, 054704
  11. Pushp Bajaj, Andreas W. Götz, and Francesco Paesani, Toward Chemical Accuracy in the Description of Ion–Water Interactions through Many-Body Representations. I. Halide–Water Dimer Potential Energy Surfaces, Chem. Theory Comput. 2016, 12, 6, 2698–2705
  12. Marc Riera, Narbe Mardirossian, Pushp Bajaj,  Andreas W. Götz, and Francesco Paesani, Toward chemical accuracy in the description of ion–water interactions through many-body representations. Alkali-water dimer potential energy surfaces, Chem. Phys. 2017, 147, 161715
  13. Pushp Bajaj, Xiao-Gang Wang, Tucker Carrington Jr., and Francesco Paesani, Vibrational spectra of halide-water dimers: Insights on ion hydration from full-dimensional quantum calculations on many-body potential energy surfaces, Chem. Phys. 2018, 148, 102321
  14. Brandon B. Bizzarro, Colin K. Egan, and Francesco Paesani, Nature of Halide–Water Interactions: Insights from Many-Body Representations and Density Functional Theory, Chem. Theory Comput. 2019, 15, 5, 2983–2995
  15. Pushp Bajaj, Jeremy O. Richardson and Francesco Paesani, Ion-mediated hydrogen-bond rearrangement through tunnelling in the iodide–dihydrate complex, Nature Chemistry, 2019, 11, 367-374
  16. Pushp Bajaj, Marc Riera, Jason K. Lin, Yaira E. Mendoza Montijo, Jessica Gazca, and Francesco Paesani, Halide Ion Microhydration: Structure, Energetics, and Spectroscopy of Small Halide–Water Clusters, Phys. Chem. A 2019, 123, 13, 2843–2852
  17. Pushp Bajaj, Debbie Zhuang, and Francesco Paesani, Specific Ion Effects on Hydrogen-Bond Rearrangements in the Halide–Dihydrate Complexes, Phys. Chem. Lett. 2019, 10, 11, 2823–2828
  18. Marc Riera, Eleftherios Lambros, Thuong T. Nguyen, Andreas W. Götz and Francesco Paesani, Low-order many-body interactions determine the local structure of liquid water, Sci., 2019,10, 8211-8218
  19. Colin K. Egan and Francesco Paesani, Assessing Many-Body Effects of Water Self-Ions. II: H3O+(H2O)n Clusters, Chem. Theory Comput. 2019, 15, 9, 4816–4833
  20. Marc Riera, Eric P. Yeh, and Francesco Paesani, Data-Driven Many-Body Models for Molecular Fluids: CO2/H2O Mixtures as a Case Study, Chem. Theory Comput. 2020, 16, 4, 2246–2257
  21. Yaoguang Zhai, Alessandro Caruso, Sicun Gao, and Francesco Paesani, Active learning of many-body configuration space: Application to the Cs+–water MB-nrg potential energy function as a case study, Chem. Phys. 2020, 152, 144103
  22. Colin K. Egan, Brandon B. Bizzarro, Marc Riera, and Francesco Paesani, Nature of Alkali Ion–Water Interactions: Insights from Many-Body Representations and Density Functional Theory. II, Chem. Theory Comput. 2020, 16, 5, 3055–3072
  23. Marc Riera, Justin J. Talbot, Ryan P. Steele, and Francesco Paesani, Infrared signatures of isomer selectivity and symmetry breaking in the Cs+(H2O)3 complex using many-body potential energy functions, Chem. Phys. 2020, 153, 044306
  24. Eleftherios Lambros and Francesco Paesani, How good are polarizable and flexible models for water: Insights from a many-body perspective, Chem. Phys. 2020, 153, 060901
  25. Eleftherios Lambros, Filippo Lipparini, Gerardo Andrés Cisneros, and Francesco Paesani, A Many-Body, Fully Polarizable Approach to QM/MM Simulations, Chem. Theory Comput. 2020, 16, 12, 7462–7472
  26. Marc Riera, Alan Hirales, Raja Ghosh, and Francesco Paesani, Data-Driven Many-Body Models with Chemical Accuracy for CH4/H2O Mixtures, Phys. Chem. B 2020, 124, 49, 11207–11221
  27. Vinícius Wilian D. Cruzeiro, Andrew Wildman, Xiaosong Li, and Francesco Paesani, Relationship between Hydrogen-Bonding Motifs and the 1b1 Splitting in the X-ray Emission Spectrum of Liquid Water, Phys. Chem. Lett. 2021, 12, 16, 3996–4002
  28. Vinícius Wilian D. Cruzeiro, Eleftherios Lambros, Marc Riera, Ronak Roy, Francesco Paesani, and Andreas W. Götz, Highly Accurate Many-Body Potentials for Simulations of N2O5 in Water: Benchmarks, Development, and Validation, Chem. Theory Comput. 2021, 17, 7, 3931–3945
  29. Eleftherios Lambros, Jie Hu, and Francesco Paesani, Assessing the Accuracy of the SCAN Functional for Water through a Many-Body Analysis of the Adiabatic Connection Formula, Chem. Theory Comput. 2021, 17, 6, 3739–3749
  30. Raja Ghosh and Francesco Paesani, Unraveling the effect of defects, domain size, and chemical doping on photophysics and charge transport in covalent organic frameworks, Sci., 2021,12, 8373-8384
  31. Kelly M. Hunter, Jackson C. Wagner, Mark Kalaj, Seth M. Cohen, Wei Xiong, and Francesco Paesani, Simulation Meets Experiment: Unraveling the Properties of Water in Metal–Organic Frameworks through Vibrational Spectroscopy, Phys. Chem. C 2021, 125, 22, 12451–12460
  32. Eleftherios Lambros, Saswata Dasgupta, Etienne Palos, Steven Swee, Jie Hu, and Francesco Paesani, General Many-Body Framework for Data-Driven Potentials with Arbitrary Quantum Mechanical Accuracy: Water as a Case Study, Chem. Theory Comput. 2021, 17, 9, 5635–5650
  33. Alessandro Caruso and Francesco Paesani, Data-driven many-body models enable a quantitative description of chloride hydration from clusters to bulk, Chem. Phys. 2021, 155, 064502
  34. Ethan F. Bull-Vulpe, Marc Riera, Andreas W. Götz, and Francesco Paesani, MB-Fit: Software infrastructure for data-driven many-body potential energy functions, Chem. Phys. 2021, 155, 124801
  35. Saswata Dasgupta, Eleftherios Lambros, John P. Perdew & Francesco Paesani, Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism, Nature Communications, 2021, 12, 6359
  36. Raja Ghosh and Francesco Paesani, Topology-Mediated Enhanced Polaron Coherence in Covalent Organic Frameworks, Phys. Chem. Lett. 2021, 12, 39, 9442–9448
  37. Thomas E. Gartner III, Kelly M. Hunter, Eleftherios Lambros, Alessandro Caruso, Marc Riera, Gregory R. Medders, Athanassios Z. Panagiotopoulos, Pablo G. Debenedetti, and Francesco Paesani, Anomalies and Local Structure of Liquid Water from Boiling to the Supercooled Regime as Predicted by the Many-Body MB-pol Model, Phys. Chem. Lett. 2022, 13, 16, 3652–3658
  38. Shuwen Yue, Marc Riera,  Raja Ghosh,  Athanassios Z. Panagiotopoulos, and Francesco Paesani, Transferability of data-driven, many-body models for CO2 simulations in the vapor and liquid phases, Chem. Phys. 2022, 156, 104503
  39. Etienne Palos, Eleftherios Lambros, Steven Swee, Jie Hu, Saswata Dasgupta, and Francesco Paesani, Assessing the Interplay between Functional-Driven and Density-Driven Errors in DFT Models of Water, Chem. Theory Comput. 2022, 18, 6, 3410–3426
  40. Victor Naden Robinson, Raja Ghosh, Colin K. Egan, Marc Riera,  Christopher Knight,  Francesco Paesani, and Ali Hassanali, The behavior of methane–water mixtures under elevated pressures from simulations using many-body potentials, Chem. Phys. 2022, 156, 194504
  41. Etienne Palos, Eleftherios Lambros, Saswata Dasgupta, and Francesco Paesani, Density functional theory of water with the machine-learned DM21 functional, Chem. Phys. 2022, 156, 161103
  42. Saswata Dasgupta, Chandra Shahi, Pradeep Bhetwal, John P. Perdew, and Francesco Paesani, How Good Is the Density-Corrected SCAN Functional for Neutral and Ionic Aqueous Systems, and What Is So Right about the Hartree–Fock Density? Chem. Theory Comput. 2022, https://pubs.acs.org/doi/10.1021/acs.jctc.2c00313