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
- Francesco Paesani, Hydrogen bond dynamics in heavy water studied with quantum dynamical simulations, Chem. Chem. Phys., 2011,13, 19865-19875
- 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
- Francesco Paesani, Hydrogen bond dynamics in heavy water studied with quantum dynamical simulations, Chem. Chem. Phys., 2011,13, 19865-19875
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- Raja Ghosh and Francesco Paesani, Topology-Mediated Enhanced Polaron Coherence in Covalent Organic Frameworks, Phys. Chem. Lett. 2021, 12, 39, 9442–9448
- 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
- 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
- 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
- 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
- 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
- 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