Local protein solvation drives direct down-conversion in phycobiliprotein PC645 via incoherent vibronic transport von Blau, Samuel M., Bennett, Doran I. G., Kreisbeck, Christoph, Scholes, Gregory D., Aspuru-Guzik, Alán

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Analytical ab initio hessian from a deep learning potential for transition state optimization von Yuan, Eric C.-Y., Kumar, Anup, Guan, Xingyi, Hermes, Eric D., Rosen, Andrew S., Zádor, Judit, Head-Gordon, Teresa, Blau, Samuel M.

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Quantum chemical calculations of lithium-ion battery electrolyte and interphase species von Spotte-Smith, Evan Walter Clark, Blau, Samuel M., Xie, Xiaowei, Patel, Hetal D., Wen, Mingjian, Wood, Brandon, Dwaraknath, Shyam, Persson, Kristin Aslaug

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Disentanglement of excited-state dynamics with implications for FRET measurements: two-dimensional electronic spectroscopy of a BODIPY-functionalized cavitand von Otto, John P, Wang, Lili, Pochorovski, Igor, Blau, Samuel M, Aspuru-Guzik, Alán, Bao, Zhenan, Engel, Gregory S, Chiu, Melanie

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BonDNet: a graph neural network for the prediction of bond dissociation energies for charged molecules von Wen, Mingjian, Blau, Samuel M, Spotte-Smith, Evan Walter Clark, Dwaraknath, Shyam, Persson, Kristin A

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Improving machine learning performance on small chemical reaction data with unsupervised contrastive pretraining von Wen, Mingjian, Blau, Samuel M, Xie, Xiaowei, Dwaraknath, Shyam, Persson, Kristin A

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Data-Driven Prediction of Formation Mechanisms of Lithium Ethylene Monocarbonate with an Automated Reaction Network von Xie, Xiaowei, Clark Spotte-Smith, Evan Walter, Wen, Mingjian, Patel, Hetal D, Blau, Samuel M, Persson, Kristin A

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Insight into SEI Growth in Li-Ion Batteries using Molecular Dynamics and Accelerated Chemical Reactions von Alzate-Vargas, Lorena, Blau, Samuel M, Spotte-Smith, Evan Walter Clark, Allu, Srikanth, Persson, Kristin A, Fattebert, Jean-Luc

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Accelerating the Design of Multishell Upconverting Nanoparticles through Bayesian Optimization von Xia, Xiaojing, Sivonxay, Eric, Helms, Brett A., Blau, Samuel M., Chan, Emory M.

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A chemically consistent graph architecture for massive reaction networks applied to solid-electrolyte interphase formation von Blau, Samuel M, Patel, Hetal D, Spotte-Smith, Evan Walter Clark, Xie, Xiaowei, Dwaraknath, Shyam, Persson, Kristin A

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Chemical Reaction Networks Explain Gas Evolution Mechanisms in Mg-Ion Batteries von Spotte-Smith, Evan Walter Clark, Blau, Samuel M., Barter, Daniel, Leon, Noel J., Hahn, Nathan T., Redkar, Nikita S., Zavadil, Kevin R., Liao, Chen, Persson, Kristin A.

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Toward a Mechanistic Model of Solid–Electrolyte Interphase Formation and Evolution in Lithium-Ion Batteries von Spotte-Smith, Evan Walter Clark, Kam, Ronald L, Barter, Daniel, Xie, Xiaowei, Hou, Tingzheng, Dwaraknath, Shyam, Blau, Samuel M, Persson, Kristin A

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Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Data Set von Garrison, Aaron G., Heras-Domingo, Javier, Kitchin, John R., dos Passos Gomes, Gabriel, Ulissi, Zachary W., Blau, Samuel M.

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Chemical reaction networks and opportunities for machine learning von Wen, Mingjian, Spotte-Smith, Evan Walter Clark, Blau, Samuel M, McDermott, Matthew J, Krishnapriyan, Aditi S, Persson, Kristin A

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Aqueous Diels–Alder reactions for thermochemical storage and heat transfer fluids identified using density functional theory von Spotte‐Smith, Evan Walter Clark, Yu, Peiyuan, Blau, Samuel M., Prasher, Ravi S., Jain, Anubhav

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Predictive stochastic analysis of massive filter-based electrochemical reaction networks von Barter, Daniel, Clark Spotte-Smith, Evan Walter, Redkar, Nikita S., Khanwale, Aniruddh, Dwaraknath, Shyam, Persson, Kristin A., Blau, Samuel M.

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A database of molecular properties integrated in the Materials Project von Spotte-Smith, Evan Walter Clark, Cohen, Orion Archer, Blau, Samuel M, Munro, Jason M, Yang, Ruoxi, Guha, Rishabh D, Patel, Hetal D, Vijay, Sudarshan, Huck, Patrick, Kingsbury, Ryan, Horton, Matthew K, Persson, Kristin A

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Accelerating the computation of bath spectral densities with super-resolution von Markovich, Thomas, Blau, Samuel M., Parkhill, John, Kreisbeck, Christoph, Sanders, Jacob N., Andrade, Xavier, Aspuru-Guzik, Alán

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Benchmarking compressed sensing, super-resolution, and filter diagonalization von Markovich, Thomas, Blau, Samuel M., Sanders, Jacob N., Aspuru-Guzik, Alán

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Response to: "Comment on benchmarking compressed sensing, super-resolution, and filter diagonalization" von Markovich, Thomas, Blau, Samuel M., Sanders, Jacob N., Aspuru-Guzik, Alán

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