Our latest paper (publication #29) titled “Advances of Machine Learning in Molecular Modeling and Simulation” is now online at Current Opinion in Chemical Engineering, and you can find it here. Congrats to Mojtaba and Johannes!
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Our latest paper (publication #28) titled “Benchmarking DFT Approaches for the Calculation of Polarizability Inputs for Refractive Index Predictions in Organic Polymers” is now online at Physical Chemistry Chemical Physics, and you can find it here. Congrats to Atif and Johannes!
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Our latest paper (publication #27) titled “Roaming-Like Mechanism for the Dehydration of Diol Radicals” is now online at The Journal of Physical Chemistry A, and you can find it here. Congrats to Rubik, Yudhajit, Johannes, and Eli!
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Our latest paper (publication #21) titled “Building and Deploying a Cyberinfrastructure for the Data-Driven Design of Chemical Systems and the Exploration of Chemical Space” is now online at Molecular Simulation, and you can find it here. Congrats to Atif, Mojtaba, Yudhajit, and Johannes!
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Our latest paper (publication #23) titled “Machine Learning and Data Science in Materials Design: A Themed Collection” is now online at Molecular Systems Design & Engineering, and you can find it here. Congrats to Andy Ferguson of UIUC and Johannes!
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Our NSF CHE Workshop Report titled “Framing the Role of Big Data and Modern Data Science in Chemistry” (publication #22) is now officially released and disseminated by the NSF. Congrats to Atif, Mojtaba, Johannes, and our co-authors at Vanderbilt and Iowa State!
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Our latest paper (publication #19) titled “Combining First-Principles and Data Modeling for the Accurate Prediction of the Refractive Index of Organic Polymers” is now online at The Journal of Chemical Physics, and you can find it here. Congrats to Atif, Chong, and Johannes!
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Our latest paper (publication #18) titled “Revisiting the Polytopal Rearrangements in Penta-Coordinate d7-Metallocomplexes: Modified Berry Pseudorotation, Octahedral Switch, and Butterfly Isomerization” is now online at Chemical Science, and you can find it here. Congrats to Rubik, Eli, and Johannes!
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Our latest paper (publication #16) titled “The Harvard Organic Photovoltaic Dataset” is now online at Scientific Data, and you can find it here. Congrats to Johannes and our co-authors at Harvard!
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Our latest paper (publication #14) titled “Lead Candidates for High-Performance Organic Photovoltaics from High-Throughput Quantum Chemistry – the Harvard Clean Energy Project” is now online at Energy & Environmental Science, and you can find it here. Congrats to Johannes and our co-authors at Harvard, Stanford, and Princeton!
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