Samuel M. Blau

发表

Response to: “Comment on benchmarking compressed sensing, super‐resolution, and filter diagonalization”

Alan Aspuru-Guzik, Thomas Markovich, Samuel M. Blau, 2016 .

Benchmarking compressed sensing, super-resolution, and filter diagonalization

Alán Aspuru-Guzik, Samuel M. Blau, Jacob N. Sanders, 2015 .

BonDNet: a graph neural network for the prediction of bond dissociation energies for charged molecules

Samuel M. Blau, K. Persson, Mingjian Wen, 2020, Chemical science.

Beyond Charge Density Matching: The Role of C–H···O Interactions in the Formation of Templated Vanadium Tellurites

Alexander J. Norquist, Matthias Zeller, Joshua Schrier, 2011 .

[R-C7H16N2][V2Te2O10] and [S-C7H16N2][V2Te2O10]; new polar templated vanadium tellurite enantiomers

Alexander J. Norquist, Matthias Zeller, Joshua Schrier, 2011 .

Steric-Induced Layer Flection in Templated Vanadium Tellurites

Alexander J. Norquist, Matthias Zeller, Joshua Schrier, 2013 .

Local protein solvation drives direct down-conversion in phycobiliprotein PC645 via incoherent vibronic transport

Gregory D. Scholes, Samuel M. Blau, Alán Aspuru-Guzik, 2017, Proceedings of the National Academy of Sciences.

More Accurate and Efficient Bath Spectral Densities from Super-Resolution

Xavier Andrade, John Parkhill, Samuel M. Blau, 2013, 1307.4407.

[R-C{sub 7}H{sub 16}N{sub 2}][V{sub 2}Te{sub 2}O{sub 10}] and [S-C{sub 7}H{sub 16}N{sub 2}][V{sub 2}Te{sub 2}O{sub 10}]; new polar templated vanadium tellurite enantiomers

Matthias Zeller, Joshua Schrier, P. Shiv Halasyamani, 2011 .

Understanding an Order-Disorder Phase Transition in Ionothermally Synthesized Gallium Phosphates

Alexander J. Norquist, Matthias Zeller, Joshua Schrier, 2011 .

Improving machine learning performance on small chemical reaction data with unsupervised contrastive pretraining

Samuel M. Blau, Kristin A. Persson, Mingjian Wen, 2021, Chemical Science.

Accelerating the computation of bath spectral densities with super-resolution

Samuel M. Blau, John A. Parkhill, John A Parkhill, 2016, Theoretical Chemistry Accounts.

A chemically consistent graph architecture for massive reaction networks applied to solid-electrolyte interphase formation†

Samuel M. Blau, Kristin A. Persson, E. Spotte-Smith, 2020, Chemical science.

Accurate, Automated Density Functional Theory for Complex Molecules Using On-the-fly Error Correction

Samuel M. Blau, Kristin A. Persson, Brandon C. Wood, 2020 .

Predictive stochastic analysis of massive filter-based electrochemical reaction networks

Samuel M. Blau, Kristin A. Persson, E. Spotte-Smith, 2022, Digital Discovery.

BonDNet: a graph neural network for the prediction of bond dissociation energies for charged molecules

Samuel M. Blau, K. Persson, Mingjian Wen, 2020, Chemical science.

Inducing polarity in [VO3]nn- chain compounds using asymmetric hydrogen-bonding networks

Samuel M. Blau, M. Zeller, P. Halasyamani, 2012 .

Insight into SEI Growth in Li-Ion Batteries using Molecular Dynamics and Accelerated Chemical Reactions

Samuel M. Blau, Kristin A. Persson, J. Fattebert, 2021, The Journal of Physical Chemistry C.

Disentanglement of excited-state dynamics with implications for FRET measurements: two-dimensional electronic spectroscopy of a BODIPY-functionalized cavitand† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c8sc00818c

Samuel M. Blau, Zhenan Bao, A. Aspuru‐Guzik, 2018, Chemical science.

Aqueous Diels–Alder reactions for thermochemical storage and heat transfer fluids identified using density functional theory

Anubhav Jain, Evan Walter Clark Spotte-Smith, Peiyuan Yu, 2020, J. Comput. Chem..

Chemical reaction networks and opportunities for machine learning

Samuel M. Blau, Kristin A. Persson, Mingjian Wen, 2023, Nature Computational Science.

Toward a Mechanistic Model of Solid–Electrolyte Interphase Formation and Evolution in Lithium-Ion Batteries

Samuel M. Blau, Kristin A. Persson, Tingzheng Hou, 2022, ACS Energy Letters.

Data-Driven Prediction of Formation Mechanisms of Lithium Ethylene Monocarbonate with an Automated Reaction Network.

Samuel M. Blau, Mingjian Wen, Hetal D Patel, 2021, Journal of the American Chemical Society.

Noncentrosymmetry in new templated gallium fluorophosphates.

Samuel M Blau, Samuel M. Blau, P. Halasyamani, 2009, Inorganic chemistry.

Quantum chemical calculations of lithium-ion battery electrolyte and interphase species

Samuel M. Blau, Brandon M. Wood, E. Spotte-Smith, 2021, Scientific Data.

Elementary Decomposition Mechanisms of Lithium Hexafluorophosphate in Battery Electrolytes and Interphases

Samuel M. Blau, E. Spotte-Smith, Hetal D Patel, 2022, ACS Energy Letters.

Chemical Reaction Networks Explain Gas Evolution Mechanisms in Mg-Ion Batteries

Nathan T. Hahn, Samuel M. Blau, Chen Liao, 2023, Journal of the American Chemical Society.

Towards a Mechanistic Model of Solid-Electrolyte Interphase Formation and Evolution in Lithium-ion Batteries

Samuel M. Blau, Tingzheng Hou, Xiaohui Xie, 2022 .

Ab Initio Molecular Vibrations Enable Reliable Exciton Dynamics Simulations

Samuel M. Blau, 2017 .

Continuum-level modeling of Li-ion battery SEI by upscaling atomistically informed reaction mechanisms

Peter J. Weddle, Andrew M. Colclasure, Samuel M. Blau, 2023, Electrochimica Acta.

Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Data Set

Zachary W. Ulissi, Samuel M. Blau, John R. Kitchin, 2023, J. Chem. Inf. Model..

A database of molecular properties integrated in the Materials Project

Samuel M. Blau, E. Spotte-Smith, Ruoxi Yang, 2023, Digital Discovery.

A foundation model for atomistic materials chemistry

Cas van der Oord, Johannes T. Margraf, Volker L. Deringer, 2023, 2401.00096.