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Shyam Dwaraknath

Lawrence Berkeley National Laboratory

30H-index
125Paper Count
5.1KCitation Count
Published Papers 32
Publication Date
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Accelerated data-driven materials science with the Materials Project
errNature Materials
IF38.5
err2025-07-03
err0
PREAI
errMatthew K. Horton; Patrick Huck; Ruo Xi Yang; Jason M. Munro; Shyam Dwaraknath; Alex M. Ganose; Ryan S. Kingsbury; Mingjian Wen; Jimmy X. Shen; Tyler S. Mathis; Aaron D. Kaplan; Karlo Berket; Janosh Riebesell; Janine George; Andrew S. Rosen; Evan W. C. Spotte-Smith; Matthew J. McDermott; Orion A. Cohen; Alex Dunn; Matthew C. Kuner; Gian-Marco Rignanese; Guido Petretto; David Waroquiers; Sinead M. Griffin; Jeffrey B. Neaton; Daryl C. Chrzan; Mark Asta; Geoffroy Hautier; Shreyas Cholia; Gerbrand Ceder; Shyue Ping Ong; Anubhav Jain; Kristin A. Persson
errShare
errSave
High-throughput calculations of charged point defect properties with semi-local density functional theory-performance benchmarks for materials screening applications
errNPJ COMPUTATIONAL MATERIALS
IF11.9
err2023-05-04
err12
errOAAI
errBroberg, Danny; Bystrom, Kyle; Srivastava, Shivani; Dahliah, Diana; Williamson, Benjamin A. D.; Weston, Leigh; Scanlon, David O.; Rignanese, Gian-Marco; Dwaraknath, Shyam; Varley, Joel; Persson, Kristin A.; Asta, Mark; Hautier, Geoffroy
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errSave
Predictive stochastic analysis of massive filter-based electrochemical reaction networks
errDIGITAL DISCOVERY
IF5.6
err2023-01-01
err11
errOAAI
errBarter, Daniel; Clark Spotte-Smith, Evan Walter; Redkar, Nikita S.; Khanwale, Aniruddh; Dwaraknath, Shyam; Persson, Kristin A.; Blau, Samuel M.
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errSave
A flexible and scalable scheme for mixing computed formation energies from different levels of theory
errNPJ COMPUTATIONAL MATERIALS
IF11.9
err2022-09-13
err19
errOAAI
errKingsbury, Ryan S.; Rosen, Andrew S.; Gupta, Ayush S.; Munro, Jason M.; Ong, Shyue Ping; Jain, Anubhav; Dwaraknath, Shyam; Horton, Matthew K.; Persson, Kristin A.
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errSave
Reaction Selectivity in Cometathesis: Yttrium Manganese Oxides
errCHEMISTRY OF MATERIALS
IF7
err2022-05-10
err7
PREAI
errWustrow, Allison; McDermott, Matthew J.; O'Nolan, Daniel; Liu, Chia-Hao; Tran, Gia Thinh; McBride, Brennan C.; Vornholt, Simon M.; Feng, Chao; Dwaraknath, Shyam S.; Chapman, Karena W.; Billinge, Simon J. L.; Sun, Wenhao; Persson, Kristin A.; Neilson, James R.
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Toward a Mechanistic Model of Solid-Electrolyte Interphase Formation and Evolution in Lithium-Ion Batteries
errACS ENERGY LETTERS
IF18.2
err2022-03-22
err68
errOAAI
errSpotte-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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errSave
Performance comparison of r2SCAN and SCAN metaGGA density functionals for solid materials via an automated, high-throughput computational workflow
errPHYSICAL REVIEW MATERIALS
IF3.4
err2022-01-07
err66
errOAAI
errKingsbury, Ryan; Gupta, Ayush S.; Bartel, Christopher J.; Munro, Jason M.; Dwaraknath, Shyam; Horton, Matthew; Persson, Kristin A.
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errSave
Improving machine learning performance on small chemical reaction data with unsupervised contrastive pretraining
errCHEMICAL SCIENCE
IF7.4
err2022-01-01
err23
errOAAI
errWen, Mingjian; Blau, Samuel M.; Xie, Xiaowei; Dwaraknath, Shyam; Persson, Kristin A.
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errSave
Convergence acceleration in machine learning potentials for atomistic simulations
errDIGITAL DISCOVERY
IF5.6
err2022-01-01
err23
errOAAI
errBayerl, Dylan; Andolina, Christopher M.; Dwaraknath, Shyam; Saidi, Wissam A.
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errSave
Selectivity in Yttrium Manganese Oxide Synthesis via Local Chemical Potentials in Hyperdimensional Phase Space
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2021-09-07
err37
errOAAI
errTodd, Paul K.; McDermott, Matthew J.; Rom, Christopher L.; Corrao, Adam A.; Denney, Jonathan J.; Dwaraknath, Shyam S.; Khalifah, Peter G.; Persson, Kristin A.; Neilson, James R.
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errSave
Effective Local Geometry Descriptor for 29Si NMR Q4 Anisotropy
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2021-08-26
err4
errOAAI
errVenetos, Maxwell C.; Dwaraknath, Shyam; Persson, Kristin A.
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errSave
Quantum chemical calculations of lithium-ion battery electrolyte and interphase species
errSCIENTIFIC DATA
IF6.9
err2021-08-05
err25
errOAAI
errSpotte-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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errSave
A framework for quantifying uncertainty in DFT energy corrections
errSCIENTIFIC REPORTS
IF3.9
err2021-07-29
err104
errOAAI
errWang, Amanda; Kingsbury, Ryan; McDermott, Matthew; Horton, Matthew; Jain, Anubhav; Ong, Shyue Ping; Dwaraknath, Shyam; Persson, Kristin A.
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errSave
A graph-based network for predicting chemical reaction pathways in solid-state materials synthesis
errNATURE COMMUNICATIONS
IF15.7
err2021-05-25
err62
errOAAI
errMcDermott, Matthew J.; Dwaraknath, Shyam S.; Persson, Kristin A.
errShare
errSave
Lowering Ternary Oxide Synthesis Temperatures by Solid-State Cometathesis Reactions
errCHEMISTRY OF MATERIALS
IF7
err2021-05-08
err18
errOAAI
errWustrow, Allison; Huang, Guanglong; McDermott, Matthew J.; O'Nolan, Daniel; Liu, Chia-Hao; Gia Thinh Tran; McBride, Brennan C.; Dwaraknath, Shyam S.; Chapman, Karena W.; Billinge, Simon J. L.; Persson, Kristin A.; Thornton, Katsuyo; Neilson, James R.
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errSave
Rapid generation of optimal generalized Monkhorst-Pack grids
errCOMPUTATIONAL MATERIALS SCIENCE
IF3.3
err2021-02-01
err67
errOAAI
errWang, Yunzhe; Wisesa, Pandu; Balasubramanian, Adarsh; Dwaraknath, Shyam; Mueller, Tim
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errSave
Promises and perils of computational materials databases
errNATURE COMPUTATIONAL SCIENCE
IF18.3
err2021-01-14
err28
errOAAI
errHorton, M. K.; Dwaraknath, S.; Persson, K. A.
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errSave
A chemically consistent graph architecture for massive reaction networks applied to solid-electrolyte interphase formation
errCHEMICAL SCIENCE
IF7.4
err2021-01-01
err41
errOAAI
errBlau, Samuel M.; Patel, Hetal D.; Spotte-Smith, Evan Walter Clark; Xie, Xiaowei; Dwaraknath, Shyam; Persson, Kristin A.
errShare
errSave
BonDNet: a graph neural network for the prediction of bond dissociation energies for charged molecules
errCHEMICAL SCIENCE
IF7.4
err2021-01-01
err56
errOAAI
errWen, Mingjian; Blau, Samuel M.; Spotte-Smith, Evan Walter Clark; Dwaraknath, Shyam; Persson, Kristin A.
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errSave
Defect-Accommodating Intermediates Yield Selective Low-Temperature Synthesis of YMnO3 Polymorphs
errINORGANIC CHEMISTRY
IF4.7
err2020-08-31
err22
errOAAI
errTodd, Paul K.; Wustrow, Allison; McAuliffe, Rebecca D.; McDermott, Matthew J.; Gia Thinh Tran; McBride, Brennan C.; Boeding, Ethan D.; O'Nolan, Daniel; Liu, Chia-Hao; Dwaraknath, Shyam S.; Chapman, Karena W.; Billinge, Simon J. L.; Persson, Kristin A.; Huq, Ashfia; Veith, Gabriel M.; Neilson, James R.
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errSave

Research Directions

No research directions
Co-authors
Cooperation Journals
G
Gerbrand Ceder
H-index: 166 · Papers: 1.1K
C
Christoph J. Brabec
H-index: 149 · Papers: 1.2K
M
Michael F. Toney
H-index: 140 · Papers: 1.0K
A
Alán Aspuru‐Guzik
H-index: 114 · Papers: 933
K
Kristin A. Persson
H-index: 111 · Papers: 723
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