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Rajendra P. Joshi
Rajendra P. Joshi
Pacific Northwest National Laboratory
Verified email at cmich.edu - Homepage
Title
Cited by
Cited by
Year
Machine learning the voltage of electrode materials in metal-ion batteries
RP Joshi, J Eickholt, L Li, M Fornari, V Barone, JE Peralta
ACS applied materials & interfaces 11 (20), 18494-18503, 2019
1172019
Hexagonal BC3: A Robust Electrode Material for Li, Na, and K Ion Batteries
RP Joshi, B Ozdemir, V Barone, JE Peralta
The Journal of Physical Chemistry Letters 6 (14), 2728-2732, 2015
1042015
Band gap tunning in BN-doped graphene systems with high carrier mobility
TP Kaloni, RP Joshi, NP Adhikari, U Schwingenschlögl
Applied Physics Letters 104 (7), 2014
972014
Machine learning screening of metal-ion battery electrode materials
IA Moses, RP Joshi, B Ozdemir, N Kumar, J Eickholt, V Barone
ACS Applied Materials & Interfaces 13 (45), 53355-53362, 2021
472021
Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings
RP Joshi, K Trepte, KPK Withanage, K Sharkas, Y Yamamoto, L Basurto, ...
The Journal of Chemical Physics 149 (16), 2018
432018
Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-Löwdin self-interaction correction
KPK Withanage, S Akter, C Shahi, RP Joshi, C Diaz, Y Yamamoto, ...
Physical Review A 100 (1), 012505, 2019
412019
Shrinking Self-Interaction Errors with the Fermi–Löwdin Orbital Self-Interaction-Corrected Density Functional Approximation
K Sharkas, L Li, K Trepte, KPK Withanage, RP Joshi, RR Zope, T Baruah, ...
The Journal of Physical Chemistry A 122 (48), 9307-9315, 2018
402018
3D-Scaffold: A deep learning framework to generate 3d coordinates of drug-like molecules with desired scaffolds
RP Joshi, NWA Gebauer, M Bontha, M Khazaieli, RM James, JB Brown, ...
The Journal of Physical Chemistry B 125 (44), 12166-12176, 2021
292021
Revealing the formation energy–exfoliation energy–structure correlation of MAB phases using machine learning and DFT
EMD Siriwardane, RP Joshi, N Kumar, D Çakır
ACS applied materials & interfaces 12 (26), 29424-29431, 2020
292020
Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction
KA Jackson, JE Peralta, RP Joshi, KP Withanage, K Trepte, K Sharkas, ...
Journal of Physics: Conference Series 1290 (1), 012002, 2019
252019
Accuracy of density functional theory methods for the calculation of magnetic exchange couplings in binuclear iron (III) complexes
RP Joshi, JJ Phillips, KJ Mitchell, G Christou, KA Jackson, JE Peralta
Polyhedron 176, 114194, 2020
202020
Accurate prediction of voltage of battery electrode materials using attention-based graph neural networks
SY Louis, EMD Siriwardane, RP Joshi, SS Omee, N Kumar, J Hu
ACS Applied Materials & Interfaces 14 (23), 26587-26594, 2022
172022
Magnetic exchange couplings in heterodinuclear complexes based on differential local spin rotations
RP Joshi, JJ Phillips, JE Peralta
Journal of chemical theory and computation 12 (4), 1728-1734, 2016
172016
Artificial intelligence for autonomous molecular design: A perspective
RP Joshi, N Kumar
Molecules 26 (22), 6761, 2021
122021
Quantum mechanical methods predict accurate thermodynamics of biochemical reactions
RP Joshi, A McNaughton, DG Thomas, CS Henry, SR Canon, LA McCue, ...
ACS omega 6 (14), 9948-9959, 2021
122021
Machine Learning Models for Predicting Molecular UV–Vis Spectra with Quantum Mechanical Properties
AD McNaughton, RP Joshi, CR Knutson, A Fnu, KJ Luebke, JP Malerich, ...
Journal of Chemical Information and Modeling 63 (5), 1462-1471, 2023
102023
Local noncollinear spin analysis
BA Abate, RP Joshi, JE Peralta
Journal of Chemical Theory and Computation 13 (12), 6101-6107, 2017
72017
Molecular spin frustration in mixed-chelate Fe5 and Fe6 oxo clusters with high ground state spin values
AP Singh, RP Joshi, KA Abboud, JE Peralta, G Christou
Polyhedron 176, 114182, 2020
62020
Ai-accelerated design of targeted covalent inhibitors for SARS-CoV-2
RP Joshi, KJ Schultz, JW Wilson, A Kruel, RA Varikoti, CJ Kombala, ...
Journal of Chemical Information and Modeling 63 (5), 1438-1453, 2023
52023
Artificial intelligence based autonomous molecular design for medical therapeutic: a perspective
RP Joshi, N Kumar
arXiv preprint arXiv:2102.06045, 2021
22021
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Articles 1–20