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Kiran Mathew
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Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
K Mathew, R Sundararaman, K Letchworth-Weaver, TA Arias, RG Hennig
The Journal of chemical physics 140 (8), 2014
20302014
Computational screening of 2D materials for photocatalysis
AK Singh, K Mathew, HL Zhuang, RG Hennig
The journal of physical chemistry letters 6 (6), 1087-1098, 2015
7242015
Implicit self-consistent electrolyte model in plane-wave density-functional theory
K Mathew, VS Kolluru, S Mula, SN Steinmann, RG Hennig
The Journal of chemical physics 151 (23), 2019
6602019
Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows
K Mathew, JH Montoya, A Faghaninia, S Dwarakanath, M Aykol, H Tang, ...
Computational Materials Science 139, 140-152, 2017
3192017
Accuracy of exchange-correlation functionals and effect of solvation on the surface energy of copper
M Fishman, HL Zhuang, K Mathew, W Dirschka, RG Hennig
Physical Review B 87 (24), 245402, 2013
2762013
Predicted surface composition and thermodynamic stability of MXenes in solution
M Ashton, K Mathew, RG Hennig, SB Sinnott
The Journal of Physical Chemistry C 120 (6), 3550-3556, 2016
2202016
Solid–solid phase transformations induced through cation exchange and strain in 2D heterostructured copper sulfide nanocrystals
DH Ha, AH Caldwell, MJ Ward, S Honrao, K Mathew, R Hovden, ...
Nano letters 14 (12), 7090-7099, 2014
1732014
Density functional theory study of the electrochemical interface between a Pt electrode and an aqueous electrolyte using an implicit solvent method
S Sakong, M Naderian, K Mathew, RG Hennig, A Groß
The Journal of chemical physics 142 (23), 2015
1372015
MPInterfaces: A Materials Project based Python tool for high-throughput computational screening of interfacial systems
K Mathew, AK Singh, JJ Gabriel, K Choudhary, SB Sinnott, AV Davydov, ...
Computational Materials Science 122, 183-190, 2016
1352016
Automated generation and ensemble-learned matching of X-ray absorption spectra
C Zheng, K Mathew, C Chen, Y Chen, H Tang, A Dozier, JJ Kas, FD Vila, ...
npj Computational Materials 4 (1), 12, 2018
1282018
High-throughput computational X-ray absorption spectroscopy
K Mathew, C Zheng, D Winston, C Chen, A Dozier, JJ Rehr, SP Ong, ...
Scientific data 5 (1), 1-8, 2018
1152018
Implicit self-consistent description of electrolyte in plane-wave density-functional theory
K Mathew, RG Hennig
arXiv preprint arXiv:1601.03346 1601, 03346, 2016
1032016
Structures, phase stabilities, and electrical potentials of Li-Si battery anode materials
WW Tipton, CR Bealing, K Mathew, RG Hennig
Physical Review B 87 (18), 184114, 2013
722013
Evaluation of thermodynamic equations of state across chemistry and structure in the materials project
K Latimer, S Dwaraknath, K Mathew, D Winston, KA Persson
npj Computational Materials 4 (1), 40, 2018
422018
Predicting the electrochemical synthesis of 2D materials from first principles
M Ashton, N Trometer, K Mathew, J Suntivich, C Freysoldt, SB Sinnott, ...
The Journal of Physical Chemistry C 123 (5), 3180-3187, 2019
352019
Dynamical properties of AlN nanostructures and heterogeneous interfaces predicted using COMB potentials
K Choudhary, T Liang, K Mathew, B Revard, A Chernatynskiy, SR Phillpot, ...
Computational Materials Science 113, 80-87, 2016
282016
The Conundrum of Relaxation Volumes in First-Principles Calculations of Charged Defects in UO2
A Goyal, K Mathew, RG Hennig, A Chernatynskiy, CR Stanek, ST Murphy, ...
Applied Sciences 9 (24), 5276, 2019
152019
Interface‐Driven Structural Distortions and Composition Segregation in Two‐Dimensional Heterostructures
J Ditto, DR Merrill, G Mitchson, JJ Gabriel, K Mathew, RG Hennig, ...
Angewandte Chemie International Edition 56 (46), 14448-14452, 2017
122017
Computational discovery of lanthanide doped and Co-doped Y3Al5O12 for optoelectronic applications
K Choudhary, A Chernatynskiy, K Mathew, EW Bucholz, SR Phillpot, ...
Applied Physics Letters 107 (11), 2015
112015
Implicit self-consistent description of electrolyte in plane-wave density-functional theory. 2016
K Mathew, RG Hennig
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