2023
Evaluation of P3-type layered oxides as K-ion battery cathodes

Jha et al. 2023. Inorg. Chem.

Kinetic Monte Carlo simulations of sodium ion transport in NaSICON electrodes

Wang et al. 2023. ACS Mater. Lett.

kMCpy: A python package to simulate transport properties in solids with kinetic Monte Carlo

Deng et al. 2023. Comput. Mater. Sci.

Performance of the r2SCAN functional in transition metal oxides

Swathilakshmi et al. 2023. J. Chem. Theory Comput.

Multiple and nonlocal cation redox in Ca–Ce–Ti–Mn oxide perovskites for solar thermochemical applications

Wexler et al. 2023. Energy Environ. Sci.

Reversible electrochemical lithium cycling in a vanadium(IV)- and Niobium(V)-based Wadsley-Roth phase

Lawrence et al. 2023. Chem. Mater.

Constructing and evaluating machine-learned interatomic potentials for Li-based disordered rocksalts

Choyal et al. 2023. arXiv.

Study of pnictides for photovoltaic applications

Kumar and Sai Gautam 2023. Phys. Chem. Chem. Phys.

Unveiling a high capacity multi-redox (Nb5+/Nb4+/Nb3+) NASICON-Nb2(PO4)3 anode for Li- and Na-ion batteries

Patra et al. 2023. J. Mater. Chem. A

A new high voltage alluaudite sodium battery insertion material

Barman et al. 2023. Mater. Today Chem.

2022
Exploration of NaSICON frameworks as calcium-ion battery electrodes

Tekliye et al. 2022. Chem. Mater.

Defective nanoporous zinc cobaltite as a potential bifunctional oxygen electrocatalyst

Dillip et al. 2022. ACS Appl. Energy Mater.

Advancing MXene electrocatalysts for energy conversion reactions: surface, stoichiometry, and stability

Tsounis et al. 2022. Angew. Chem.

First principles investigation of anionic redox in bisulfate lithium battery cathodes

Jha et al. 2022. Phys. Chem. Chem. Phys.

Critical overview of polyanionic frameworks as positive electrodes for Na-ion batteries

Deb and Sai Gautam 2022. J. Mater. Res.

Fundamental investigations on the sodium-ion transport properties of mixed polyanion solid-state battery electrolytes

Deng et al. 2022. Nat. Commun.

Effect of exchange-correlation functionals on the estimation of migration barriers in battery materials

Devi et al. 2022. npj Comput. Mater.

The Resistive Nature of Decomposing Interfaces of Solid Electrolytes with Alkali Metal Electrodes

Wang et al. 2022. J. Mater. Chem. A

Design and Characterization of Host Frameworks for Facile Magnesium Transport

Gao et al. 2022. Annu. Rev. Mater. Res.

Rational Design of Mixed Polyanion Electrodes NaxV2P3−i(Si/S)iO12 for Sodium Batteries

Kapoor et al. 2022. Chem. Mater.

Thermodynamic guiding principles of high-capacity phase transformation materials for splitting H2O and CO2 by thermochemical looping

Zhai et al. 2022. J. Mater. Chem. A

2021
Phase stability and sodium-vacancy orderings in a NaSICON electrode

Wang et al. 2021. J. Mater. Chem. A

Assessing cathode property prediction via exchange-correlation functionals with and without long-range dispersion corrections

Long et al. 2021. Phys. Chem. Chem. Phys.

Factors Governing Oxygen Vacancy Formation in Oxide Perovskites

Wexler et al. 2021. J. Am. Chem. Soc.

Searching Ternary Oxides and Chalcogenides as Positive Electrodes for Calcium Batteries

Lu et al. 2021. Chem. Mater.

Optimizing kesterite solar cells from Cu2ZnSnS4 to Cu2CdGe(S,Se)4

Wexler et al. 2021. J. Mater. Chem. A

2020
A chemical map of NaSiCON electrode materials for sodium-ion batteries

Singh et al. 2020. J. Mater. Chem. A

Exploring Ca–Ce–M–O (M = 3d transition metal) oxide perovskites for solar thermochemical applications

Sai Gautam et al. 2020. Chem. Mater.

Phase behavior in rhombohedral NaSiCON electrolytes and electrodes

Deng et al. 2020. Chem. Mater.

A first-principles-based sub-lattice formalism for predicting off-stoichiometry in materials for solar thermochemical applications: the example of ceria

Sai Gautam et al. 2020. Adv. Theory Simul.

Exchange-correlation functional challenges in modeling quaternary chalcogenides

Wexler et al. 2020. Phys. Rev. B.

Evaluating optimal U for 3d transition-metal oxides within the SCAN+U framework

Long et al. 2020. Phys. Rev. Mater.

Probing Mg migration in spinel oxides

Bayliss et al. 2020. Chem. Mater.

2019
Deuterium addition to liquid Li-Sn alloys: implications for plasma-facing applications

del Rio et al. 2019. Nucl. Fusion

Suppressed deep traps and bandgap fluctuations in Cu2CdSnS4 solar cells with ≈8% efficiency

Hadke et al. 2019. Adv. Energy Mater.

Theoretical modelling of multivalent ions in inorganic hosts

Sai Gautam et al. 2019.

Ionic transport in potential coating materials for Mg batteries

Chen et al. 2019. Chem. Mater.

Designing interfaces in energy materials applications with first-principles calculations

Butler et al. 2019. npj Comput. Mater.

Role of Na and Ca as isovalent dopants in Cu2ZnSnS4 solar cells

Berman et al. 2019. ACS Sustainable Chem. Eng.

Evaluation of Mg compounds as coating materials in Mg batteries

Chen et al. 2019. Front. Chem.

2018
Shear-assisted formation of cation-disordered rocksalt NaMO2 (M = Fe or Mn)

Shi et al. 2018. Chem. Mater.

Novel solar cell materials: insights from first-principles

Sai Gautam et al. 2018. J. Phys. Chem. C

Computational analysis and identification of battery materials

Meutzner et al. 2018. Phys. Sci. Rev.

Evaluating transition metal oxides within DFT-SCAN and SCAN+U frameworks for solar thermochemical applications

Sai Gautam and Carter 2018. Phys. Rev. Mater.

Understanding the effects of Cd and Ag doping in Cu2ZnSnS4 solar cells

Sai Gautam et al. 2018. Chem. Mater.

On the balance of intercalation and conversion reactions in battery cathodes

Hannah et al. 2018. Adv. Energy Mater.

Particle morphology and lithium segregation to surfaces of the Li7La3Zr2O12 solid electrolyte

Canepa et al. 2018. Chem. Mater.

First-principles study of the voltage profile and mobility of Mg intercalation in a chromium oxide spinel

Chen et al. 2018. Chem. Mater.

2017
High magnesium mobility in ternary spinel chalcogenides

Canepa et al. 2017. Nat. Commun.

Role of point defects in spinel Mg chalcogenide conductors

Canepa et al. 2017. Chem. Mater.

Influence of inversion on Mg mobility and electrochemistry in spinels

Sai Gautam et al. 2017. Chem. Mater.

Magnesium ion mobility in post-spinels accessible at ambient pressure

Hannah et al. 2017. Chem. Commun.

Odyssey of multivalent cathode materials: open questions and future challenges

Canepa et al. 2017. Chem. Rev.

2016
Impact of intermediate sites on bulk diffusion barriers: Mg intercalation in Mg2Mo3O8

Sai Gautam et al. 2016. J. Mater. Chem. A

Structural evolution of reversible Mg insertion into a bilayer structure of V2O5·nH2O xerogel material

Sa et al. 2016. Chem. Mater.

Role of structural H2O in intercalation electrodes: the case of Mg in nanocrystalline xerogel-V2O5

Sai Gautam et al. 2016. Nano Lett.

2015
Elucidating the structure of the magnesium aluminum chloride complex electrolyte for magnesium-ion batteries

Canepa et al. 2015. Energy Environ. Sci.

Materials design rules for multivalent ion mobility in intercalation structures

Rong et al. 2015. Chem. Mater.

First-principles evaluation of multi-valent cation insertion into orthorhombic V2O5

Sai Gautam et al. 2015. Chem. Commun.

The intercalation phase diagram of Mg in V2O5 from first-principles

Sai Gautam et al. 2015. Chem. Mater.

Understanding the initial stages of reversible Mg deposition and stripping in inorganic nonaqueous electrolytes

Canepa et al. 2015. Chem. Mater.

2014 and prior
Elastic, thermochemical and thermophysical properties of rock salt-type transition metal carbides and nitrides: a first principles study

Sai Gautam and Hari Kumar 2014. J. Alloys Compd.

Plane stress local failure criterion for polycarbonate containing laser drilled microvoids

Meunier et al. 2013. Polymer.

Analysis of mechanical milling in simoloyer: an energy modeling approach

Karthik et al. 2012. Metall. Mater. Trans. A

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