Publications

A comprehensive list of my peer-reviewed publications. For a full list and citation metrics, please visit my Google Scholar profile or ResearchGate profile.

Review Paper, First Author

Unlocking the secrets of ideal fast ion conductors for all-solid-state batteries

K. Sau*, S. Takagi, T. Ikeshoji, K. Kisu, R. Sato, E. C. dos Santos, H. Li, R. Mohtadi*, S. Orimo* – Communications Materials, 5, 122 (2024).

DOI

Peer-Reviewed Journals, First Author

Role of Cation Size on Order-Disorder Phase Transition and Cation Hopping Mechanism based on LiCB11H12

K. Sau*, S. Takagi, T. Ikeshoji, K. Kisu, R. Sato, R. Orimo. – Mater. Adv., 4 (10), 2269-2280 (2023) (Front Cover).

DOI

Insights of cationic diffusion in nickel-based honeycomb layered tellurates using molecular dynamics simulation

K. Sau*, T. Ikeshoji. – Solid State Ionics, 383, 115982-91 (2022).

DOI

Ring mechanism of fast Na+ ion transport in Na2LiFeTeO6: Insight from molecular dynamics simulation

K. Sau*, T. Ikeshoji. – Physical Review Materials, 6, 045406-10 (2022).

DOI

Colossal barocaloric effects in the complex hydride Li2B12H12

K. Sau*, T. Ikeshoji, S. Takagi, S. Orimo, D. Errandonea, D. Chu, C. Cazorla. – Scientific Reports, 11, 11915 (2021).

DOI

Comparative Molecular Dynamics Study of the Roles of Anion–Cation and Cation–Cation Correlation in Cation Diffusion in Li2B12H12 and LiCB11H12

K. Sau*, T. Ikeshoji, S. Kim, S. Takagi, S. Orimo. – Chemistry of Materials, 33, 2357-69 (2021).

DOI

Origin of Fast Ion Conduction in Na3PS4: Insight from Molecular Dynamics Study

K. Sau*, T. Ikeshoji. – Journal of Physical Chemistry C, 124, 20671-81 (2020).

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Role of divalent cation (Ba) substitution in the Li+ ion conductor LiTi2(PO4)3: A molecular dynamics study

K. Sau*, T. Ikeshoji, S. Roy. – Physical Chemistry Chemical Physics, 22, 14471-9 (2020) (Inside Back Cover).

DOI

Reorientational motion and Li+-ion transport in Li2B12H12 system: Molecular dynamics study

K. Sau*, T. Ikeshoji, S. Kim, S. Takagi, K. Akagi, S. Orimo. – Physical Review Materials, 3, 1-10 (2019).

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Influence of ion-ion correlation on Na+ transport in Na2Ni2TeO6: molecular dynamics study

K. Sau*. – Ionics, 22, 2379-85 (2016).

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Role of Ion-Ion Correlations on Fast Ion Transport: Molecular Dynamics Simulation of Na2Ni2TeO6

K. Sau*, K. P. Kumar. – Journal of Physical Chemistry C, 119, 18030-7 (2015).

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Ion Transport in Na2M2TeO6: Insights from Molecular Dynamics Simulation

K. Sau*, K. P. Kumar. – Journal of Physical Chemistry C, 119, 1651-8 (2015).

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First-Author Preprints

Hybrid sampling approach to machine-learning potentials for gas adsorption: Hydrogen adsorption in MOF-303

K. Sau*, I. Hamada, T. Ikeshoji, Y. Lu, S. Roy, S. Furukawa, L. Zhang, H. B. Tran, T. Kondo, H. Li, S. Orimo. – ChemRxiv, February 4, 2026.

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Peer-Reviewed Journals, Non-First Author

DEC

Visualizing Concerted Ion Migration of Superionic Conductors via Directed Graphs

R. Sato, Y. Ando, K. Sau, Y. Shibuta. – Chemistry of Materials, 38 (1), 287-295 (2025).

DOI
JAN

Hydrogen Absorption Promoted by Surface Melting: Thermodynamic Criteria for High-Pressure Polyhydride Synthesis

Ryuhei Sato, Lewis J. Conway, Di Zhang, Chris J. Pickard, Kazuto Akagi, Kartik Sau, Hao Li, Shin-ichi Orimo – Proceedings of the National Academy of Sciences, 122 (22), e2413480122 (2025).

DOI
JAN

Colossal Reversible Barocaloric Effects in a Plastic Crystal Mediated by Lattice Vibrations and Ion Diffusion

Ming Zeng, Carlos Escorihuela-Sayalero, Tamio Ikeshoji, Shigeyuki Takagi, Sangryun Kim, Shin-ichi Orimo, María Barrio, Josep-Lluís Tamarit, Pol Lloveras, Claudio Cazorla, Kartik Sau – Advanced Science, 11 (26), 2306488 (2024).

DOI
JUN

Explore the Ionic Conductivity Trends on B12H12 Divalent Closo-type Complex Hydride Electrolytes.

Egon Campos dos Santos, Ryuhei Sato, Kazuaki Kisu, Kartik Sau, Xue Jia, Fangling Yang, Shin-ichi Orimo, Hao Li – Chemistry of Materials, 35 (15), 5996-6004 (2023).

DOI
MAY

Topological Data Analysis of Ion Migration Mechanism.

Ryuhei Sato, Kazuto Akagi, Shigeyuki Takagi, Kartik Sau, Kazuaki Kisu, Hao Li, Shin-ichi Orimo – The Journal of Chemical Physics, 158 (14), 144116 (2023).

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APR

Fast divalent conduction in MB12H12–12H2O (M = Zn, Mg) complex hydrides: effects of rapid crystal water exchange and application for solid-state electrolyte.

Kazuaki Kisu, Arunkumar Dorai, Sangryun Kim, Riku Hamada, Akichika Kumatani, Yoshiko Horiguchi, Ryuhei Sato, Kartik Sau, Shigeyuki Takagi, Shin-ichi Orimo – Journal of Materials Chemistry A, 10 (46), 24877-24887 (2022).

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AUG

Particle size and temperature effects on thermal conductivity of aqueous ag nanofluids: modelling and simulations using classical molecular dynamics

Sakti Pada Shit, N. K. Ghosh, Sudipta Pal, Kartik Sau – The European Physical Journal D, 76 (12), 238 (2022).

DOI
JUL

Enhanced thermophysical properties of water-based single and hybrid metallic nanofluids: Insights from equilibrium molecular dynamics

Sakti Pada Shit, Sudipta Pal, N. K. Ghosh, Kartik Sau – Chemical Thermodynamics and Thermal Analysis, 8, 100096 (2022).

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JUN

Mixed alkali-ion transport and storage in atomic-disordered honeycomb layered NaKNi2TeO6

Titus Masese, Yoshinobu Miyazaki, Josef Rizell, Godwill Mbiti Kanyolo, Chih-Yao Chen, Hiroki Ubukata, Keigo Kubota, Kartik Sau, Tamio Ikeshoji, Zhen-Dong Huang, Kazuki Yoshii, Teruo Takahashi, Miyu Ito, Hiroshi Senoh, Jinkwang Hwang, Abbas Alshehabi, Kazuhiko Matsumoto, Toshiyuki Matsunaga, Kotaro Fujii, Masatomo Yashima, Masahiro Shikano, Cédric Tassel, Hiroshi Kageyama, Yoshiharu Uchimoto, Rika Hagiwara, Tomohiro Saito – Nature Communications, 12 (1), 4660 (2021).

DOI
MAY

Thermophysical properties of graphene and hexagonal boron nitride nanofluids: A comparative study by molecular dynamics.

Sakti Pada Shit, Sudipta Pal, N. K. Ghosh, Kartik Sau – Journal of Molecular Structure, 1239, 130525 (2021).

DOI
FEB

Role of Framework Flexibility in Ion Transport: A Molecular Dynamics Study of LiM2IV(PO4)3.

Krishnanjan Pramanik, Kartik Sau, P. Padma Kumar – The Journal of Physical Chemistry C, 124 (7), 4001-4009 (2020).

DOI

Invited Talks (Academic Conferences)

OCT

The Changing Landscape of Materials Design: Force-Field-Based Computation to Machine Learning

Kalinga Institute of Industrial Technology (KIIT), Bhubaneswar, India, October 2025 (online).

DEC

Advanced Functionalities of Solid-Fast Ion Conductors (All-Solid-State-Battery, Solid-State-Cooling/heating, and Hydrogen Storage Applications)

4th GU GILP Symposium 2024 Winter Symposium, A Global Lecture Series on Science, Technology, and Engineering, Gifu University, Japan (Online).

MAR

Overview and Prospectus of Molecular Dynamics Simulation

Webinar Series Kalyani University, March 2022, Kolkata, India.

DEC

Atomistic Modeling and Simulation of Fast Sodium Ion Conductors: Na2M2TeO6 (M = Ni, Zn, Co, Mg)

XXVII IUPAP Conference on Computational Physics, December 2015, Guwahati, India.

Oral or Poster Presentations (First Author or Presenter)

MAR

Advanced Materials Modeling Meeting Oral Presentation: Hybrid Sampling Machine Learning Potential based Grand Canonical Monte Carlo Simulation for H2 Adsorption in Porous Materials

Oral presentation at 数理先端材料モデリング研究会, March 18, 2026, 13:30-14:00, TKP Star Conference Center Hamamatsucho, Conference Room 3C, Tokyo, Japan. Chair person: Takeshi Nakanishi.

MAR

JIMM 2026 Spring Meeting Oral Presentation: Hybrid Sampling Machine-Learning Potentials for Accurate Hydrogen Adsorption in MOF-303

Oral presentation at the JIMM 2026 Spring Annual Meeting, March 11-13, 2026, Chiba Institute of Technology, Shin-Narashino Campus, Narashino, Chiba, Japan. Presented in the session “Hydrogen and Battery Related Materials (2)”.

JUN

Hydrogen-Metal Systems

Poster presentation, Gordon Research Conference on Hydrogen-Metal Systems, June 22-27, 2025, Les Diablerets CH-1865, Switzerland. The poster focused on computational materials design for advanced hydrogen and solid-state battery materials.

JUN

Emerging functionalities of complex hydrides in solid-state batteries and cooling

Kartik Sau et al., The 11th General Conference of the Asian Consortium on Computational Materials Science (ACCMS-11), June 2025, Yokohama, Japan.

DEC

Investigating Correlation Effects on Cationic Conduction in Hydrides: A Comprehensive Study

Kartik Sau et al., MRM2023/IUMRS-ICA2023 Grand Meeting, December 2023, Kyoto, Japan.

MAY

Exploring Advanced Functionality of Complex Hydrides using Molecular Dynamics Simulation

Kartik Sau et al., International Symposium on Metal-Hydrogen Systems, May 2024, Saint-Malo, France.

DEC

Role of Anionic Motion in Li+ Ion Transport in closo-Boranes: A Molecular Dynamics Study

Kartik Sau et al., MRS-J, December 2021, Yokohama, Japan.

OCT

Atomistic Insights of Complex Hydrides for All-Solid-State-Battery Application using Molecular Dynamics Simulation

Kartik Sau et al., International Symposium on Metal-Hydrogen Systems, October 2022, Perth, Australia.

DEC

Role of Anionic Motion in Li+ Ion Transport in closo-Boranes: A Molecular Dynamics Study

Kartik Sau et al., MRS-J, December 2021, Yokohama, Japan.

DEC

Role of Anionic Motion in Li+ Ion Transport in closo-Boranes: A Molecular Dynamics Study

Kartik Sau et al., MRS-J, December 2019, Yokohama, Japan.

SEP

Molecular Dynamics Study of Fast Li+ Ion Transport in Metal Borohydrides.

IUMRS-ICA, September 2019, Perth, Australia.

JUL

Modelling and Simulation of Fast Ion Conductors: M2B12H12 (M = Li, Na)

July 2018, Chennai, India.