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Publications

MATSAIL publishes research in high-impact materials science, chemical engineering, physics, computational science and AI/ML journals and proceedings of international conferences

Publications prior to TAMU

53

Towards computational polar-topotronics: multiscale neural-network quantum molecular dynamics simulations of polar vortex states in SrTiO3/PbTiO3 nanowires

T. Linker, S. Fukshima, R. K. Kalia, A. Krishnamoorthy, A. Nakano, K. Nomura, K. Shimamura, F. Shimojo, and P. Vashishta

Frontiers in Nanotechnology 4, 884149 (2022)

52

Hydrogen Bonding in Liquid Ammonia

A. Krishnamoorthy, K. Nomura, N. Baradwaj, K. Shimamura, R. Ma, S. Fukushima, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta

Journal of Physical Chemistry Letters 13, 7051-7057 (2022)

Ammonia molecular dynamics hydrogen bond length

51

Piezoelectricity across 2D Phase Boundaries

A. Puthirath, X. Zhang, A. Krishnamoorthy, R. Xu, F. Samghabadi, D. Moore, J. Lai, T. Zhang, D. Sanchez, F. Zhang, N. Glavin, D. Litvinov, R. Vajtai, V. Swaminathan, M. Terrones, H. Zhu, P. Vashishta, and P. Ajayan

Advanced Materials 2206425 (2022)

50

Exploring far-from-equilibrium ultrafast polarization control in ferroelectric oxides with excited-state neural network quantum molecular dynamics

T. Linker, K. Nomura, A. Aditya, S. Fukshima, R. K. Kalia, A. Krishnamoorthy, A. Nakano, P. Rajak, K. Shimmura, F. Shimojo, and P. Vashishta

Science Advances 8, eabk2625 (2022)

49

Review of strategies toward the development of alloy two-dimensional (2D) transition metal dichalcogenides

A. K. Singh, P. Kumbhakar, A. Krishnamoorthy, A. Nakano, K. K. Sadasivuni, P. Vashishta, A. K. Roy, V. Kochat, and C. S. Tiwary

iScience 24, 103532 (2021)

48

Electric-field-induced crossover of polarization reversal mechanisms in Al1-xScxN ferroelectrics

A. Krishnamoorthy, S. C. Tiwari, A. Nakano, R. K. Kalia, and P. Vashishta

Nanotechnology 32, 49LT02 (2021)

47

Autonomous reinforcement learning agent for chemical vapor deposition synthesis of quantum materials

P. Rajak, A. Krishnamoorthy, A. Mishra, R. K. Kalia, A. Nakano and P. Vashishta

npj Computational Materials 7, 108 (2021)

46

Neural Network Quantum Molecular Dynamics, Intermediate Range Order in GeSe2, and Neutron Scattering Experiments

P. Rajak, N. Baradwaj, K. Nomura, A. Krishnamoorthy, J. P. Rino, K. Shimamura, S. Fukushima, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta

Journal of Physical Chemistry Letters 12, 6020-6028 (2021)

jpclcd_v012i025-3.jpg

45

Dielectric constant of liquid water using neural network ab initio molecular dynamics

A. Krishnamoorthy, K. Nomura, N. Baradwaj, K. Shimamura, P. Rajak, A. Mishra, S. Fukushima, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta

Physical Review Letters 126, 216403 (2021)

44

Unveiling oxidation mechanism of bulk ZrS2

L. Yang, S. Tiwari, S. Jo, S. Hong, A. Mishra, A. Krishnamoorthy, R. Kalia, A. Nakano, R. Jaramillo, and P. Vashishta

MRS Advances 6, 11, 303-306 (2021)

43

Sulfurization of MoO3 in the Chemical Vapor Deposition Synthesis of MoS2 Enhanced by an H2S/H2 Mixture

S. Hong, S. Tiwari, A. Krishnamoorthy, K. Nomura, C. Sheng, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta

Journal of Physical Chemistry Letters 12, 1997-2003 (2021)

42

Lattice thermal transport in two-dimensional alloys and fractal heterostructures

A. Krishnamoorthy, N. Baradwaj, A. Nakano, R. K. Kalia, and P. Vashishta

Scientific Reports 11, 1656 (2021)

41

Carrier-specific dynamics in 2H-MoTe2 observed by femtosecond soft X-ray absorption spectroscopy using an X-ray free-electron laser

A. Britz, A. R. Attar, X. Zhang, H.-T. Chang, C. Nyby, A. Krishnamoorthy, S. H. Park, S. Kwon, M. Kim, D. Nordlund, S. Sainio, T. F. Heinz, S. R. Leone, A. M. Lindenberg, A. Nakano, P. Ajayan, P. Vashishta, D. Fritz, M.-F. Lin, and U. Bergmann

Structural Dynamics 8, 014501 (2021)

40

EZFF: Python library for multi-objective parameterization and uncertainty quantification of interatomic forcefields for molecular dynamics

A. Krishnamoorthy, A. Mishra, D. Kamal, S. Hong, K. Nomura, S. C. Tiwari, A. Nakano, R. K. Kalia, R. Ramprasad and P. Vashishta

SoftwareX 13, 100663 (2021)

39

Growth Kinetics and Atomistic Mechanisms of Native Oxidation of ZrSxSe2–x and MoS2 Crystals

S. S. Jo, A. Singh, L. Yang, S. C. Tiwari, S. Hong, A. Krishnamoorthy, M. G. Sales, S. M. Oliver, J. Fox, R. L. Cavalero, D. W. Snyder, P. M. Vora, S. J. McDonnell, P. Vashishta, R. K. Kalia, A. Nakano, and R. Jaramillo

Nano Letters 20, 8592-8599 (2020)

38

Simultaneous Observation of Carrier-Specific Redistribution and Coherent Lattice Dynamics in 2H-MoTe2 with Femtosecond Core-Level Spectroscopy

A. R. Attar, H.-T. Chang, A. Britz, X. Zhang, M.-F. Lin, A. Krishnamoorthy, T. Linker, D. Fritz, D. M. Neumark, R. K. Kalia, A. Nakano, P. Ajayan, P. Vashishta, U. Bergmann, and S. R. Leone

ACS Nano 14, 15829-15840 (2020)

37

Optically induced three-stage picosecond amorphization in low temperature SrTiO3

T. Linker, S. Tiwari, S. Fukushima, R. K. Kalia, A. Krishnamoorthy, A. Nakano, K. Nomura, K. Shimamura, F. Shimojo, and P. Vashishta

Journal of Physical Chemistry Letters 11, 9605-9612  (2020)

36

Evolutionary multi-objective optimization and Pareto-frontal uncertainty quantification of interatomic forcefields for thermal conductivity simulations

A. Krishnamoorthy, A. Mishra, N. Grabar, N. Baradwaj, R. K. Kalia, A. Nakano, and P. Vashishta

Computer Physics Communications 254, 107337  (2020)

35

Towards dynamic simulations of materials on quantum computers

L. Bassman, K. Liu, A. Krishnamoorthy, T. Linker, Y. Geng, D. Shebib, S. Fukushima, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta

Physical Review B 101, 184305  (2020)

34

Neural Network Molecular Dynamics at Scale

P. Rajak, K. Liu, A. Krishnamoorthy, R. Kalia, A. Nakano, K.-i. Nomura, S. Tiwari, and P. Vashishta

Proceedings of 2020 IEEE IPDPS Workshops, 991-994 (2020)

33

Memristive device characteristics engineering by controlling the crystallinity of switching layer material

H. Yang, B. Chen, B. Song, D. Meng, S. C. Tiwari, A. Krishnamoorthy, X. Yan, Z. Liu, Y. Wang, P. Hu, T. Ou, P. S. Branicio, R. K. Kalia, A. Nakano, P. Vashishta, F. Liu, H. Wang, and W. Wu

Applied Electronic Materials 2, 1529-1537  (2020)

32

Reactive molecular dynamics simulations and machine learning

A. Krishnamoorthy, P. Rajak, S. Hong, K.-I. Nomura, S. Tiwari, R. Kalia, A. Nakano, and P. Vashishta

Journal of Physics: Conference Series 1461, 012182  (2020)

31

Quantum dynamics at scale: ultrafast control of emergent functional materials

S. C. Tiwari, P. Sakdhnagool, R. K. Kalia, A. Krishnamoorthy, M. Kunaseth, A. Nakano, K. Nomura, P. Rajak, F. Shimojo, Y. Luo, and P. Vashishta

Proceedings of International Conference on High Performance Computing in Asia-Pacific Region (HPCAsia2020), 1-10 (2020)

30

Tellurene Photodetector with High Gain and Wide Bandwidth

C. Shen, Y. Liu, J. Wu, C. Xu, D. Cui, Z. Li, Q. Liu, Y. Li, Y. Wang, X. Cao, H. Kumazoe, F. Shimojo, A. Krishnamoorthy, R. K. Kalia, A. Nakano, P. Vashishta, M. R. Amer, A. N. Abbas, H. Wang, W. Wu, and C. Zhou

ACS Nano 14, 303-310 (2020)

29

Phonon-suppressed auger scattering of charge carriers in defective two-dimensional transition metal dichalcogenides

L. Li, M.-F. Lin, X. Zhang, A. Britz, A. Krishnamoorthy, R. Ma, R. K. Kalia, A. Nakano, P. Vashishta, P. Ajayan, M. C. Hoffmann, D. M. Fritz, U. Bergmann, and O. V. Prezhdo

Nano Letters 19, 6078-6086  (2019)

28

Structural phase transitions in MoWSe2 monolayer - molecular dynamics simulations and variational autoencoder analysis

P. Rajak, A. Krishnamoorthy, A. Nakano, P. Vashishta, and R. K. Kalia

Physical Review B 100, 014108  (2019)

27

Two-dimensional lateral epitaxy of 2H (MoSe2)-1T' (ReSe2) phases

A. Apte, A. Krishnamoorthy, J. A. Hachtel, S. Susarla, J. Yoon, L. Sassi, P. Bharadwaj, J. M. Tour, J. C. Idrobo, R. K. Kalia, A. Nakano, P. Vashishta, C. S. Tiwary, and P. M. Ajayan

Nano Letters 19, 6338-6345  (2019)

26

Optical control of non-equilibrium phonon dynamics

A. Krishnamoorthy, M.-F. Lin, X. Zhang, C. Weninger, R. Ma, A. Britz, C. S. Tiwary, V. Kochat, A. Apte, J. Yang, S. Park, R. Li, X. Shen, X. Wang, R. K. Kalia, A. Nakano, F. Shimojo, D. Fritz, U. Bergmann, P. Ajayan, and P. Vashishta

Nano Letters 19, 4981-4989  (2019)

25

Anisotropic structural dynamics of monolayer crystals revealed by femtosecond surface x-ray scattering

I. Tung, A. Krishnamoorthy, S. Sadasivam, H. Zhou, Q. Zhang, K. L. Seyler, G. Clark, E. M. Mannebach, C. Nyby, F. Ernst, D. Zhu, J. M. Glownia, M. E. Kozina, S. Song, S. Nelson, H. Kumazoe, F. Shimojo, R. K. Kalia, P. Vashishta, P. Darancet, T. F. Heinz, A. Nakano, X. Xu, A. M. Lindenberg, and H. Wen

Nature Photonics 13, 425-430  (2019)

24

Defect healing in layered materials: a machine learning-assisted characterization of MoS2 crystal-phases

S. Hong, K. Nomura, A. Krishnamoorthy, P. Rajak, C. Sheng, R. K. Kalia, A. Nakano, and P. Vashishta

Journal of Physical Chemistry Letters 10, 2739-2744  (2019)

23

Thermal conductivity of MoS2 monolayers from molecular dynamics simulations

A. Krishnamoorthy, P. Rajak, N. Payam, D. J. Singh, R. K. Kalia, A. Nakano, and P. Vashishta

AIP Advances 9, 035042  (2019)

22

Shift-Collapse Acceleration of Generalized Polarizable Reactive Molecular Dynamics for Machine Learning-Assisted Computational Synthesis of Layered Materials

A. Mishra, N. Baradwaj, L. Bassman, B. Horton, S. Tiwari, S. Hong, A. Krishnamoorthy, E. Moen, P. Rajak, R. Kalia, A. Nakano, K. Nomura, F. Shimojo, and P. Vashishta

Proceedings of 2018 IEEE/ACM scalA Workshop, 41-48 (2018)

21

Polytypism in ultrathin tellurium

A. Apte, E. Bianco, A. Krishnamoorthy, S. Yazdi, R. N. Glavin, H. Kumazoe, V. Varshney, A. Roy, F. Shimojo, E. Ringe, R. K. Kalia, A. Nakano, C. Tiwary, P. Vashishta, V. Kochat, and P. M. Ajayan

2D Materials 6, 015013  (2019)

20

Role of H Transfer in the Gas-Phase Sulfidation Process of MoO3: A Quantum Molecular Dynamics Study

C. Sheng, S. Hong, A. Krishnamoorthy, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta

Journal of Physical Chemistry Letters 9, 6517-6523  (2018)

19

Telluride-based atomically thin layers of ternary 2D transition metal dichalcogenide alloys

A. Apte, A. Krishnamoorthy, J. A. Hachtel, S. Susarla, J. C. Idrobo, A. Nakano, R. K. Kalia, P. Vashishta, C. S. Tiwary, and P. M. Ajayan

Chemistry of Materials 30, 7262-7268  (2018)

18

Free energy of hydration and heat capacity of calcium dipicolinate in Bacillus spore cores

A. Mishra, A. Krishnamoorthy, P. Rajak, S. Tiwari, C. Sheng, R. K. Kalia, A. Nakano, and P. Vashishta

Applied Physics Letters 113, 113702  (2018)

17

Photo-induced lattice contraction in layered materials

H. Kumazoe, A. Krishnamoorthy, L. Bassman, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta

Journal of Physics: Condensed Matter 30, 32LT02  (2018)

16

Electronic Origin of Optically-Induced Sub-Picosecond Lattice Dynamics in MoSe2 Monolayer

L. Bassman, A. Krishnamoorthy, H. Kumazoe, M. Misawa, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta

Nano Letters 18, 4653-4658  (2018)

15

Chemical vapor deposition synthesis of MoS2 layers from the direct sulfidation of MoO3 surfaces using reactive molecular dynamics simulations

S. Hong, C. Sheng, A. Krishnamoorthy, P. Rajak, S. Tiwari, K. Nomura, M. Misawa, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta

Journal of Physical Chemistry C 122, 7494-7503  (2018)

14

Structural Phase Transformation in Strained Monolayer MoWSe2 Alloy

A. Apte, V. Kochat, P. Rajak, A. Krishnamoorthy, P. Manimunda, J. A. Hachtel, J. C. Idrobo, S. A. S. Asif, P. Vashishta, A. Nakano, R. K. Kalia, C. S. Tiwary, and P. M. Ajayan

ACS Nano 12, 3468-3476  (2018)

13

Semiconductor-metal structural phase transformation in MoTe2 monolayers by electronic excitation

A. Krishnamoorthy, L. Bassman, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta

Nanoscale 10, 2742-2747  (2018)

cover.jpg

12

Reactivity of Sulfur Molecules on MoO3 (010) Surface

M. Misawa, S. Tiwari, S. Hong, A. Krishnamoorthy, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta

Journal of Physical Chemistry Letters 8, 6206-6210  (2017)

11

Ultrafast non-radiative dynamics of atomically thin MoSe2

M.-F. Lin, V. Kochat, A. Krishnamoorthy, L. Bassman, C. Weninger, Q. Zheng, X. Zhang, A. Apte, C. S. Tiwary, X. Shen, R. Li, R. K. Kalia, P. Ajayan, A. Nakano, P. Vashishta, F. Shimojo, X. Wang, D. M. Fritz, and U. Bergmann

Nature Communications 8, 1745 (2017)

10

Gel phase in hydrated calcium dipicolinate

P. Rajak, A. Mishra, C. Sheng, S. Tiwari, A. Krishnamoorthy, R. K. Kalia, A. Nakano and P. Vashishta

Applied Physics Letters 111, 213701  (2017)

RAJAK_APL_2017.jpg

55

Re-doping in 2D transition metal dichalcogenides as a new route to tailor structural phases and induced magnetism

V. Kochat, A. Apte, J. A. Hachtel, H. Kumazoe, A. Krishnamoorthy, S. Susarla, J. C. Idrobo, F. Shimojo, P. Vashishta, R. Kalia, A. Nakano, C. S. Tiwary and P. M Ajayan

Advanced Materials 29, 1703754  (2017)

adma201770315-gra-0001-m.jpg

55

Computational synthesis of MoS2 layers by reactive molecular dynamics simulations: initial sulfidation of MoO3 surfaces

S. Hong, A. Krishnamoorthy, P. Rajak, S. Tiwari, M. Misawa, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta

Nano Letters 17, 4866-4872  (2017)

7

Hydrogen weakens interlayer bonding in layered transition metal sulfide Fe1+xS

A. Krishnamoorthy, M. Dinh, and B. Yildiz

Journal of Materials Chemistry A 5, 5030-5035 (2017)

6

Diffusion-limited kinetics of the antiferromagnetic to ferrimagnetic λ-transition in Fe1−xS

W. Herbert, A. Krishnamoorthy, B. Yildiz, and K. J. Van Vliet

Applied Physics Letters 106, 092402 (2015)

5

Magnetic diffusion anomaly at the Néel temperature of pyrrhotite, Fe1−xS

W. Herbert, A. Krishnamoorthy, L. Rands, K. J. Van Vliet, and B. Yildiz

Physical Chemistry Chemical Physics 17, 11036-11041 (2015)

3

Dynamics of point defect formation, clustering and pit initiation on the pyrite surface

W. Herbert, A. Krishnamoorthy, W. Ma, K. J. Van Vliet, and B. Yildiz

Electrochimica Acta 127, 416-426 (2014)

2

Quantification of electronic band gap and surface states on FeS2 (100)

W. Herbert, A. Krishnamoorthy, K. J. Van Vliet, and B. Yildiz

Surface Science 618, 53-61 (2013)

1

Electronic states of intrinsic surface and bulk vacancies in FeS2

A. Krishnamoorthy, W. Herbert, S. Yip, K. J. Van Vliet, and B. Yildiz

Journal of Physics: Condensed Matter 25, 045004 (2012)

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