MAGICS Publications
2020
- Photoexcitation induced ultrafast nonthermal amorphization in Sb2Te3
S. C. Tiwari, R. K. Kalia, A. Nakano, F. Shimojo, P. Vashishta, and P. S. Branicio., ACS Applied Materials and Interfaces, Under Review. - Differences in Sb2Te3 growth by pulsed laser and sputter deposition
J. Ning, J. C. Martinez, J. Momand, H. Zhang, S. C. Tiwari, F. Shimojo, A. Nakano, R. K. Kalia, P. Vashishta, P. S. Branicio, B. J. Kooi, R. E. Simpson, Acta Materialia, Under Review. - Amplified piezo electricity at 2H-1T’ MoTe2 in plane homojunctions
A. B. Puthirath, X. Zhang, A. Krishnamoorthy, F. S. Samghabadi, D. C. Moore, N. R. Glavin, H. Zhu, D. Litvinov, V. Swaminathan, P. Vashishta, P. M. Ajayan, Under Preparation. - Atomic- level alloying of sulfur and selenium for advanced lithium batteries
S. Susarla, A. Puthirath, T. Tsafack, D. Salpekar, G. Babu, and P. M. Ajayan, ACS Applied Materials and Interfaces, 12, 1005 (2020). - The lithiation process and Li diffusion in amorphous Si and SiO2 from first-principles
Eric Sivonxay, Muratahan Aykol, Kristin A. Persson, Chemistry of Materials, 331, 135344 (2020). - High capacity Li/Ni rich Ni-Ti-Mo oxide cathode for Li-ion batteries
J. Xu, G. Babu, K. Kato, F. C. R. Hernández, A. B. Puthirath, A. Britz, D. Nordlund, S. Sainio, U. Bergmann, P. M. Ajayan, Solid State Ionics, 345, 115172 (2020). - Application of first-principles-based artificial neural network potentials to multiscale-shock dynamics simulations on solid materials
M. Misawa, S. Fukushima, A. Koura, K. Shimamura, F. Shimojo, S. C. Tiwari, K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta, J. Phys. Chem. Lett., 11, 4536 (2020). - 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, Phys. Rev. B, 101, 184395 (2020). - Reactive molecular dynamics simulations and machine learning
A. Krishnamoorthy, P. Rajak, S. Hong, K. Nomura, S. Tiwari, R. K. Kalia, A. Nakano and P. Vashishta, J. Phys. Conf. Ser., 1461, 012182(2020). - 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, Comp. Phys. Commun., 254, 107337 (2020). - Fluidic flow assisted deterministic folding of van der Waals materials
H. Zhao, B. Wang, F. Liu, X. Yan, H. Wang, M. J. Stevens, P. Vashishta, A. Nakano, J. Kong, R. K. Kalia, and H. Wang, Adv. Funct. Mater., 30, 1908691 (2020). - Synergistically chemical and thermal coupling between graphene oxide and graphene fluoride for enhancing aluminum combustion
Y. Jiang, S. Deng, S. Hong, S. C. Tiwari, H. Chen, K. Nomura, R. K. Kalia, A. Nakano, P. Vashishta, M. R. Zachariah, and X. Zheng, ACS Appl. Mater. Interfaces, 12, 7451 (2020). - 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 (2020). - RXMD: a scalable reactive molecular dynamics simulator for optimized time-to-solution
K. Nomura, R. K. Kalia, A. Nakano, P. Rajak, and P. Vashishta, Software X, 11, 100389 (2020).
2019
- 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, 9 (2019). - First principles based screen for identification of transparent conductors
Y. Dong , C. Diao, Y. Song, H. Chi, D. J. Singh, and J. Lin, Journal of Materials Chemistry C, 7, 2436 (2019). - Molecular bridge thermal diode enabled by vibrational mismatch
Y. Dong , C. Diao, Y. Song, H. Chi, D. J. Singh, and J. Lin, Physical Review Applied, 11, 024043 (2019). - QXMD: An open-source program for nonadiabatic quantum molecular dynamics
F. Shimojo, S. Fukushima, H. Kumazoe, M. Misawa, S. Ohmura, P. Rajak, K. Shimamura, L. Bassman, S. Tiwari, R. K. Kalia, A. Nakano, P. Vashishta, SoftwareX, 10, 100307 (2019). - Structural phase transitions in a 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). - 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. Kalia, A. Nakano, F. Shimojo, D. Fritz, U. Bergmann, P. Ajayan, and P. Vashishta, Nano Letters, 19, 8 (2019). - Thermal conductivity of MoS2 monolayers from molecular dynamics simulations
A. Krishnamoorthy, P. Rajak, P. Norouzzadeh, D. J. Singh, R. K. Kalia, A. Nakano, and P. Vashishta, AIP Advances, 9, 035042 (2019). - Two-Dimensional Lateral Epitaxy of 2H (MoSe2)–1T′ (ReSe2) Phases
A. Apte, A. Krishnamoorthy, J. A. Hachtel, S. Susarla, J. Yoon, L. M. Sassi, P. Bharadwaj, J. M. Tour, J. C. Idrobo, R. K. Kalia, A. Nakano, P. Vashishta, C. S. Tiwary, and P. aM. Ajayan, Nano Letters, 19, 9 (2019). - Game-engine-assisted research platform for Scientific computing (GEARS) in virtual reality.
B. K. Horton, R. K. Kalia, E. Moen, A. Nakano, K. Nomura, M. Qian, P. Vashishta, and A. Hafreager, SoftwareX, 9, 112 (2019). - Scalable reactive molecular dynamics simulations for computational synthesis.
Y. Li, K. Nomura, J. Insley, V. Morozov, K. Kumaran, N. A. Romero, W. A. Goddard III, R. K. Kalia, A. Nakano, and P. Vashishta Comput. Sci. Eng., (2019). - Neural network analysis of dynamic fracture in a layered material
P. Rajak, R. K. Kalia, A. Nakano, and P. Vashishta MRS Advances,(2019). - 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 (2019). - Density functional theory based neural network force fields from energy decompositions
Y. Huang, J. Kang, W. A. Goddard III, and L-W. Wang Phys. Rev. B, (2019). - Liquid water is a dynamic polydisperse branched polymer
S. Naserifar and W. A. Goddard III Proc. Nat’l Acad. Sci., 116, 1998 (2019). - Polytypism in ultra-thin tellurium
A. Apte, E. Bianco, A. Krishnamoorthy, S. Yazdi, R. Rao, N. Glavin, H. Kumazoe, V. Varshney, A. Roy, F. Shimojo, E. Ringe, R. K. Kalia, A. Nakano, C. S. Tiwary, P. Vashishta, V. Kochat, and P. M. Ajayan. 2D Mater,6 015013 (2019). - Spatially selective reversible charge carrier density tuning in WS2 monolayers via photochlorination
I. Demeridou, I. Paradisanos, Y. Liu, N. Pliatsikas, P.A. Patsalas, S. Germanis, N. T. Pelekanos, W. A. Goddard III, G. Kioseoglou, and E. Stratakis, 2D Mater., 6, 015003 (2019).
2018
- 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, P. Vashishta, Nano Letters, 18, 4653-4658 (2018). - Semiconductor-metal structural phase transformation in MoTe2 monolayers by electronic excitation.
A. Krishnamoorthy, L. Bassman, R. K. Kalia, A. Nakano, F. Shimojo, P. Vashishta,
Nanoscale, 10, 2742-2747 (2018). - Tellurium: fast electrical and atomic transport along weak interaction direction
Y. Liu, W. Wu, and W. A. Goddard IIIJ. Am. Chem. Soc, 140, 550 (2018). - Why chemical vapor deposition grown MoS2 samples outperform physical vapor deposition samples: time-domain ab initio analysis
L. Li, R. Long, and O. V. Prezhdo Nano Letters, 18, 4008 (2018). - Telluride-based atomically thin layer 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 Chem.Mater., 30, 7262 (2018). - Active learning for accelerated design of layered materials
L. Bassman, P. Rajak, R. K. Kalia, A. Nakano, F. Sha, J. Sun, D. J. Singh, M. Aykol, P. Huck, K. Persson, and P. Vashishtanpj Comput. Mater., 4, 75, (2018). - Multiobjective genetic training and uncertainty quantification of reactive force fields,
A. Mishra, S. Hong, P. Rajak, C. Sheng, K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta
npj Comput. Mater., 4, 42, (2018). - 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 Nano Letters, 9, 6517 (2018). - Rapid semiconductor-to-metal phase transition in MoTe2 monolayers enabled by electronic excitation
A. Krishnamoorthy, L. Bassman, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta
NanoScale, 10, 2742 (2018). - 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 J. Phys. Chem C, 122, 7494 (2018). - Molecular simulation of MoS2 exfoliation
G. Zhou, P. Rajak, S. Susarla, P. M. Ajayan, R. K. Kalia, A. Nakano, and P. Vashishta Sci. Rep., 8, 16761 (2018). - Dewetting of monolayer water and isopropanol between MoS2 nanosheets
B. Wang, R. K. Kalia, A. Nakano, and P. Vashishta,
Sci. Rep, 8, 16704 (2018). - Photo-induced lattice contraction in layered materials
H. Kumazoe, A. Krishnamoorthy, L. Bassman, R. K. Kalia, A. Nakano, F. Shimojo, P. Vashishta.J. Phys. Cond. Mater, 30, 32LT02 (2018). - Structure and dynamics of water confined in nanoporous carbon,
Y. He, K. Nomura, R. K. Kalia, A. Nakano, and P. VashishtaPhys. Rev. Mater, 2, 115605 (2018). - Efficient discovery of optimal N-layered TMDC hetero-structures
L. Bassman, P. Rajak, R. K. Kalia, A. Nakano, F. Sha, M. Aykol, P. Huck, K. Persson, J. Sun, D. Singh, and P. Vashishta MRS. Adv.., 3, 397 (2018). - Photo-induced Contraction of Layered Materials
H. Kumazoe, A. Krishnamoorthy, L. Bassman, F. Shimojo, R. K. Kalia, A. Nakano, P. VashishtaMRS Adv., 3, 333, (2018). - Kinetics and atomic mechanisms of structural phase transformations in photoexcited monolayer TMDCs
A. Krishnamoorthy, L. Bassman, F. Shimojo, R. K. Kalia, A. Nakano, P. Vashishta
MRS Adv., 3, 345, (2018). - A reactive molecular dynamics study of atomistic mechanisms during synthesis of MoS2 layers by chemical vapor deposition
S. Hong, A. Krishnamoorthy, C. Sheng, R. K. Kalia, A. Nakano, P. Vashishta MRS Adv., 3, 307 (2018). - Picosecond electronic and structural dynamics in photo-excited monolayer MoSe2
L. Bassman, A. Krishnamoorthy, A. Nakano, R. K. Kalia, H. Kumazoe, M. Misawa, F. Shimojo, and P. Vashishta
MRS Adv., 3, 391 (2018). - Shift-collapse acceleration of generalized polarizable reactive molecular dynamics for machine learning-assisted computational synthesis of layered materials
K. Liu, S. Hong, R. K. Kalia, A. Nakano, K. Nomura, P. Rajak, S. Tiwari, P. Vashishta, Y. Luo, N.A. Romero, S. Naserifar, W. A. Goddard III, and M. Kunaseth,Proc. Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems, ScalA18 (IEEE, Dallas, TX), 41 (2018). - Acceleration of dynamic n-tuple computations in many-body molecular dynamics
P. E. Small, K. Liu, S. Tiwari, R. K. Kalia, A. Nakano, K. Nomura, and P. Vashishta,Proc. HPC Asia 2018 (ACM, Tokyo, Japan), 159 (2018). - Monolayer atomic crystal molecular superlattices
C. Wang; Q. He; U. Halim; Y. Liu; Z. Enbo; Z. Lin; H. Xiao; X. Duan; Z. Feng; R. Cheng; N.O. Weiss; G. Ye; Y.-C. Huang; H. Wu; H.-C. Cheng; I. Shakir; L. Liao; X. Chen; W.A. Goddard III; Y. Huang & X. Duan Nature, 555, 231 (2018). - The reaction mechanism for the hydrogen evolution reaction on the basal plane sulfur vacancy site of MoS2 using grand canonical potential kinetics
Y. Huang, R. J. Nielsen, W. A. Goddard III
J. Am. Chem. Soc., 140, 16773 (2018). - Energetic performance of optically activated aluminum/graphene oxide composites
Y. Jiang, S. Deng, S. Hong, J. Zhao, S. Huang, C.-C. Wu, J. L. Gottfried, K. Nomura, Y. Li, S. Tiwari, R. K. Kalia, P. Vashishta, A. Nakano, and X. Zheng,ACS Nano , 12, 11366 (2018). - Thermodynamic limit for synthesizability of metastable materials
M. Aykol, S. D. Dwaraknath, W. Sun, and K. PerssonSci. Adv, 4, eaaq0148 (2018). - The polarizable charge equilibration model (PQEq) for transition-metal elements
S. Kwon, S. Naserifar, H. M. Lee1, and W. A. Goddard III J. Phys. Chem. A, 122, 9350 (2018). - Ordered three-fold symmetric graphene oxide/buckled graphene/graphene heterostructures on MgO(111) by carbon molecular beam epitaxy,
C. Ladewig, T. Cheng, M. D. Randle, J. Bird, O. Olanipekun, P. A. Dowben, J. Kelbe,r and W. A. Goddard IIIJ. Mater. Chem. C , 6, 4225, (2018). - The quantum mechanics-based polarizable force field for water simulations
S. Naserifar and W. A. Goddard III
J. Chem. Phys. , 149 174502 (2018). - First principles study on 2H-1T’ transition in MoS2 with copper
H.H. Huang, X. Fan, D.J. Singh and W.T. Zheng Phys. Chem. Chem. Phys, 20, 26986 (2018). - Bipolar conduction as the possible origin of the electronic transition in pentatellurides: metallic vs semiconducting behavior
P. Shahi, D. J. Singh, J. P. Sun, L. X. Zhao, G. F. Chen, Y. Y. Lv, J. Li, J.-Q. Yan, D. G. Mandrus, and J.-G. Cheng
Phys. Rev, 8, 021055 (2018). - Optimal bandgap in a 2D Ruddlesden-Popper perovskite chalcogenide for single-junction solar cells
S. Niu, D. Sarkar, K. Williams, Y. Zhou, Y. Li, E. Bianco, H. Huyam, S.B. Cronin, M.E. McConney, R. Haiges, R. Jaramillo, D.J. Singh, W.A. Tisdale, R. Kapadia and J. RavichandranChem. Mater. , 30, 4882 (2018). - Orbital controlled band gap engineering of tetragonal BiFeO3 for optoelectronic applications
L. Qiao, S. Zhang, H.Y. Xiao, D.J. Singh, K.H.L. Zhang, Z.J. Liu, X.T. Zu and S. Li. J. Mater. Chem. C, 6, 1239 (2018).
2017
- 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). - 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, 11745: 1-8 (2017). - 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: 1-8 (2017). - 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 Lett. 17, 4866–4872 (2017). - A derivation and scalable implementation of the synchronous parallel kinetic Monte Carlo method for simulating long-time dynamics
H. S. Byun, M. Y. El-Naggar, R. K. Kalia, A. Nakano, and P. Vashishta,
Comput. Phys. Commun. 219, 246-254 (2017). - Regulating top-surface multilayer/single-crystal graphene growth by “gettering” carbon diffusion at backside of the copper foil
I. H. Abidi, Y. Liu, J. Pan, A. Tyagi, M. Zhuang, Q. Zhang, A. A. Cagang, L.-T. Weng, P. Sheng, W. A. Goddard III, and Z. Luo,
Adv. Funct. Mater. 27, 1700121 (2017). - Atomistic analysis of room temperature quantum coherence in two-dimensional CdSe nanostructures
S. Pal, P. Nijjar, T. Frauenheim, and O. V. Prezhdo,
Nano Lett. 17, 2389 (2017). - Microwave reduction of graphene oxide rationalized by reactive molecular dynamics
V. V. Chaban and O. V. Prezhdo,
Nanoscale 9, 4024 (2017). - Sn2Se3: A conducting crystalline mixed valent phase change memory compound
G. Xing, Y Li, X. Fan, L. Zhang, W. Zheng, and D. J. Singh,
J. Appl. Phys. 121, 225106 (2017). - Nonadiabatic charge dynamics in novel solar cell materials
R. Long, O. V. Prezhdo, and W. H. Fang,
Molecular Science 7, e1305 (2017). - Infrared absorption and visible transparency in heavily doped p-type BaSnO3
Y. Li, J. Sun, and D. J. Singh,
Appl. Phys. Lett. 110, 051904 (2017). - Using gapped topological surface states of Bi2Se3 films in a field effect transistor
J. Sun and D. J. Singh,
J. Appl. Phys. 121, 064301 (2017). - Bandgap control via structural and chemical tuning of transition metal perovskite chalcogenides
S. Niu, H. Huyan, Y. Liu, M. Yeung, K. Ye, L. Blankemeier, T. Orvis, D. Sarkar, D. J. Singh, R. Kapadia, and J. Ravichandran,
Adv. Mater. 29, 1604733 (2017). - Electronic properties, screening and efficient carrier transport in NaSbS2
J. Sun and D. J. Singh,
Phys. Rev. Appl. 7, 024015 (2017). - Thermal conductivity of single layer WSe2 by a Stillinger-Weber potential
P. Norouzzadeh and D. J. Singh,
Nanotechnology 28, 075708 (2017). - Cross-plane thermal conductivity of tungsten diselenide
P. Norouzzadeh and D. J. Singh,
Phys. Stat. Solidi C 14, 1700078 (2017). - Nonadiabatic charge dynamics in novel solar cell materials R. Long, O. V. Prezhdo, W. H. Fang
Wiley Interdisc. Rev. Comput. Mol. Sci, 7, e1305 (2017). - Nucleation of graphene layers on magnetic oxides: Co3O4(111) and Cr2O3(0001) from theory and experiment,
J. Beatty, T. Cheng, Y. Cao, M. S. Driver, W. A. Goddard III, and J. A. Kelber J. Phys. Chem. Lett, 8, 188 (2017). - Sulfur adatom and vacancy accelerate charge recombination in MoS2 but by different mechanisms: time-domain ab initio analysis
L. Li, R. Long, T. Bertolini, and O. V. Prezhdo
Nano Lett. 17, 7962 (2017). - Imidazolium ionic liquid mediates black phosphorus exfoliation while preventing phosphorene decomposition
V. V. Chaban, E. E. Fileti, and O. V. Prezhdo,
ACS Nano 11, 6459 (2017). - Dynamic optical tuning of interlayer interactions in the transition metal dichalogenides
E. M. Mannebach, C. Nyny, F. Ernst, Y. Zhou, J. Tolsma, Y. Li, M.J. Sher, I.C. Tung, H. Zhou, Q. Zhang, K.L. Seyer, G. Clark, Y. Lin, D. Zhu, J. M. Glownia, M.E. Kozina, S. Song, S. Nelson, A. Mehta, Y. Yu, A. Pant, O.B. Aslan, A. Raja, Y. Guo, A. DiChiara, W. Mao, L. Cao, S. Tongay, J. Sun, D. J. Singh, T.F. Heinz, X. Xu, A.H. MacDonald, E. Reed, H. Wen and A.M. Lindenberg,
Nano Lett 17, 7761 (2017). - Properties of the ferroelectric visible light absorbing semiconductors: Sn2P2S6 and Sn2P2Se6 Y. Li and D. J. Singh,
Phys. Rev. Mater, 1, 075402 (2017). - New stable ternary alkaline-earth metal Pb(II) oxides: Ca/Sr/BaPb2O3 and BaPbO2,
Y. Li, L. Zhang and D. J. Singh J. , Phys. Rev. Mater, 1,055001 (2017). - The curious case of cuprous chloride: giant thermal resistance and anharmonic quasiparticle spectra driven by dispersion nesting
S. Mukhopadhyay, D. Bansal, O. Delaire, D. Perrodin, E. Bourret-Courchesne, D. J. Singh, and L. Lindsay
Phys. Rev. B 96, 100301(R) (2017). - Prediction of nontrivial band topology and superconductivity in Mg2Pb
G. Bian, T.-R. Chang, A. Huang, Y. Li, H.-T. Jeng, D. J. Singh, R.J. Cava, and W. Xie,
Phys. Rev. Mater 1, 02120(R) (2017). - Regulating top-surface multilayer/single-crystal graphene growth by gettering carbon diffusion at backside of the copper foil
I. H. Abidi, Y. Liu, J. Pan, A. Tyagi, M. Zhuang, Q. Zhang, A. A. Cagang, L.-T. Weng, P. Sheng, W.A. Goddard III, and Z. Luo
Adv. Funct. Mater 27, 1700121 (2017). - Epitaxial growth of cobalt oxide phases on Ru(0001) for spintronic device applications O. Olanipekun, C. Ladewig, J. A. Kelber, M. D. Randle, J. Nathawat, C.-P. Kwan, J. P. Bird, P. Chakraborti, P. A. Dowben, T. Cheng, and W. A. Goddard III.,
Semicond. Sci. Technol, 32, 095011 (2017). - Nucleation of graphene layers on magnetic oxides: Co3O4(111) and Cr2O3(0001) from theory and experiment,
J. Beatty, T. Cheng, Y. Cao, M.S. Driver, W. A. Goddard III, and J. A. KelberJACS Nano , 10,9370 (2017)
2016
- Schottky-barrier-free contacts with two-dimensional semiconductors by surface-engineered MXenes
Y. Liu, H. Xiao, and W. A. Goddard III,
J. Am. Chem. Soc. 138, 15853 (2016). - Fragment molecular orbital nonadiabatic molecular dynamics for condensed phase systems
B. Nebgen and O. V. Prezhdo,
J. Phys. Chem. A 120, 7205 (2016). - Boron doping of graphene-pushing the limit
V. V. Chaban and O. V. Prezhdo,
Nanoscale 8, 15521 (2016). - Energy storage in cubane derivatives and their real-time decomposition: computational molecular dynamics and thermodynamics
V. V. Chaban and O. V. Prezhdo,
ACS Energy Lett. 1, 189 (2016). - Sub-picosecond Auger-mediated hole-trapping dynamics in colloidal CdSe/CdS core/shell nanoplatelets
S. Dong, S. Pal, J. Lian, Y. Chan, O. V. Prezhdo, and Z. H. Loh,
ACS Nano 10, 9370 (2016). - Identification and properties of the non-cubic phases of Mg2Pb
Y. Li, G. Bian, and D.J. Singh,
AIP Adv. 6, 125108 (2016). - ThFeAsN in relation to other iron-based superconductors
D.J. Singh,
J. Alloys Compounds 687, 786 (2016). - Metallic nickel silicides: experiments and theory for NiSi and first principles calculations for other phases
A. Dahal, J. Gunasekera, L. Harringer, and D.J. Singh,
J. Alloys Compounds 672, 110 (2016). - Pressure evolution of the potential barriers of phase transition of MoS2, MoSe2 and MoTe2
X. Fan, D. J. Singh, Q. Jiang, and W. T. Zheng,
Phys. Chem. Chem. Phys. 18, 12080 (2016). - Valence band splitting on multilayer MoS2: mixing of spin-orbit coupling and interlayer coupling
X. Fan, D. J. Singh, and W. Zheng
J. Alloys Compounds 672, 110 (2016). - Design of ternary alkaline earth metal Sn(II) oxides with potential good p-type conductivity
Y. Li, D. J. Singh, M. H. Du, Q. Xu, L. Zhang, W. Zheng, and Y. Ma,
J. Mater. Chem. C 4, 4592 (2016). - Interference evidence for Rashba-type spin splitting on a semimetallic WTe2 surface
Q. Li, J. Yan, B. Yang, Y. Zang, J. Zhang, K. He, M. Wu, Y. Zhao, D. Mandrus, J. Wang, Q. Xue, L. Chi, D. J. Singh, and M. Pan,
Phys. Rev. B 94, 115419 (2016). - Adsorption and diffusion of Li with S on pristine and defected graphene
Z. Liang, X. Fan, D. J. Singh, and W. T. Zheng,
Phys. Chem. Chem. Phys. 18, 31268 (2016). - Valence band splitting on multilayer MoS2: mixing of spin-orbit coupling and interlayer coupling
X. Fan, D. J. Singh and W. Zheng
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Published on May 17th, 2017
Last updated on August 4th, 2022