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Items: 1 to 50 of 90

1.

Hot-Carrier Dynamics and Chemistry in Dielectric Polymers.

Kumazoe H, Fukushima S, Tiwari S, Kim C, Huan TD, Kalia RK, Nakano A, Ramprasad R, Shimojo F, Vashishta P.

J Phys Chem Lett. 2019 Jul 2:3937-3943. doi: 10.1021/acs.jpclett.9b01344. [Epub ahead of print]

PMID:
31264426
2.

Defect Healing in Layered Materials: A Machine Learning-Assisted Characterization of MoS2 Crystal Phases.

Hong S, Nomura KI, Krishnamoorthy A, Rajak P, Sheng C, Kalia RK, Nakano A, Vashishta P.

J Phys Chem Lett. 2019 Jun 6;10(11):2739-2744. doi: 10.1021/acs.jpclett.9b00425. Epub 2019 May 13.

PMID:
31046288
3.

Rapid and reversible lithiation of doped biogenous iron oxide nanoparticles.

Misawa M, Hashimoto H, Kalia RK, Matsumoto S, Nakano A, Shimojo F, Takada J, Tiwari S, Tsuruta K, Vashishta P.

Sci Rep. 2019 Feb 12;9(1):1828. doi: 10.1038/s41598-019-38540-8.

4.

Molecular Simulation of MoS2 Exfoliation.

Zhou G, Rajak P, Susarla S, Ajayan PM, Kalia RK, Nakano A, Vashishta P.

Sci Rep. 2018 Nov 13;8(1):16761. doi: 10.1038/s41598-018-35008-z.

5.

Dewetting of monolayer water and isopropanol between MoS2 nanosheets.

Wang B, Kalia RK, Nakano A, Vashishta PD.

Sci Rep. 2018 Nov 12;8(1):16704. doi: 10.1038/s41598-018-35163-3.

6.

Energetic Performance of Optically Activated Aluminum/Graphene Oxide Composites.

Jiang Y, Deng S, Hong S, Zhao J, Huang S, Wu CC, Gottfried JL, Nomura KI, Li Y, Tiwari S, Kalia RK, Vashishta P, Nakano A, Zheng X.

ACS Nano. 2018 Nov 27;12(11):11366-11375. doi: 10.1021/acsnano.8b06217. Epub 2018 Oct 17.

PMID:
30335365
7.

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

Sheng C, Hong S, Krishnamoorthy A, Kalia RK, Nakano A, Shimojo F, Vashishta P.

J Phys Chem Lett. 2018 Nov 15;9(22):6517-6523. doi: 10.1021/acs.jpclett.8b02151. Epub 2018 Nov 2.

PMID:
30296091
8.

Faceting, Grain Growth, and Crack Healing in Alumina.

Rajak P, Kalia RK, Nakano A, Vashishta P.

ACS Nano. 2018 Sep 25;12(9):9005-9010. doi: 10.1021/acsnano.8b02484. Epub 2018 Aug 7.

PMID:
30074760
9.

Complex Behavior of Ordered and Icelike Water in Carbon Nanotubes near Its Bulk Boiling Point.

Cobeña-Reyes J, Kalia RK, Sahimi M.

J Phys Chem Lett. 2018 Aug 16;9(16):4746-4752. doi: 10.1021/acs.jpclett.8b01953. Epub 2018 Aug 7.

PMID:
30073835
10.

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

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

Nano Lett. 2018 Aug 8;18(8):4653-4658. doi: 10.1021/acs.nanolett.8b00474. Epub 2018 Jul 13.

PMID:
29990437
11.

Photo-induced lattice contraction in layered materials.

Kumazoe H, Krishnamoorthy A, Bassman L, Kalia RK, Nakano A, Shimojo F, Vashishta P.

J Phys Condens Matter. 2018 Aug 15;30(32):32LT02. doi: 10.1088/1361-648X/aad022. Epub 2018 Jun 29.

PMID:
29957601
12.

Structural Phase Transformation in Strained Monolayer MoWSe2 Alloy.

Apte A, Kochat V, Rajak P, Krishnamoorthy A, Manimunda P, Hachtel JA, Idrobo JC, Syed Amanulla SA, Vashishta P, Nakano A, Kalia RK, Tiwary CS, Ajayan PM.

ACS Nano. 2018 Apr 24;12(4):3468-3476. doi: 10.1021/acsnano.8b00248. Epub 2018 Mar 7.

PMID:
29481059
13.

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

Krishnamoorthy A, Bassman L, Kalia RK, Nakano A, Shimojo F, Vashishta P.

Nanoscale. 2018 Feb 8;10(6):2742-2747. doi: 10.1039/c7nr07890k.

PMID:
29334101
14.

Analysis of killing of growing cells and dormant and germinated spores of Bacillus species by black silicon nanopillars.

Ghosh S, Niu S, Yankova M, Mecklenburg M, King SM, Ravichandran J, Kalia RK, Nakano A, Vashishta P, Setlow P.

Sci Rep. 2017 Dec 19;7(1):17768. doi: 10.1038/s41598-017-18125-z.

15.

Reactivity of Sulfur Molecules on MoO3 (010) Surface.

Misawa M, Tiwari S, Hong S, Krishnamoorthy A, Shimojo F, Kalia RK, Nakano A, Vashishta P.

J Phys Chem Lett. 2017 Dec 21;8(24):6206-6210. doi: 10.1021/acs.jpclett.7b03011. Epub 2017 Dec 13.

PMID:
29220193
16.

Computational Synthesis of MoS2 Layers by Reactive Molecular Dynamics Simulations: Initial Sulfidation of MoO3 Surfaces.

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

Nano Lett. 2017 Aug 9;17(8):4866-4872. doi: 10.1021/acs.nanolett.7b01727. Epub 2017 Jul 6.

PMID:
28671475
17.

Picosecond amorphization of SiO2 stishovite under tension.

Misawa M, Ryuo E, Yoshida K, Kalia RK, Nakano A, Nishiyama N, Shimojo F, Vashishta P, Wakai F.

Sci Adv. 2017 May 12;3(5):e1602339. doi: 10.1126/sciadv.1602339. eCollection 2017 May.

18.

Rotation mechanism of methylammonium molecules in organometal halide perovskite in cubic phase: An ab initio molecular dynamics study.

Shimamura K, Hakamata T, Shimojo F, Kalia RK, Nakano A, Vashishta P.

J Chem Phys. 2016 Dec 14;145(22):224503.

PMID:
27984900
19.

Anisotropic mechanoresponse of energetic crystallites: a quantum molecular dynamics study of nano-collision.

Li Y, Kalia RK, Misawa M, Nakano A, Nomura K, Shimamura K, Shimojo F, Vashishta P.

Nanoscale. 2016 May 14;8(18):9714-20. doi: 10.1039/c5nr08769d. Epub 2016 Apr 25.

PMID:
27110831
20.

Nanocarbon synthesis by high-temperature oxidation of nanoparticles.

Nomura K, Kalia RK, Li Y, Nakano A, Rajak P, Sheng C, Shimamura K, Shimojo F, Vashishta P.

Sci Rep. 2016 Apr 20;6:24109. doi: 10.1038/srep24109.

21.

The nature of free-carrier transport in organometal halide perovskites.

Hakamata T, Shimamura K, Shimojo F, Kalia RK, Nakano A, Vashishta P.

Sci Rep. 2016 Jan 19;6:19599. doi: 10.1038/srep19599.

22.

Dynamics of supercooled water in nanotubes: cage correlation function and diffusion coefficient.

Khademi M, Kalia RK, Sahimi M.

Phys Rev E Stat Nonlin Soft Matter Phys. 2015 Sep;92(3):030301. doi: 10.1103/PhysRevE.92.030301. Epub 2015 Sep 29.

PMID:
26465407
23.

Quantitative determination of guggulsterone in existing natural populations of Commiphora wightii (Arn.) Bhandari for identification of germplasm having higher guggulsterone content.

Kulhari A, Sheorayan A, Chaudhury A, Sarkar S, Kalia RK.

Physiol Mol Biol Plants. 2015 Jan;21(1):71-81. doi: 10.1007/s12298-014-0271-1. Epub 2014 Nov 22.

24.

Hydrogen-on-demand using metallic alloy nanoparticles in water.

Shimamura K, Shimojo F, Kalia RK, Nakano A, Nomura K, Vashishta P.

Nano Lett. 2014 Jul 9;14(7):4090-6. doi: 10.1021/nl501612v. Epub 2014 Jun 26.

PMID:
24960149
25.

A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations.

Shimojo F, Hattori S, Kalia RK, Kunaseth M, Mou W, Nakano A, Nomura K, Ohmura S, Rajak P, Shimamura K, Vashishta P.

J Chem Phys. 2014 May 14;140(18):18A529. doi: 10.1063/1.4869342.

PMID:
24832337
26.

Investigation of heavy metals in frequently utilized medicinal plants collected from environmentally diverse locations of north western India.

Kulhari A, Sheorayan A, Bajar S, Sarkar S, Chaudhury A, Kalia RK.

Springerplus. 2013 Dec 17;2:676. doi: 10.1186/2193-1801-2-676. eCollection 2013.

27.

Limitations, progress and prospects of application of biotechnological tools in improvement of bamboo-a plant with extraordinary qualities.

Singh SR, Singh R, Kalia S, Dalal S, Dhawan AK, Kalia RK.

Physiol Mol Biol Plants. 2013 Jan;19(1):21-41. doi: 10.1007/s12298-012-0147-1. Review.

28.

Nanobubble collapse on a silica surface in water: billion-atom reactive molecular dynamics simulations.

Shekhar A, Nomura K, Kalia RK, Nakano A, Vashishta P.

Phys Rev Lett. 2013 Nov 1;111(18):184503. Epub 2013 Oct 31.

PMID:
24237524
29.

Bonding and structure of ceramic-ceramic interfaces.

Shimamura K, Shimojo F, Kalia RK, Nakano A, Vashishta P.

Phys Rev Lett. 2013 Aug 9;111(6):066103. Epub 2013 Aug 8.

PMID:
23971593
30.

Cholesterol translocation in a phospholipid membrane.

Choubey A, Kalia RK, Malmstadt N, Nakano A, Vashishta P.

Biophys J. 2013 Jun 4;104(11):2429-36. doi: 10.1016/j.bpj.2013.04.036.

31.

Molecular mechanism of flip-flop in triple-layer oleic-acid membrane: correlation between oleic acid and water.

Ngo VA, Kalia RK, Nakano A, Vashishta P.

J Phys Chem B. 2012 Nov 15;116(45):13416-23. doi: 10.1021/jp307227r. Epub 2012 Nov 1.

PMID:
23075069
32.

Arabidopsis proline-rich protein important for development and abiotic stress tolerance is involved in microRNA biogenesis.

Zhan X, Wang B, Li H, Liu R, Kalia RK, Zhu JK, Chinnusamy V.

Proc Natl Acad Sci U S A. 2012 Oct 30;109(44):18198-203. doi: 10.1073/pnas.1216199109. Epub 2012 Oct 15.

33.

Reaction of aluminum clusters with water.

Ohmura S, Shimojo F, Kalia RK, Kunaseth M, Nakano A, Vashishta P.

J Chem Phys. 2011 Jun 28;134(24):244702. doi: 10.1063/1.3602326.

PMID:
21721652
34.

Vibrational and thermodynamic properties of β-HMX: a first-principles investigation.

Wu Z, Kalia RK, Nakano A, Vashishta P.

J Chem Phys. 2011 May 28;134(20):204509. doi: 10.1063/1.3587135.

PMID:
21639458
35.

First-principles calculations of the structural and dynamic properties, and the equation of state of crystalline iodine oxides I2O4, I2O5, and I2O6.

Wu Z, Kalia RK, Nakano A, Vashishta P.

J Chem Phys. 2011 May 28;134(20):204501. doi: 10.1063/1.3590278.

PMID:
21639450
36.

Structure and dynamics of shock-induced nanobubble collapse in water.

Vedadi M, Choubey A, Nomura K, Kalia RK, Nakano A, Vashishta P, van Duin AC.

Phys Rev Lett. 2010 Jul 2;105(1):014503. Epub 2010 Jul 1.

PMID:
20867452
37.

Embrittlement of metal by solute segregation-induced amorphization.

Chen HP, Kalia RK, Kaxiras E, Lu G, Nakano A, Nomura K, van Duin AC, Vashishta P, Yuan Z.

Phys Rev Lett. 2010 Apr 16;104(15):155502. Epub 2010 Apr 16.

PMID:
20481998
38.

Molecular dynamics simulations of rapid hydrogen production from water using aluminum clusters as catalyzers.

Shimojo F, Ohmura S, Kalia RK, Nakano A, Vashishta P.

Phys Rev Lett. 2010 Mar 26;104(12):126102. Epub 2010 Mar 26.

PMID:
20366551
39.

Density functional study of 1,3,5-trinitro-1,3,5-triazine molecular crystal with van der Waals interactions.

Shimojo F, Wu Z, Nakano A, Kalia RK, Vashishta P.

J Chem Phys. 2010 Mar 7;132(9):094106. doi: 10.1063/1.3336452.

PMID:
20210388
40.

Void deformation and breakup in shearing silica glass.

Chen YC, Nomura K, Kalia RK, Nakano A, Vashishta P.

Phys Rev Lett. 2009 Jul 17;103(3):035501. Epub 2009 Jul 16.

PMID:
19659293
41.

Molecular dynamical approach to the conformational transition in peptide nanorings and nanotubes.

Teranishi M, Okamoto H, Takeda K, Nomura K, Nakano A, Kalia RK, Vashishta P, Shimojo F.

J Phys Chem B. 2009 Feb 5;113(5):1473-84. doi: 10.1021/jp8067975.

PMID:
19133731
42.

Electronic processes in fast thermite chemical reactions: a first-principles molecular dynamics study.

Shimojo F, Nakano A, Kalia RK, Vashishta P.

Phys Rev E Stat Nonlin Soft Matter Phys. 2008 Jun;77(6 Pt 2):066103. Epub 2008 Jun 5.

PMID:
18643332
43.

Interaction of voids and nanoductility in silica glass.

Chen YC, Lu Z, Nomura K, Wang W, Kalia RK, Nakano A, Vashishta P.

Phys Rev Lett. 2007 Oct 12;99(15):155506. Epub 2007 Oct 12.

PMID:
17995183
44.

Dynamic transition in the structure of an energetic crystal during chemical reactions at shock front prior to detonation.

Nomura K, Kalia RK, Nakano A, Vashishta P, van Duin AC, Goddard WA 3rd.

Phys Rev Lett. 2007 Oct 5;99(14):148303. Epub 2007 Oct 5.

PMID:
17930730
45.

1,3,5-trinitro-1,3,5-triazine decomposition and chemisorption on Al(111) surface: first-principles molecular dynamics study.

Umezawa N, Kalia RK, Nakano A, Vashista P, Shimojo F.

J Chem Phys. 2007 Jun 21;126(23):234702.

PMID:
17600430
46.

Shock-induced structural phase transition, plasticity, and brittle cracks in aluminum nitride ceramic.

Branicio PS, Kalia RK, Nakano A, Vashishta P.

Phys Rev Lett. 2006 Feb 17;96(6):065502. Epub 2006 Feb 15.

PMID:
16606007
47.

Multimillion atom simulations of dynamics of oxidation of an aluminum nanoparticle and nanoindentation on ceramics.

Vashishta P, Kalia RK, Nakano A.

J Phys Chem B. 2006 Mar 2;110(8):3727-33.

PMID:
16494430
48.

Multiple grains in nanocrystals: effect of initial shape and size on transformed structures under pressure.

Kodiyalam S, Kalia RK, Nakano A, Vashishta P.

Phys Rev Lett. 2004 Nov 12;93(20):203401. Epub 2004 Nov 11.

PMID:
15600922
49.

Electric field induced switching of poly(ethylene glycol) terminated self-assembled monolayers: a parallel molecular dynamics simulation.

Vemparala S, Kalia RK, Nakano A, Vashishta P.

J Chem Phys. 2004 Sep 15;121(11):5427-33.

PMID:
15352837
50.

Large-scale molecular dynamics simulations of alkanethiol self-assembled monolayers.

Vemparala S, Karki BB, Kalia RK, Nakano A, Vashishta P.

J Chem Phys. 2004 Sep 1;121(9):4323-30.

PMID:
15332982

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