Format
Sort by
Items per page

Send to

Choose Destination

Search results

Items: 1 to 50 of 83

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 18;10(14):3937-3943. doi: 10.1021/acs.jpclett.9b01344. Epub 2019 Jul 2.

PMID:
31264426
2.

Optical Control of Non-Equilibrium Phonon Dynamics.

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

Nano Lett. 2019 Jul 1. doi: 10.1021/acs.nanolett.9b01179. [Epub ahead of print]

PMID:
31260315
3.

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
4.

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.

5.

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.

6.

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.

7.

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
8.

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
9.

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
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.

Ultrafast non-radiative dynamics of atomically thin MoSe2.

Lin MF, Kochat V, Krishnamoorthy A, Bassman L, Weninger C, Zheng Q, Zhang X, Apte A, Tiwary CS, Shen X, Li R, Kalia R, Ajayan P, Nakano A, Vashishta P, Shimojo F, Wang X, Fritz DM, Bergmann U.

Nat Commun. 2017 Nov 23;8(1):1745. doi: 10.1038/s41467-017-01844-2.

17.

Re Doping in 2D Transition Metal Dichalcogenides as a New Route to Tailor Structural Phases and Induced Magnetism.

Kochat V, Apte A, Hachtel JA, Kumazoe H, Krishnamoorthy A, Susarla S, Idrobo JC, Shimojo F, Vashishta P, Kalia R, Nakano A, Tiwary CS, Ajayan PM.

Adv Mater. 2017 Nov;29(43). doi: 10.1002/adma.201703754. Epub 2017 Oct 9.

PMID:
28990227
18.

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
19.

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.

20.

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
21.

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
22.

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.

23.

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.

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.

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
27.

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
28.

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.

29.

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
30.

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
31.

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
32.

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
33.

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
34.

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
35.

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
36.

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
37.

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
38.

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
39.

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
40.

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
41.

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
42.

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
43.

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
44.

Dynamics of wing cracks and nanoscale damage in glass.

Lu Z, Nomura K, Sharma A, Wang W, Zhang C, Nakano A, Kalia R, Vashishta P, Bouchaud E, Rountree C.

Phys Rev Lett. 2005 Sep 23;95(13):135501. Epub 2005 Sep 20.

PMID:
16197145
45.

A crossover in the mechanical response of nanocrystalline ceramics.

Szlufarska I, Nakano A, Vashishta P.

Science. 2005 Aug 5;309(5736):911-4.

46.

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
47.

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
48.

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
49.

Coupling length scales for multiscale atomistics-continuum simulations: atomistically induced stress distributions in Si/Si3N4 nanopixels.

Lidorikis E, Bachlechner ME, Kalia RK, Nakano A, Vashishta P, Voyiadjis GZ.

Phys Rev Lett. 2001 Aug 20;87(8):086104. Epub 2001 Aug 6.

PMID:
11497965
50.

Grain Boundaries in Gallium Arsenide Nanocrystals Under Pressure: A Parallel Molecular-Dynamics Study.

Kodiyalam S, Kalia RK, Kikuchi H, Nakano A, Shimojo F, Vashishta P.

Phys Rev Lett. 2001 Jan 1;86(1):55-58.

PMID:
11136092

Supplemental Content

Loading ...
Support Center