#  Research\_v4 

 



[](/internal:/machine-learning-algorithms)

   ![sinw.jpg](/sites/g/files/omnuum11321/files/styles/hwp_1_1__360x360_scale/public/efthimios_kaxiras/files/sinw.jpg?itok=I2gEEmM2) 

 

This section will include Mechanochemistry from previous page and more. Picture (left) and text (right)We have worked on the effects that chemical impurities have on the large-scale mechanical behavior of solids; these may include significant changes like a transition from brittle to ductile response to external load.



 

##  Recent Publications in mechanochemistry 

 



  Download 3 citations  download- [BibTeX](/bibcite/export?pager_style=no_pager&number_of_items=6&sort_field=bibcite_year--desc&taxonomy_filters%5Bfield_hwp_c_topic%5D%5B0%5D%5Btarget_id%5D=14361&&&format=bibtex)
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- [Marc](/bibcite/export?pager_style=no_pager&number_of_items=6&sort_field=bibcite_year--desc&taxonomy_filters%5Bfield_hwp_c_topic%5D%5B0%5D%5Btarget_id%5D=14361&&&format=marc)
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### 2015

Cubuk, S. S. Schoenholz, Rieser, Malone, Rottler, Durian, Kaxiras, Liu. [Identifying Structural Flow Defects in Disordered Solids Using Machine-Learning Methods](/publications/identifying-structural-flow-defects-disordered-solids-using-machine). Physical Review Letters. 2015;114:108001.



 

 

Cubuk, S. S. Schoenholz, Rieser, Malone, Rottler, Durian, Kaxiras, Liu. [Identifying Structural Flow Defects in Disordered Solids Using Machine-Learning Methods](/publications/identifying-structural-flow-defects-disordered-solids-using-machine). Physical Review Letters. 2015;114:108001.



 

 

 

- add\_circle do\_not\_disturb\_on Abstract
- [ picture\_as\_pdf2015\_physrevlett.114.1080...](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/2015_physrevlett.114.108001.pdf)
 
We use machine-learning methods on local structure to identify flow defects—or particles susceptible to rearrangement—in jammed and glassy systems. We apply this method successfully to two very different systems: a two-dimensional experimental realization...



 

 

- [ picture\_as\_pdf2015\_physrevlett.114.1080...](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/2015_physrevlett.114.108001.pdf)
 
 

Ostadhossein A, Cubuk ED, Tritsaris GA, Kaxiras E, Zhang S, Duin ACT. [Stress effects on the initial lithiation of crystalline silicon nanowires: reactive molecular dynamics simulations using ReaxFF](/publications/stress-effects-initial-lithiation-crystalline-silicon-nanowires). Physical Chemistry Chemical Physics. 2015;17:3832–3840.



 

 

Ostadhossein A, Cubuk ED, Tritsaris GA, Kaxiras E, Zhang S, Duin ACT. [Stress effects on the initial lithiation of crystalline silicon nanowires: reactive molecular dynamics simulations using ReaxFF](/publications/stress-effects-initial-lithiation-crystalline-silicon-nanowires). Physical Chemistry Chemical Physics. 2015;17:3832–3840.



 

 

 

- add\_circle do\_not\_disturb\_on Abstract
- [ picture\_as\_pdf2015\_pccp\_17\_3832-3840.pd...](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/2015_pccp_17_3832-3840.pdf)
 
 Silicon (Si) has been recognized as a promising anode material for the next-generation high-capacity lithium (Li)-ion batteries because of its high theoretical energy density. Recent in situ transmission electron microscopy (TEM) revealed that the...



 

 

- [ picture\_as\_pdf2015\_pccp\_17\_3832-3840.pd...](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/2015_pccp_17_3832-3840.pdf)
 
 

 



### 2012

Zhao K, Tritsaris G, Pharr M, Wang W, Okeke O, Suo Z, Vlassak J, Kaxiras E. [Reactive Flow in Silicon Electrodes Assisted by the Insertion of Lithium](/publications/reactive-flow-silicon-electrodes-assisted-insertion-lithium). NanoLetters. 2012;12:4397–4403.



 

 

Zhao K, Tritsaris G, Pharr M, Wang W, Okeke O, Suo Z, Vlassak J, Kaxiras E. [Reactive Flow in Silicon Electrodes Assisted by the Insertion of Lithium](/publications/reactive-flow-silicon-electrodes-assisted-insertion-lithium). NanoLetters. 2012;12:4397–4403.



 

 

 

- add\_circle do\_not\_disturb\_on Abstract
- [ picture\_as\_pdfpdf](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/nanolett_12_4397-4403_2012.pdf)
 
In the search for high-energy density materials for Li-ion batteries, silicon has emerged as a promising candidate for anodes due to its ability to absorb a large number of Li atoms. Lithiation of Si leads to large deformation and concurrent changes in...



 

 

- [ picture\_as\_pdfpdf](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/nanolett_12_4397-4403_2012.pdf)
 
 

 



 

 

 

 

 

 

[HETEROGENEOUS CATALYSIS](/heterogeneous-catalysis-0)

   ![cl-bonding-au111_02.png](/sites/g/files/omnuum11321/files/styles/hwp_1_1__360x360_scale/public/efthimios_kaxiras/files/cl-bonding-au111_02.png?itok=lD2KAW2V) 

 

We study the atomic-scale structure of solid surfaces and its effect on promoting various reactions that are useful for fuel conversion.

 

##  Recent Publications in Heterogeneous catalysis 

 



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- [Marc](/bibcite/export?pager_style=no_pager&number_of_items=5&sort_field=bibcite_year--desc&taxonomy_filters%5Bfield_hwp_c_topic%5D%5B0%5D%5Btarget_id%5D=14356&&&format=marc)
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### 2015

Kolesov G, Vinichenko D, Tritsaris G, Friend C, Kaxiras E. [Anatomy of the Photochemical Reaction: Excited-State Dynamics Reveals the C−H Acidity Mechanism of Methoxy Photo-oxidation on Titania](/publications/anatomy-photochemical-reaction-excited-state-dynamics-reveals-c%E2%88%92h). Journal of Physical Chemistry Letters. 2015;6:1624–1627.



 

 

Kolesov G, Vinichenko D, Tritsaris G, Friend C, Kaxiras E. [Anatomy of the Photochemical Reaction: Excited-State Dynamics Reveals the C−H Acidity Mechanism of Methoxy Photo-oxidation on Titania](/publications/anatomy-photochemical-reaction-excited-state-dynamics-reveals-c%E2%88%92h). Journal of Physical Chemistry Letters. 2015;6:1624–1627.



 

 

 

- add\_circle do\_not\_disturb\_on Abstract
- [ picture\_as\_pdf2015\_jchemphys\_6\_1624-162...](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/2015_jchemphys_6_1624-1627_0.pdf)
 
Light-driven chemical reactions on semiconductor surfaces have potential for  
addressing energy and pollution needs through efficient chemical synthesis; however, little is known about the time evolution of excited states that determine reaction pathways...



 

 

- [ picture\_as\_pdf2015\_jchemphys\_6\_1624-162...](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/2015_jchemphys_6_1624-1627_0.pdf)
 
 

 



### 2014

Tritsaris G, Vinichenko D, Kolesov G, Friend C, Kaxiras E. [Dynamics of the Photogenerated Hole at the Rutile TiO2(110)/Water Interface: A Nonadiabatic Simulation Study](/publications/dynamics-photogenerated-hole-rutile-tio2110water-interface). Journal of Physical Chemistry C . 2014;118:27393–27401.



 

 

Tritsaris G, Vinichenko D, Kolesov G, Friend C, Kaxiras E. [Dynamics of the Photogenerated Hole at the Rutile TiO2(110)/Water Interface: A Nonadiabatic Simulation Study](/publications/dynamics-photogenerated-hole-rutile-tio2110water-interface). Journal of Physical Chemistry C . 2014;118:27393–27401.



 

 

 

- add\_circle do\_not\_disturb\_on Abstract
- [ picture\_as\_pdf2014\_jphyschemc\_118\_27393...](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/2014_jphyschemc_118_27393.pdf)
 
Hydrogen production in photoelectrochemical cells constitutes an important avenue toward carbon-free fuel. The most convenient process for hydrogen production is the splitting of water molecules, which necessitates a catalytic  
reaction involving a...



 

 

- [ picture\_as\_pdf2014\_jphyschemc\_118\_27393...](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/2014_jphyschemc_118_27393.pdf)
 
 

 



 

 

 

 

 

 

[COMPUTATIONAL TOOLS AND METHODS](/computational-tools-and-methods?admin_panel=1)[  ](/photoexcitations-and-charge-dynamics)

   ![aibn.jpg](/sites/g/files/omnuum11321/files/styles/hwp_1_1__360x360_scale/public/efthimios_kaxiras/files/aibn.jpg?itok=E6JrBmAP) 

 

 This section will include Photoexcitations from previous page and more. Something like this.We have developed a method based on Time-Dependent Density Functional Theory (TD-DFT) to calculate excitations in solids due to light absorption. This methodology is built on top of the SIESTA method for doing ab-initio DFT calculations with a localized orbital basis. It is capable of handling system containing of order 1,000 atoms and evolving the time-dependent Schroedinger equations for coupled electron-ion dynamics, for time scales of several hundred femtoseconds. This method allows us to study interesting phenomena related to light excitations, by revealing the mechanisms of charge carrier dynamics to elucidate the structural and chemical features that strongly affect such processes.



 

##  Recent Publications in Photoexcitations and charge dynamics 

 



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- [Marc](/bibcite/export?pager_style=no_pager&number_of_items=3&sort_field=bibcite_year--desc&taxonomy_filters%5Bfield_hwp_c_topic%5D%5B0%5D%5Btarget_id%5D=14441&&&format=marc)
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### 2015

Kolesov G, Vinichenko D, Tritsaris G, Friend C, Kaxiras E. [Anatomy of the Photochemical Reaction: Excited-State Dynamics Reveals the C−H Acidity Mechanism of Methoxy Photo-oxidation on Titania](/publications/anatomy-photochemical-reaction-excited-state-dynamics-reveals-c%E2%88%92h). Journal of Physical Chemistry Letters. 2015;6:1624–1627.



 

 

Kolesov G, Vinichenko D, Tritsaris G, Friend C, Kaxiras E. [Anatomy of the Photochemical Reaction: Excited-State Dynamics Reveals the C−H Acidity Mechanism of Methoxy Photo-oxidation on Titania](/publications/anatomy-photochemical-reaction-excited-state-dynamics-reveals-c%E2%88%92h). Journal of Physical Chemistry Letters. 2015;6:1624–1627.



 

 

 

- add\_circle do\_not\_disturb\_on Abstract
- [ picture\_as\_pdf2015\_jchemphys\_6\_1624-162...](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/2015_jchemphys_6_1624-1627_0.pdf)
 
Light-driven chemical reactions on semiconductor surfaces have potential for  
addressing energy and pollution needs through efficient chemical synthesis; however, little is known about the time evolution of excited states that determine reaction pathways...



 

 

- [ picture\_as\_pdf2015\_jchemphys\_6\_1624-162...](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/2015_jchemphys_6_1624-1627_0.pdf)
 
 

 



### 2014

Tritsaris G, Malone B, Kaxiras E. [Structural stability and electronic properties of low-index surfaces of SnS](/publications/structural-stability-and-electronic-properties-low-index-surfaces-sns). Journal of Applied Physics. 2014;115:173702.



 

 

Tritsaris G, Malone B, Kaxiras E. [Structural stability and electronic properties of low-index surfaces of SnS](/publications/structural-stability-and-electronic-properties-low-index-surfaces-sns). Journal of Applied Physics. 2014;115:173702.



 

 

 

- add\_circle do\_not\_disturb\_on Abstract
- [ picture\_as\_pdf2014\_jappphys\_115\_173702....](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/2014_jappphys_115_173702.pdf)
 
Thin film photovoltaic cells are increasingly important for cost-effective solar energy harvesting. Layered SnS is a promising absorber material due to its high optical absorption in the visible and good doping characteristics. We use first-principles...



 

 

- [ picture\_as\_pdf2014\_jappphys\_115\_173702....](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/2014_jappphys_115_173702.pdf)
 
 

Tritsaris G, Vinichenko D, Kolesov G, Friend C, Kaxiras E. [Dynamics of the Photogenerated Hole at the Rutile TiO2(110)/Water Interface: A Nonadiabatic Simulation Study](/publications/dynamics-photogenerated-hole-rutile-tio2110water-interface). Journal of Physical Chemistry C . 2014;118:27393–27401.



 

 

Tritsaris G, Vinichenko D, Kolesov G, Friend C, Kaxiras E. [Dynamics of the Photogenerated Hole at the Rutile TiO2(110)/Water Interface: A Nonadiabatic Simulation Study](/publications/dynamics-photogenerated-hole-rutile-tio2110water-interface). Journal of Physical Chemistry C . 2014;118:27393–27401.



 

 

 

- add\_circle do\_not\_disturb\_on Abstract
- [ picture\_as\_pdf2014\_jphyschemc\_118\_27393...](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/2014_jphyschemc_118_27393.pdf)
 
Hydrogen production in photoelectrochemical cells constitutes an important avenue toward carbon-free fuel. The most convenient process for hydrogen production is the splitting of water molecules, which necessitates a catalytic  
reaction involving a...



 

 

- [ picture\_as\_pdf2014\_jphyschemc\_118\_27393...](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/2014_jphyschemc_118_27393.pdf)
 
 

 



 

 

 

 

 

 

##  2D Materials 

[](/2d-materials)

   ![graphene_star_nail_webb_0.jpg](/sites/g/files/omnuum11321/files/styles/hwp_1_1__360x360_scale/public/efthimios_kaxiras/files/graphene_star_nail_webb_0.jpg?itok=B1JlSC_P) 

 

Old-Metamaterials

We study the structure and electronic and optical properties of low-dimensional, nano-scale systems; examples of such systems include carbon nanotubes, graphene nanoflakes and nanowires. Recent advances in this field include the production of single layers of metal-dichalcogenides (like MoS2, WSe2, etc.) which have semiconducting character, and their combination with graphene (a semi-metal) or hexagonal boron nitride (h-BN, an insulator) layers.



 

##  Recent Publications in 2D Materials 

 



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- [Marc](/bibcite/export?pager_style=no_pager&number_of_items=5&sort_field=bibcite_year--desc&taxonomy_filters%5Bfield_hwp_c_topic%5D%5B0%5D%5Btarget_id%5D=14351&&&format=marc)
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### 2022

Chaves A, Larson D, Kaxiras E, Antonelli A. [Out-of-plane thermoelectric performance for p-doped GeSe](/publications/out-plane-thermoelectric-performance-p-doped-gese). Physical Review B. 2022;105(20):205201. doi:10.1103/PhysRevB.105.205201



 

 

Chaves A, Larson D, Kaxiras E, Antonelli A. [Out-of-plane thermoelectric performance for p-doped GeSe](/publications/out-plane-thermoelectric-performance-p-doped-gese). Physical Review B. 2022;105(20):205201. doi:10.1103/PhysRevB.105.205201



 

 

 

 

 



### 2021

Pizzochero M, Tepliakov N, Mostofi A, Kaxiras E. [Electrically Induced Dirac Fermions in Graphene Nanoribbons](/publications/electrically-induced-dirac-fermions-graphene-nanoribbons). Nano Letters. 2021;21(21):9332–9338. doi:10.1021/acs.nanolett.1c03596



 

 

Pizzochero M, Tepliakov N, Mostofi A, Kaxiras E. [Electrically Induced Dirac Fermions in Graphene Nanoribbons](/publications/electrically-induced-dirac-fermions-graphene-nanoribbons). Nano Letters. 2021;21(21):9332–9338. doi:10.1021/acs.nanolett.1c03596



 

 

 

 

Chaves A, Larson D, Kaxiras E, Antonelli A. [Microscopic origin of the high thermoelectric figure of merit of n-doped SnSe](/publications/microscopic-origin-high-thermoelectric-figure-merit-n-doped-snse-0). Physical Review B. 2021;104(11):115204. doi:10.1103/PhysRevB.104.115204



 

 

Chaves A, Larson D, Kaxiras E, Antonelli A. [Microscopic origin of the high thermoelectric figure of merit of n-doped SnSe](/publications/microscopic-origin-high-thermoelectric-figure-merit-n-doped-snse-0). Physical Review B. 2021;104(11):115204. doi:10.1103/PhysRevB.104.115204



 

 

 

 

Zhang K, Guo Y, Larson D, Zhu Z, Fang S, Kaxiras E, Kong J, Huang S. [Spectroscopic Signatures of Interlayer Coupling in Janus MoSSe/MoS2 Heterostructures](/publications/spectroscopic-signatures-interlayer-coupling-janus-mossemos2). ACS nano. 2021;15(9):14394–14403. doi:10.1021/acsnano.1c03779



 

 

Zhang K, Guo Y, Larson D, Zhu Z, Fang S, Kaxiras E, Kong J, Huang S. [Spectroscopic Signatures of Interlayer Coupling in Janus MoSSe/MoS2 Heterostructures](/publications/spectroscopic-signatures-interlayer-coupling-janus-mossemos2). ACS nano. 2021;15(9):14394–14403. doi:10.1021/acsnano.1c03779



 

 

 

 

 



### 2020

Rhone TD, Chen W, Desai S, Torrisi S, Larson D, Yacoby A, Kaxiras E. [Data-driven studies of magnetic two-dimensional materials](/publications/data-driven-studies-magnetic-two-dimensional-materials). Scientific reports. 2020;10(1):1–11. doi:10.1038/s41598-020-72811-z



 

 

Rhone TD, Chen W, Desai S, Torrisi S, Larson D, Yacoby A, Kaxiras E. [Data-driven studies of magnetic two-dimensional materials](/publications/data-driven-studies-magnetic-two-dimensional-materials). Scientific reports. 2020;10(1):1–11. doi:10.1038/s41598-020-72811-z