Raman spectra of amino acids and peptides from machine learning polarizabilities

Authors: Berger, Ethan, Niemelä, Juha, Lampela, Outi, Juffer, André H., Komsa, Hannu-Pekka

Subject Terms: Physics - Computational Physics, Physics - Biological Physics

Access URL: http://arxiv.org/abs/2401.14808

Tip-induced creation and Jahn-Teller distortions of sulfur vacancies in single-layer MoS$_{2}$

Authors: Jansen, Daniel, Tounsi, Tfyeche, Fischer, Jeison, Krasheninnikov, Arkady V., Michely, Thomas, Komsa, Hannu-Pekka, Jolie, Wouter

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/2401.09931

Polarizability Models for Simulations of Finite Temperature Raman Spectra from Machine Learning Molecular Dynamics

Authors: Berger, Ethan, Komsa, Hannu-Pekka

Subject Terms: Condensed Matter - Mesoscale and Nanoscale Physics, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2310.13310

Controlled defect production in monolayer MoS2 via electron irradiation at ultralow accelerating voltages

Authors: Dash, Ajit Kumar, Swaminathan, Hariharan, Berger, Ethan, Mondal, Mainak, Lehenkari, Touko, Prasad, Pushp Raj, Watanabe, Kenji, Taniguchi, Takashi, Komsa, Hannu-Pekka, Singh, Akshay

Subject Terms: Condensed Matter - Mesoscale and Nanoscale Physics

Access URL: http://arxiv.org/abs/2210.04662

Raman Spectra of Titanium Carbide MXene from Machine-Learning Force Field Molecular Dynamics

Authors: Berger, Ethan, Lv, Zhong-Peng, Komsa, Hannu-Pekka

Subject Terms: Physics - Computational Physics

Access URL: http://arxiv.org/abs/2209.15294

High-throughput computation of Raman spectra from first principles

Authors: Bagheri, Mohammad, Komsa, Hannu-Pekka

Source: Sci Data 10, 80 (2023)

Subject Terms: Physics - Computational Physics, Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/2209.15423

Screening 0D materials for 2D nanoelectronics applications

Authors: Bagheri, Mohammad, Komsa, Hannu-Pekka

Subject Terms: Condensed Matter - Materials Science, Condensed Matter - Mesoscale and Nanoscale Physics

Access URL: http://arxiv.org/abs/2207.07364

1 T′/2 H MoS2 nanoflowers integrated with bismuth halide perovskite for improved photocatalytic hydrogen evolution

Authors: Zhao, He, Greco, Rossella, Komsa, Hannu-Pekka, Sliz, Rafal, Pitkänen, Olli, Kordas, Krisztian, Ojala, Satu

Source: In Applied Catalysis B: Environment and Energy 15 November 2024 357

Metal-insulator transition in monolayer MoS$_2$ via contactless chemical doping

Authors: van Efferen, Camiel, Murray, Clifford, Fischer, Jeison, Busse, Carsten, Komsa, Hannu-Pekka, Michely, Thomas, Jolie, Wouter

Subject Terms: Condensed Matter - Materials Science, Condensed Matter - Mesoscale and Nanoscale Physics

Access URL: http://arxiv.org/abs/2112.04978

Fermiology of two-dimensional titanium carbide and nitride MXenes

Authors: Bagheri, Mohammad, Ibragimova, Rina, Komsa, Hannu-Pekka

Source: Phys. Rev. B 104, 035408 (2021)

Subject Terms: Condensed Matter - Materials Science, Condensed Matter - Mesoscale and Nanoscale Physics

Access URL: http://arxiv.org/abs/2104.10409

Photoluminescence Lineshapes for Color Centers in Silicon Carbide from Density Functional Theory Calculations

Authors: Hashemi, Arsalan, Linderalv, Christopher, Krasheninnikov, Arkady V., Ala-Nissila, Tapio, Erhart, Paul, Komsa, Hannu-Pekka

Source: Phys. Rev. B 103, 125203 (2021)

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/2010.01508

Band Bending and Valence Band Quantization at Line Defects in MoS$_2$

Authors: Murray, Clifford, van Efferen, Camiel, Jolie, Wouter, Fischer, Jeison Antonio, Hall, Joshua, Rosch, Achim, Krasheninnikov, Arkady V., Komsa, Hannu-Pekka, Michely, Thomas

Subject Terms: Condensed Matter - Mesoscale and Nanoscale Physics

Access URL: http://arxiv.org/abs/2007.06313

First principles study of stability of MXenes under electron beam

Authors: Ibragimova, Rina, Lv, Zhong-Peng, Komsa, Hannu-Pekka

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/2007.04941

Niobium doping induced mirror twin boundaries in MBE grown WSe2 monolayers

Authors: Wang, Bo, Xia, Yipu, Zhang, Junqiu, Komsa, Hannu-Pekka, Xie, Maohai, Peng, Yong, Jin, Chuanhong

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/2001.05345

Electronic and Magnetic Characterization of Epitaxial VSe$_2$ Monolayers on Superconducting NbSe$_2$

Authors: Kezilebieke, Shawulienu, Huda, Md Nurul, Dreher, Paul, Manninen, Ilkka, Zhou, Yifan, Sainio, Jani, Mansell, Rhodri, Ugeda, Miguel M., van Dijken, Sebastiaan, Komsa, Hannu-Pekka, Liljeroth, Peter

Source: Commun. Phys. 3, 116 (2020)

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/1909.10208

Composition Dependence of the Band Gaps of Semiconducting GeS~xSe~1~—~x van der Waals Alloys

Authors: Sutter, Eli, Komsa, Hannu-Pekka, French, Jacob S., Sutter, Peter

Source: Chemistry of materials. 35(16):6374-6381

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN633648108&indx=1&recIds=ETOCRN633648108

Electronic Origin of Enhanced Selectivity through the Halogenation of a Single Mn Atom on Graphitic C~3N~4 for Electrocatalytic Reduction of CO~2 from First-Principles Calculations

Authors: Shakir, Renna, Komsa, Hannu-Pekka, Sinha, A. S. K., Karthikeyan, J.

Source: Journal of physical chemistry.C. 127(30):14694-14703

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN633395572&indx=1&recIds=ETOCRN633395572

Superlattice MAX Phases with A-Layers Reconstructed into 0D-Clusters, 1D-Chains, and 2D-Lattices

Authors: Khazaei, Mohammad, Bae, Soungmin, Khaledialidusti, Rasoul, Ranjbar, Ahmad, Komsa, Hannu-Pekka, Khazaei, Somayeh, Bagheri, Mohammad, Wang, Vei, Mochizuki, Yasuhide, Kawamura, Mitsuaki

Source: Journal of physical chemistry.C. 127(30):14906-14913

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN633395802&indx=1&recIds=ETOCRN633395802

Lateral Integration of SnS and GeSe van der Waals Semiconductors: Interface Formation, Electronic Structure, and Nanoscale Optoelectronics

Authors: Sutter, Peter, Komsa, Hannu-Pekka, Kisslinger, Kim, Sutter, Eli

Source: ACS nano. 17(10):9552-9564

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632633115&indx=1&recIds=ETOCRN632633115

Raman spectra of 2D titanium carbide MXene from machine-learning force field molecular dynamicsElectronic supplementary information (ESI) available. See DOI: https://doi.org/10.1039/d2tc04374b

Authors: Berger, Ethan, Lv, Zhong-Peng, Komsa, Hannu-Pekka

Source: Journal of materials chemistry.C. 11(4):1311-1319

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100178296881.0x000001&indx=1&recIds=ETOCvdc_100178296881.0x000001