Oxidation and hydrogenation of monolayer MoS2 with compositing agent under environmental exposure: The ReaxFF Mo/Ti/Au/O/S/H force field development and applications
Frontiers Media SA, Vol. 4, Ekim 2022, ISSN: 2673-3013
MAO QİAN, ZHANG YUWEİ, NAYİR NADİRE, KOWALİK MALGORZATA, VAN DUİN ADRİ, CHANDROSS MİCHAEL
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Atomic-scale probing of defect-assisted Ga intercalation through graphene using ReaxFF Molecular Dynamics Simulations
Carbon, Nisan 2022, ISSN: 0008-6223
NAYİR NADİRE, SENGUL MERT, COSTİNE ANNA, REİNKE PETRA, RAJABPOUR SİAVASH, BANSAL ANUSHKA, KOZHAKHMETOV AZİMKHAN, ROBİNSON JOSHUA, REDWİNG JOAN, VAN DUİN ADRİ
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Development of the ReaxFF Reactive Force Field for Inherent Point Defects in the Si/Silica System
The Journal of Physical Chemistry A, Vol. 123, No. 19, Mayıs 2019, s. 4303-4313, ISSN: 1089-5639
NAYİR NADİRE,VAN DUİN ADRİ,ERKOÇ ŞAKİR
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Comparative Study of Edge Energetics of Transition Metal Diselenides
VIII. INSAC International Congress on Natural and Engineering Sciences (ICNES-2022), 18 Mart 2022
NAYİR NADİRE
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A ReaxFF Force Field for 2D-WS<sub>2<\/sub> and Its Interaction with Sapphire
The Journal of Physical Chemistry C, Vol. 125, Ağustos 2021, ISSN: 1932-7447
NAYİR NADİRE, SHİN YUN, WANG YUANXİ, ŞENGÜL MERT, HİCKEY DANİELLE, CHUBAROV MİKHAİL, CHOUDHURY TANUSHREE, ALEM NASİM, JOAN REDWİNG, CRESPİ VİNCENT, VAN DUİN ADRİ
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Development and Applications of ReaxFF Reactive Force Fields for Group-III Gas-Phase Precursors and Surface Reactions with Graphene in Metal\u2013Organic Chemical Vapor Deposition Synthesis
The Journal of Physical Chemistry C, Vol. 125, Ocak 2021, ISSN: 1932-7447
RAJABPOUR SİAVASH, MAO QİAN, NAYİR NADİRE, ROBİNSON JOSHUA, VAN DUİN ADRİ
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INDEEDopt: a deep learning-based ReaxFF parameterization framework
npj Computational Materials, Vol. 7, Mayıs 2021, ISSN: 2057-3960
SENGUL MERT, SONG YAO, NAYİR NADİRE, GAO YAWEİ, HUNG YİNG, DASGUPTA TİRTHANKAR, VAN DUİN ADRİ
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A computational framework for guiding the MOCVD-growth of wafer-scale 2D materials
Nature npj Computational Materials, Vol. 8, Kasım 2022, ISSN: 2057-3960
MOMENİ KASRA, Jİ YANZHOU, NAYİR NADİRE, SAKİB NURUZZAMAN, ZHU HAOYUE, PAUL SHİDDARTHA, CHOUDHURY TANUSHREE, NESHANİ SARA, VAN DUİN ADRİ, JOAN REDWİNG, CHEN LONG QİNG
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Modeling and simulations for 2D materials: a ReaxFF perspective
IOP Publishing, Vol. 10, Haziran 2023, ISSN: 1936-0851
NAYİR NADİRE, MAO QİAN, WANG TAO, KOWALİK MALGORZATA, ZHANG YUWEİ, WANG MENGYİ, DWİVEDİ SWARİT, JEONG GA-UN, SHİN YUN, VAN DUİN ADRİ
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Theoretical Investigation of W(CO)6 and CO Selenization Process
Sakarya University Journal of Science, Vol. 26, No. 2, Nisan 2022, s. 283-291, ISSN: 1301-4048
NAYİR NADİRE
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Modeling for Structural Engineering and Synthesis of Two-Dimensional WSe<sub>2<\/sub> Using a Newly Developed ReaxFF Reactive Force Field
The Journal of Physical Chemistry C, Vol. 124, Ocak 2020, ISSN: 1932-7447
NAYİR NADİRE, WANG YUANXİ, SHABNAM SHARMİN, HİCKEY DANİELLE, MİAO LEİXİN, ZHANG XİAOTİAN, BACHU SAİPHANEENDRA, ALEM NASİM, JOAN REDWİNG, CRESPİ VİNCENT, VAN DUİN ADRİ
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A New Computational Framework for Structural Characterization and Edge-Growth Kinetics of Transition Metal Dichalcogenides—Reaxff Reactive Force Field
2021 MRS Fall Meeting and Exhibit, Boston/AMERİKA BİRLEŞİK DEVLETLERİ, 30 Kasım 2021
NAYİR NADİRE, WANG YUANXİ, HİCKEY DANİELLE, Jİ YANZHOU, CHOUDHURY TANUSHREE, CHEN LONG QİNG, ALEM NASİM, JOAN REDWİNG, CRESPİ VİNCENT, VAN DUİN ADRİ
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Understanding physical chemistry of Ba<sub><i>x<\/i><\/sub>Sr<sub>1−<i>x<\/i><\/sub>TiO<sub>3<\/sub> using ReaxFF molecular dynamics simulations
Physical Chemistry Chemical Physics, Vol. 23, Ekim 2021, ISSN: 1463-9076
AKBARİAN DOOMAN, NAYİR NADİRE, VAN DUİN ADRİ
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Atomistic simulations of double layer graphene structure and its reactivity
APS March Meeting 2023, 5 Mart 2023
KOWALİK MALGORZATA, NAYİR NADİRE, BACHU SAİPHANEENDRA, DWİVEDİ SWARİT, ALEM NASİM, VAN DUİN ADRİ
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Development of a ReaxFF Reactive Force Field for Interstitial Oxygen in Germanium and Its Application to GeO<sub>2<\/sub>/Ge Interfaces
The Journal of Physical Chemistry C, Vol. 123, No. 2, Aralık 2018, s. 1208-1218, ISSN: 1932-7447
NAYİR NADİRE,VAN DUİN ADRİ,ERKOÇ ŞAKİR
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