Design and mechanical characterization of a novel carbon-based hybrid foam: A molecular dynamics study
Computational Materials Science, Vol. 154, Kasım 2018, s. 122-131, ISSN: 0927-0256
DEĞİRMENCİ ÜNAL,KIRCA MESUT
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Molecular dynamics simulation of size, temperature, heating and cooling rates on structural formation of Ag-Cu-Ni ternary nanoparticles (Ag34-Cu33-Ni33)
COMPUTATIONAL MATERIALS SCIENCE, Vol. 183, Ekim 2020, s. 109842, ISSN: 0927-0256
SAFALTIN ŞERZAT,GÜRMEN SEBAHATTİN
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Molecular dynamics simulations of apo holo and inactivator bound GABA at reveal the role of active site residues in PLP dependent enzymes
Proteins: Structure, Function, and Bioinformatics, Vol. 84, No. 7, Temmuz 2016, s. 875-891, ISSN: 08873585
GÖKCAN HATİCE,MONARD GERALD,SUNGUR FETHİYE AYLİN
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Contact angle of montmorillonite basal surface as determined by experimental and molecular dynamics simulation
Balkan Mineral Processing Congress, 31 Ekim 2017
KARATAŞ DENİZ,HOJİYEV RUSTAM,ÇELİK MEHMET SABRİ
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Mechanical properties of fullerene embedded silicon nanowires
ARCHIVE OF APPLIED MECHANICS, Vol. 93, Nisan 2023, s. 355-367, ISSN: 0939-1533
ERBAŞ BERKE, YARDIM SARVEN, KIRCA MESUT
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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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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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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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Structural and Thermal Properties of Indium Phosphide Nanoparticles Molecular Dynamics Simulations
Journal of Computational and Theoretical Nanoscience, Vol. 12, No. 9, Eylül 2015, s. 2134-2139, ISSN: 15461955
NAYİR NADİRE,TAŞCI EMRE,ŞAKİR ERKOÇ
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Optimization of seed-induced lateral liquid beam epitaxy growth of germanium on insulator by molecular dynamics
Collaborative Conference on 3D and Materials Research (CC3DMR-2015), 15 Haziran 2015
NAYİR NADİRE, TAŞCI EMRE, ÖZYURT İREM, YERCİ SELÇUK, ERKOÇ ŞAKİR
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Near-physiological-temperature serial crystallography reveals conformations of SARS-CoV-2 main protease active site for improved drug repurposing
STRUCTURE, Vol. 29, No. 12, Aralık 2021, s. 1382, ISSN: 0969-2126
DURDAĞI SERDAR, DOĞAN BERNA, DEMİRCİ HASAN
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Synthesis, molecular docking and molecular dynamics studies of novel tacrine-carbamate derivatives as potent cholinesterase inhibitors
BIOORGANIC CHEMISTRY, Vol. 115, Ekim 2021, ISSN: 0045-2068
ÖZTEN ÖZGE, ZENGİN KURT BELMA, SÖNMEZ FATİH, DOĞAN BERNA, DURDAĞI SERDAR
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Drug Re-Positioning Studies for Novel HIV-1 Inhibitors Using Binary QSAR Models and Multi-Target-DrivenIn SilicoStudies
MOLECULAR INFORMATICS, Vol. 40, No. 2, Şubat 2021, ISSN: 1868-1743
DOĞAN BERNA, DURDAĞI SERDAR
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Investigation of mechanical properties of graphene-CNT reinforced nickel metal matrix nanocomposite structure
Türk Doğa ve Fen Dergisi, Vol. 13, No. 1, Mart 2024, s. 133-141, ISSN: 2149-6366
DEĞİRMENCİ ÜNAL
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Investigation of Grain Size Effect on the Tensile Behavior of Nano-Crystalline Aluminum by Molecular Dynamics Simulations
International Conference on Physical Chemistry and Functional Materials (PCMF'18), Elazığ/TÜRKİYE, 19 Haziran 2018, s. 207-207
DEĞİRMENCİ ÜNAL,ERTÜRK AHMET SEMİH,YILDIZ YUNUS ONUR,KIRCA MESUT
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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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Mechanical characteristics and failure behavior of puckered and buckled allotropes of antimonene nanotubes: a molecular dynamics study
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 25, Ocak 2023, ISSN: 1463-9076
ÇETİN MURAT, KIRCA MESUT
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Hydrogen Storage in Trimetallic Borohydrides: a Crystal Structure Prediction and Ab Initio Molecular Dynamics Simulations Study
American Chemical Society (ACS), Vol. 127, Eylül 2023, ISSN: 1932-7447
DEMİR SAMET, TORKASHVAND MOSTAFA, JOUYBAR SHİRZAD, NİKFARJAM ZAHRA, ZARGARİ FARSHİD, TAFRESHİ SAEEDEH SARABADANİ, TEKİN ADEM
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Guide for Nonequilibrium Molecular Dynamics Simulations of Organic Solvent Transport in Nanopores: The Case of 2D MXene Membranes
Journal of Chemical Theory and Computation, Vol. 20, No. 21, Kasım 2024, s. 9642-9654, ISSN: 1549-9618
GÜVENSOY-MORKOYUN AYSA,BAYSAL TUĞBA,ERSOLMAZ ŞERİFE BİRGÜL,VELİOĞLU SADİYE
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Inhibition of pancreatic cancer via LPAR4 receptor with a de novo drug complex design using theoretical organic chemistry: Comprehensive molecular docking, molecular dynamics
Journal of Research in Pharmacy, Vol. 28, No. 4, Ocak 2024, s. 1033-1040, ISSN: 2630-6344
AĞAR SOYKAN,ARASAN YAREN,AKKURT BARBAROS,ULUKAYA ENGİN
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