학술논문

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발행년	- (예 : 2010-2015)

ReaxFF Reactive Force Field for Exploring Electronically Switchable Polarization in Zn1-xMgxO Ferroelectric Semiconductors

Academic Journal

Sepehrinezhad, A.; van Duin, A.C.; Baksa, S.M.; Dabo, I.

In: Journal of Physical Chemistry C. (Journal of Physical Chemistry C, 1 August 2024, 128(30):12534-12543)

Full Text (ACS) Web of Science JCR 저널정보 Scopus Find it@PNU

Adsorption of CO2 by Amine-Functionalized Metal-Organic Frameworks Using GCMC and ReaxFF-Based Metadynamics Simulations

Academic Journal

Yang, Y.; Hasegawa, U.; Yamane, S.; van Duin, A.C.; Mauro, J.C.; Shin, Y.K.; Ooe, H.; Yamada, H.; Murase, Y.

In: Journal of Physical Chemistry C. (Journal of Physical Chemistry C, 28 March 2024, 128(12):5257-5270)

Full Text (ACS) Web of Science JCR 저널정보 Scopus Find it@PNU

Upcycling Plastic Waste into Graphite Using Graphenic Additives for Energy Storage: Yield, Graphitic Quality, and Interaction Mechanisms via Experimentation and Molecular Dynamics

Academic Journal

Gharpure, A.; Vander Wal, R.L.; Kowalik, M.; van Duin, A.C.

In: ACS Sustainable Chemistry and Engineering. (ACS Sustainable Chemistry and Engineering, 18 March 2024, 12(11):4565-4575)

Full Text (ACS) Web of Science JCR 저널정보 Scopus Find it@PNU

Processes at lithium-hydride/deuteride surfaces upon low energy impact of H/D

Academic Journal

Krstic, P.S.; Ostrowski, E.T.; Abe, S.; Koel, B.E.; Dwivedi, S.; van Duin, A.C.; Maan, A.

In: Frontiers in Physics. (Frontiers in Physics, 25 January 2023, 11)

Web of Science JCR 저널정보 Scopus Find it@PNU

Molecular dynamics simulations of water/mucus partition coefficients for feeding stimulants in fish and the implications for olfaction

Academic Journal

Rygg, A.D.; van Duin, A.C.; Craven, B.A.

In: PloS one. (PloS one, 2013, 8(9):e72271)

EBSCOHost PDF Full Text (Gale Academic Onefile) Full Text (ProQuest Central) Web of Science JCR 저널정보 Scopus Find it@PNU

Reduced yield stress for zirconium exposed to iodine: reactive force field simulation

Academic Journal

Rossi, M.L.; Taylor, C.D.; van Duin, A.C.

In: Advanced Modeling and Simulation in Engineering Sciences. (Advanced Modeling and Simulation in Engineering Sciences, 1 December 2014, 1(1))

Web of Science Scopus Find it@PNU

Energetic materials at high compression: First-principles density functional theory and reactive force field studies

Conference

Oleynik, I.I.; Conroy, M.; Zybin, S.V.; Zhang, L.; Van Duin, A.C.; Goddard III, W.A.; White, C.T.

In: AIP Conference Proceedings, SHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter. (AIP Conference Proceedings, 2006, 845 I:573-576)

Full Text (AIP) Scopus Find it@PNU

Multi-paradigm simulations toward the design of improved fuel cell catalysts and membranes

Conference

Goddard III, W.A.; Merinov, B.; Jang, S.S.; Deng, W.Q.; Van Duin, A.C.; Voecks, G.

In: AIChE Annual Meeting, Conference Proceedings, 2006 AIChE Annual Meeting. (AIChE Annual Meeting, Conference Proceedings, 2006) 1p.

Scopus Find it@PNU

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