Adri van Duin
Penn State University
H-index: 105
North America-United States
Top articles of Adri van Duin
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
Computationally guided synthesis of carbon coated mesoporous silica materials | Carbon | Nabankur Dasgupta Qian Mao Adri CT van Duin | 2024/3/1 |
A molecular dynamics simulation of the abrupt changes in the thermodynamic properties of water after formation of nano-bubbles/nano-cavities induced by passage of charged particles | arXiv preprint arXiv:2403.05880 | Ramin Abolfath Niayesh Afshordi Sohrab Rahvar Adri van Duin Reza Taleei | 2024/3/9 |
Nanomaterials Research at a Primarily Undergraduate Institution: Transforming Nanorods, Undergraduate Research Communities, and Infrastructure | ACS Nanoscience Au | Katherine E Plass J Kenneth Krebs Jennifer L Morford Raymond E Schaak Joshua J Stapleton | 2024/4/24 |
Mixing I and Br in Inorganic Perovskites: Atomistic Insights from Reactive Molecular Dynamics Simulations | The Journal of Physical Chemistry C | Mike Pols Adri CT van Duin Sofía Calero Shuxia Tao | 2024/2/23 |
Upcycling Plastic Waste into Graphite Using Graphenic Additives for Energy Storage: Yield, Graphitic Quality, and Interaction Mechanisms via Experimentation and Molecular Dynamics | ACS Sustainable Chemistry & Engineering | Akshay Gharpure Malgorzata Kowalik Randy L Vander Wal Adri CT van Duin | 2024/3/7 |
Development of the ReaxFF Reactive Force Field for Li/Mn/O Battery Technology with Application to Design a Self-Healing Cathode Electrolyte Interphase | Journal of Materials Research | Wen-Xiong Song Shi-Jin Zhao | 2013/5 |
A reactive force field approach to modeling corrosion of NiCr alloys in molten FLiNaK salts | Applied Surface Science | Hamdy Arkoub Swarit Dwivedi Adri CT van Duin Miaomiao Jin | 2024/2/5 |
Development and validation of a general-purpose ReaxFF reactive force field for earth material modeling | The Journal of Chemical Physics | Yingchun Zhang Xiandong Liu Adri C. T. van Duin Xiancai Lu Evert Jan Meijer | 2024/3/1 |
Mapping TpPa-1 covalent organic framework (COF) molecular interactions in mixed solvents via atomistic modeling and experimental study | Journal of Membrane Science | Anastasia M Barnes Mohammad M Afroz Yun Kyung Shin Adri CT van Duin Katie D Li-Oakey | 2024/4/1 |
Reactive Force Field Molecular Dynamics Studies of the Initial Growth of Boron Nitride Using BCl3 and NH3 by Atomic Layer Deposition | The Journal of Physical Chemistry C | Naoya Uene Takuya Mabuchi Masaru Zaitsu Shigeo Yasuhara Adri CT van Duin | 2024/1/16 |
New ReaxFF Reactive Force Field Optimized for Phonon and Thermal Properties of Molybdenum Disulfide | Bulletin of the American Physical Society | Tao Wang Juan Marmolejo-Tejada Martin Mosquera Vincent Crespi Adri Van Duin | 2024/3/6 |
Exploring Gas-Phase Chemical Reactions in NH3/B2H6 Systems for Chemical Vapor Deposition Using Reactive Molecular Dynamics | The Journal of Physical Chemistry A | Ga-Un Jeong Adri CT van Duin Yuan Xuan | 2024/3/26 |
Watching (De) Intercalation of 2D Metals in Epitaxial Graphene: Insight into the Role of Defects (Small 11/2024) | Small | Falk Niefind Qian Mao Nadire Nayir Malgorzata Kowalik Jung‐Joon Ahn | 2024/3 |
Adsorption of CO2 by Amine-Functionalized Metal–Organic Frameworks Using GCMC and ReaxFF-Based Metadynamics Simulations | The Journal of Physical Chemistry C | Yongjian Yang Yun Kyung Shin Hideaki Ooe Urara Hasegawa Setsuko Yamane | 2024/3/15 |
An Atomic Scale Simulation Framework to Decipher the Complex, High-Temperature Solid Oxide Electrolysis Cell Electro-Chemistries | Electrochemical Society Meeting Abstracts 243 | Md Jamil Hossain Gorakh Machindranath Pawar Prashik Gaikwad Yun Kyung Shin Jessica Schulze | 2023/8/28 |
ReaxFF reactive force field model enables accurate prediction of physiochemical and mechanical properties of crystalline and amorphous shape‐memory polyurethane | Journal of Applied Polymer Science | Mohammad M Afroz Yun Kyung Shin Adri CT van Duin Katie D Li‐Oakey | 2023/10/15 |
Detailed studies of the processes in low energy H irradiation of Li and Li-compound surfaces | Journal of Applied Physics | PS Krstic ET Ostrowski S Dwivedi S Abe A Maan | 2023/9/14 |
Atomistic-Scale Simulations Toward the Understanding of the Conversion–Alloying Mechanism in Li-Ion Battery Anodes | Electrochemical Society Meeting Abstracts 244 | Heesoo Park Adri van Duin Alexey Koposov | 2023/12/22 |
Atomistic simulations of double layer graphene structure and its reactivity | APS March Meeting Abstracts | Malgorzata Kowalik Nadire Nayir Saiphaneendra Bachu Swarit Dwivedi Nasim Alem | 2023 |
Correction: Self-limiting stoichiometry in SnSe thin films | Nanoscale | Jonathan R Chin Marshall B Frye Derrick Shao-Heng Liu Maria Hilse Ian C Graham | 2023 |
Co-Authors
