LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

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Items 501–600 of 1,011

1. Structural and Dynamical Properties of H2O and D2O under Confinement
   Chenxing Liang, Archith Rayabharam, Narayana R. Aluru · 2023 · The Journal of Physical Chemistry B
2. Chemistry of zipping reactions in mesoporous carbon consisting of minimally stacked graphene layers
   Tian Xia, Takeharu Yoshii, Keita Nomura, Keigo Wakabayashi, Zheng‐Ze Pan, Takafumi Ishii, Hideki Tanaka, Takashi Mashio, Jin Miyawaki, Toshiya Otomo et al. · 2023 · Chemical Science
3. Insights into factors that affect non-Arrhenius migration of a simulated incoherent Σ3 grain boundary
   Akarsh Verma, Oliver K. Johnson, Gregory B. Thompson, Ian Chesser, Shigenobu Ogata, Eric R. Homer · 2023 · Acta Materialia
4. Computational Chemistry as Applied in Environmental Research: Opportunities and Challenges
   Christian Sandoval‐Pauker, Sheng Yin, Alexandria Castillo, Neidy Ocuane, Diego Puerto-Diaz, D. Villagrán · 2023 · ACS ES&T Engineering
5. Understanding the Anomalous Diffusion of Water in Aqueous Electrolytes Using Machine Learned Potentials
   Nikhil V. S. Avula, Michael Lawrence Klein, Sundaram Balasubramanian · 2023 · The Journal of Physical Chemistry Letters
6. Recent progress in the JARVIS infrastructure for next-generation data-driven materials design
   Daniel Wines, Ramya L. Gurunathan, Kevin F. Garrity, Brian DeCost, Adam J. Biacchi, Francesca Tavazza, Kamal Kumar Choudhary · 2023 · Applied Physics Reviews
7. Flow regime transition of multicomponent oil in shale nanopores
   Zheng Li, Xiaoguang Wang, Jianlong Kou, Hai Xia Sun, Yonghui Li, Liang Zheng, Jun Ping Yao · 2023 · Fuel
8. New insights into the hydrothermal carbonization process of sewage sludge: A reactive molecular dynamics study
   Do Tuong Ha, Khanh‐Quang Tran, Thuat Thanh Trinh · 2023 · Fuel
9. Multisource Energy Harvester on Textile and Plants for Clean Energy Generation from Wind and Rainwater Droplets
   Guanbo Min, Gaurav Khandelwal, Abhishek Singh Dahiya, Shashank Mishra, Wei Tang, Ravinder Dahiya · 2024 · ACS Sustainable Chemistry & Engineering
10. Study on the atomic removal behavior and damage formation mechanism of nano cutting copper–nickel alloy with diamond tool
    Yan Gang He, Zikai Gao, Meiling Tang, Xingjun Gao, Lin Fan, Jingting Sun · 2024 · Modelling and Simulation in Materials Science and Engineering
11. Impact of Atomic Defects on Ceria Surfaces on Chemical Mechanical Polishing of Silica Glass Surfaces
    Mirko Di Biase, Luca Brugnoli, Katsuaki Miyatani, Masatoshi Akaji, Takumi Yoshida, Shingo Urata, Alfonso Pedone · 2024 · Langmuir
12. Layer-by-layer phase transformation in Ti3O5 revealed by machine-learning molecular dynamics simulations
    Mingfeng Liu, Jian-Tao Wang, Junwei Hu, Peitao Liu, Haiyang Niu, Xuexi Yan, Jiangxu Li, Haile Yan, Bo Yang, Yan Sun et al. · 2024 · Nature Communications
13. Predicting the Glass Transition Temperature of Biopolymers via High-Throughput Molecular Dynamics Simulations and Machine Learning
    Didac Martí, Rémi Pétuya, Emanuele Bosoni, Anne‐Claude Callier‐Dublanchet, Stephan Mohr, Fabien Léonforte · 2024 · ACS Applied Polymer Materials
14. Anomalous Interlayer Exciton Diffusion in WS 2 /WSe 2 Moiré Heterostructure
    Antonio Rossi, Jonas Zipfel, Indrajit Maity, Monica Lorenzon, Medha Dandu, Elyse Barré, Luca Francaviglia, Emma C. Regan, Zuocheng Zhang, Jacob H. Nie et al. · 2024 · ACS Nano
15. On exploiting nonparametric kernel-based probabilistic machine learning over the large compositional space of high entropy alloys for optimal nanoscale ballistics
    Kritesh Kumar Gupta, S. Barman, S. Dey, Susmita Naskar, Tanmoy Mukhopadhyay · 2024 · Scientific Reports
16. Hydrogen effects on the deformation and slip localization in a single crystal austenitic stainless steel
    Fernando D. León-Cázares, Xiaowang Zhou, Brian Kagay, Joshua D. Sugar, Coleman N. Alleman, Joseph Ronevich, Christopher W. San Marchi · 2024 · International Journal of Plasticity
17. How Thick is the Air–Water Interface?─A Direct Experimental Measurement of the Decay Length of the Interfacial Structural Anisotropy
    Alexander P. Fellows, Álvaro Díaz Duque, Vasileios Balos, Louis Lehmann, Roland R. Netz, Martin Wolf, Martin Thämer · 2024 · Langmuir
18. E(n)-Equivariant cartesian tensor message passing interatomic potential
    Junjie Wang, Yong Wang, Haoting Zhang, Ziyang Yang, Zhixin Liang, Jiuyang Shi, Hui‐Tian Wang, Dingyu Xing, Jian Sun · 2024 · Nature Communications
19. Programming Hydrogen Bonds for Reversible Elastic‐Plastic Phase Transition in a Conductive Stretchable Hydrogel Actuator with Rapid Ultra‐High‐Density Energy Conversion and Multiple Sensory Properties
    Ping Guo, Zhaoxin Zhang, Chengnan Qian, Ruofei Wang, Lin Cheng, Ye Tian, Huaping Wu, Shuze Zhu, Aiping Liu · 2024 · Advanced Materials
20. Quantum-accurate machine learning potentials for metal-organic frameworks using temperature driven active learning
    Abhishek Sharma, Stefano Sanvito · 2024 · npj Computational Materials
21. ArcaNN: automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
    Rolf David, Miguel de la Puente, Axel Gomez, Olaia Anton, Guillaume Stirnemann, Damien Laage · 2024 · Digital Discovery
22. Predicting Mechanical and Thermal Properties of High‐Entropy Ceramics via Transferable Machine‐Learning‐Potential‐Based Molecular Dynamics
    Yiwen Liu, Hong Meng, Zijie Zhu, Hulei Yu, Lei Zhuang, Yanhui Chu · 2024 · Advanced Functional Materials
23. Interaction mechanisms of coal macerals during pyrolysis: Insights from TG and Py-GC/MS experiments combined with ReaxFF MD simulations
    Yufan Wei, Ying Wu, Zhenyi Du, Xin Zhang, Jun Min Xu, Kai Xu, Long Jiang, Yi Wang, Sheng Su, Song Hu et al. · 2024 · Chemical Engineering Journal
24. Chromatin conformation, gene transcription, and nucleosome remodeling as an emergent system
    Luay Matthew Almassalha, Marcelo A. Carignano, Emily M. Pujadas-Liwag, Wing Shun Li, Ruyi Gong, Nicolas Acosta, Cody L. Dunton, Paola Carrillo Gonzalez, Lucas M. Carter, Rivaan Kakkaramadam et al. · 2025 · Science Advances
25. Catalytic Mechanism of Nanocrystalline and Amorphous Matrix in Fe‐Based Microwires for Advanced Oxidation
    Yonghui Wang, Bo Li, Yi‐Fan Cui, Yan Du, Zhen‐Wen Yu, Lunyong Zhang, Zhiliang Ning, Xun Sun, Jian‐Hua Li, Xiaobin Tang et al. · 2025 · Advanced Functional Materials
26. Revealing the roles of the solid–electrolyte interphase in designing stable, fast-charging, low-temperature Li-ion batteries
    Lei Tao, Han-Rui Zhang, Sameep Rajubhai Shah, Xi-Xian Yang, Jian-Wei Lai, Yanjun Guo, Joshua A. Russell, Dawei Xia, Jungki Min, Wei-Bo Huang et al. · 2025 · Proceedings of the National Academy of Sciences of the United States of America
27. Mechanism of Potential-Dependent CO2 Reduction and H2 Evolution during Electrocatalytic CO2 Process
    Zhanzhao Fu, Chunyao Fang, Sihang Liu, Ang Cao, Jianhua Yan · 2025 · ACS Catalysis
28. Human Learning for Molecular Simulations: The Collective Variables Dashboard in VMD.
    Jérôme Hénin, Laura J. S. Lopes, G. Fiorin · 2021 · Journal of Chemical Theory and Computation
29. Effect of sorption-induced deformation on methane flow in kerogen slit pores
    Jian Kang Wu, Pengyu Huang, Federico Maggi, Luming Shen · 2022 · Fuel
30. Electro-osmotic Drag and Thermodynamic Properties of Water in Hydrated Nafion Membranes from Molecular Dynamics
    Ahmadreza Rahbari, Remco Hartkamp, Othonas A. Moultos, Albert Bos, Leo J. P. van den Broeke, Mahinder Ramdin, David Dubbeldam, Alexey V. Lyulin, Thijs J. H. Vlugt · 2022 · The Journal of Physical Chemistry C
31. A fluorescent multi-domain protein reveals the unfolding mechanism of Hsp70
    Satyam Tiwari, Bruno Fauvet, Salvatore Assenza, Paolo De Los Rios, Pierre Goloubinoff · 2022 · Nature Chemical Biology
32. Effect of hydrogen on plasticity of α -Fe: A multi-scale assessment
    Pranav Kumar, Mohit M. Ludhwani, Sambit Kumar Das, Vikram Gavini, Anand K. Kanjarla, I. Adlakha · 2023 · International Journal of Plasticity
33. An Updated Review on Developing Small Molecule Kinase Inhibitors Using Computer-Aided Drug Design Approaches
    Linwei Li, Song‐Tao Liu, Wang Bi, Fei Liu, Shuhua Xu, Pirui Li, Yu Chen · 2023 · International Journal of Molecular Sciences
34. Unraveling pyrolysis mechanisms of lignin dimer model compounds: Neural network-based molecular dynamics simulation investigations
    Zhe Shang, Hui Li · 2023 · Fuel
35. Structure, Dynamics, and Hydrogen Transport in Amorphous Polymers: An Analysis of the Interplay between Free Volume Element Distribution and Local Segmental Dynamics from Molecular Dynamics Simulations
    Mohammed Al Otmi, Frank T. Willmore, Janani Sampath · 2023 · Macromolecules
36. Water-CO2 wettability on sandstone surface with asphaltene adsorption: Molecular dynamics simulation
    Can Huang, Leng Tian, Jiaxin Wang, Lili Jiang, Kaiqiang Zhang · 2023 · Fuel
37. Solute influence in transitions from non-Arrhenius to stick-slip Arrhenius grain boundary migration
    Akarsh Verma, Oliver K. Johnson, Gregory B. Thompson, Shigenobu Ogata, Eric R. Homer · 2023 · Acta Materialia
38. Impact of crystalline orientation on Cu–Cu solid-state bonding behavior by molecular dynamics simulations
    Hiroaki Tatsumi, Chengheng Robert Kao, Hiroshi Nishikawa · 2023 · Scientific Reports
39. Accurate and Transferable Machine Learning Potential for Molecular Dynamics Simulation of Sodium Silicate Glasses
    Marco Bertani, Thibault Charpentier, Francesco Faglioni, Alfonso Pedone · 2024 · Journal of Chemical Theory and Computation
40. AI-assisted inverse design of sequence-ordered high intrinsic thermal conductivity polymers
    Xiang Yi Huang, Chenxiao Zhao, Hong Wang, Shenghong Ju · 2024 · Materials Today Physics
41. Compression Eliminates Charge Traps by Stabilizing Perovskite Grain Boundary Structures: An Ab Initio Analysis with Machine Learning Force Field
    Dongyu Liu, Yifan Wu, Mikhail R. Samatov, Andrey S. Vasenko, Evgueni V. Chulkov, Oleg V. Prezhdo · 2024 · Chemistry of Materials
42. Advancing DBD Plasma Chemistry: Insights into Reactive Nitrogen Species such as NO2, N2O5, and N2O Optimization and Species Reactivity through Experiments and MD Simulations
    Masoom Shaban, Nina Merkert, Adri C. T. van Duin, Diana M. van Duin, Alfred P. Weber · 2024 · Environmental Science & Technology
43. Accelerating water dissociation to achieve ampere-level hydrogen peroxide electrosynthesis in brine and seawater
    Jiahuan Nie, Qiao Jiang, Zhiyuan Sang, Min Zheng, Zhenxin Li, Wei Liu, De’an Yang, Yao Zheng, Lichang Yin, Feng Hou et al. · 2025 · Nature Communications
44. Nucleosome spacing can fine-tune higher-order chromatin assembly
    Lifeng Chen, Maria Julia Maristany, Stephen E. Farr, Jinyue Luo, Bryan A. Gibson, Lynda K. Doolittle, Jorge R. Espinosa, Jan Huertas, Sy Redding, Rosana Collepardo‐Guevara et al. · 2025 · Nature Communications
45. Graph atomic cluster expansion for foundational machine learning interatomic potentials
    Yury V. Lysogorskiy, Anton S. Bochkarev, Ralf Drautz · 2026 · npj Computational Materials
46. Superstretchable Elastomer from Cross-linked Ring Polymers
    Jiuling Wang, Thomas C. O’Connor, Gary S. Grest, Ting Ge · 2022 · Physical Review Letters
47. Molecular simulation and experimental analysis on co-aging behaviors of SBS modifier and asphalt in SBS-modified asphalt
    Guangji Xu, Yushi Yao, Meng Wu, Yongli Zhao · 2023 · Molecular Simulation
48. Atomistic insights into the inhomogeneous nature of solute segregation to grain boundaries in magnesium
    Risheng Pei, Zhuocheng Xie, Sangbong Yi, Sandra Korte‐Kerzel, Julien Guénolé, Talal Al‐Samman · 2023 · Scripta Materialia
49. Investigating the influence of pull-out speed on the interfacial properties and the pull-out behavior of CNT/polymer nanocomposites
    Reza Yazdanparast, Roham Rafiee · 2023 · Composite Structures
50. Exploring the impact of cooling rates and pressure on fragility and structural transformations in iron monatomic metallic glasses: Insights from molecular dynamics simulations
    Soufiane Assouli, Hicham Jabraoui, Tarik El Hafi, Omar Bajjou, Abdelhadi Kotri, M’hammed Mazroui, Youssef Lachtioui · 2023 · Journal of Non-Crystalline Solids
51. Intercalation Chemistry of the Disordered Rocksalt Li 3 V 2 O 5 Anode from Cluster Expansions and Machine Learning Interatomic Potentials
    Xingyu Guo, Chi Chen, Shyue Ping Ong · 2023 · Chemistry of Materials
52. Molecular dynamics study on the role of hydrogen bonds and interfacial heat transfer between diverse silica surfaces and organic liquids
    Haiyi Sun, Donatas Surblys, Hiroki Matsubara, Taku Ohara · 2023 · International Journal of Heat and Mass Transfer
53. Influence of water penetration on glass fiber-epoxy resin interface under electric field: A DFT and molecular dynamics study
    Jun Xie, Ziqian Liu, Haonan Tian, Zhe Zhou, Qing Xie, Fangcheng Lü, Li Cheng · 2023 · Journal of Molecular Liquids
54. On the low cycle fatigue behaviour of an Al-Zn-Mg-Cu alloy processed via non-isothermal ageing
    Guangyi Guo, Guofu Xu, Yuan Tang, Zhihao Zhao, Zhihao Yi, Haoran Li, Ruohan Wang, Xiaoyan Peng · 2023 · Journal of Material Science and Technology
55. Regulation of chromatin microphase separation by binding of protein complexes
    Omar Adame-Arana, Gaurav Bajpai, Dana Lorber, Talila Volk, Samuel A. Safran · 2023 · eLife
56. Microscopic insight into the shaping of MOFs and its impact on CO2 capture performance
    Supriyo Naskar, Dong Fan, Aziz Ghoufi, Guillaume Maurin · 2023 · Chemical Science
57. OpenABC enables flexible, simplified, and efficient GPU accelerated simulations of biomolecular condensates
    Shu-Ming Liu, Cong Wang, Andrew P. Latham, Xin-Qiang Ding, Bin Zhang · 2023 · bioRxiv
58. Rapid design of top-performing metal-organic frameworks with qualitative representations of building blocks
    Yigitcan Comlek, Thang Duc Pham, Randall Q. Snurr, Wei Chen · 2023 · npj Computational Materials
59. Surface atom migration-involved two-dimensional nucleation and growth of nanotwinned copper in DC electrodeposition
    Peixin Chen, Wei Shen, Zhiqin Chen, Chongyang Li, Silin Han, Yunwen Wu, Tao Hang, Ming Li · 2023 · Acta Materialia
60. Efficient Molecular Dynamics Simulations of Deep Eutectic Solvents with First-Principles Accuracy Using Machine Learning Interatomic Potentials
    Omid Shayestehpour, Stefan Zahn · 2023 · Journal of Chemical Theory and Computation
61. Underlying mechanisms of enhanced plasticity in Ti/Al laminates at elevated temperatures: A molecular dynamics study
    Xiaochong Lü, Hao Ran, Qian Cheng, Fengjiao Guo, Chongxiang Huang · 2023 · Journal of Materials Research and Technology
62. Unlocking the mysterious polytypic features within vaterite CaCO3
    Xingyuan San, Junwei Hu, Mingyi Chen, Haiyang Niu, Paul J. M. Smeets, Christos D. Malliakas, Jie Deng, Kunmo Koo, Roberto dos Reis, Vinayak P. Dravid et al. · 2023 · Nature Communications
63. A complex network of interdomain interactions underlies the conformational ensemble of monomeric TDP ‐43 and modulates its phase behavior
    Priyesh Mohanty, Azamat Rizuan, Young C. Kim, Nicolas Lux Fawzi, Jeetain Mittal · 2023 · Protein Science
64. Exploring the Chemical Space of Metal–Organic Frameworks with rht Topology for High Capacity Hydrogen Storage
    K. Liu, Zhijie Chen, Timur İslamoğlu, Seung-Joon Lee, Haoyuan Chen, Taner Yildirim, Omar K. Farha, Randall Q. Snurr · 2024 · The Journal of Physical Chemistry C
65. High-throughput composition screening of high-entropy rare-earth monosilicates for superior CMAS corrosion resistance up to 1873 K
    Peng Wei, Yiwen Liu, Yang Liu, Lei Zhuang, Hulei Yu, Yanhui Chu · 2024 · Corrosion Science
66. A strategy for enhancing interfacial thermal transport in Ga2O3-diamond composite structure by introducing an AlN interlayer
    Lin Gu, Yuan Li, Yi Shen, Ruo-Yun Yang, Hong-Ping Ma, Fang yuan Sun, Yuanhui Zuo, Zhuorui Tang, Qilong Yuan, Nan Jiang et al. · 2024 · Nano Energy
67. Benchmarking residue-resolution protein coarse-grained models for simulations of biomolecular condensates
    Alejandro Feito, Ignacio Sanchez‐Burgos, Ignacio Tejero, Eduardo Sanz, Antonio Rey, Rosana Collepardo‐Guevara, Andrés R. Tejedor, Jorge R. Espinosa · 2025 · PLoS Computational Biology
68. Methods for Theoretical Treatment of Local Fields in Proteins and Enzymes
    Mark E. Eberhart, Anastassia N. Alexandrova, Pujan Ajmera, Daniel Bím, Shobhit S. Chaturvedi, Santiago Vargas, Timothy R. Wilson · 2025 · Chemical Reviews
69. Dynamic nanodomains dictate macroscopic properties in lead halide perovskites
    Miloš Dubajić, James Richmond Neilson, Johan Klarbring, Xia Liang, Stephanie A. Bird, K. C. Rule, Josie E. Auckett, Thomas A. Selby, Ganbaatar Tumen‐Ulzii, Yang Lu et al. · 2025 · Nature Nanotechnology
70. Artificial intelligence in materials science and engineering: Current landscape, key challenges, and future trajectories
    Iman Peivaste, Salim Belouettar, Francesco Mercuri, Nicholas Fantuzzi, Hamidreza Dehghani, Razie Izadi, Halliru Ibrahim, Jakub Lengiewicz, Mael Belouettar-Mathis, Kouider Bendine et al. · 2025 · Composite Structures
71. PYSED: A tool for extracting kinetic-energy-weighted phonon dispersion and lifetime from molecular dynamics simulations
    Ting Liang, Wenwu Jiang, Ke Wei Xu, Hekai Bu, Zheyong Fan, Wengen Ouyang, Jianbin Xu · 2025 · Journal of Applied Physics
72. Interfacial characteristics and their impact on the indentation behavior of CuTa/CuTa amorphous/amorphous nanolaminates
    Dinh-Quan Doan · 2022 · International Journal of Mechanical Sciences
73. Symmetry Breaking and Anomalous Conductivity in a Double-Moiré Superlattice
    Yuhao Li, Minmin Xue, Hua Fan, Cun‐Fa Gao, Yan Shi, Yang Liu, Kenji Watanabe, Takashi Tanguchi, Yüe Zhao, Fengcheng Wu et al. · 2022 · Nano Letters
74. ReaxFF simulations on the combustion of Al and n-butanol nanofluid
    Yu-Xiao Cheng, Ying Zhao, Fengqi Zhao, Siyu Xu, Xue‐Hai Ju, Caichao Ye · 2022 · Fuel
75. Predicting Structural Properties of Pure Silica Zeolites Using Deep Neural Network Potentials
    Sours, Tyler G., Kulkarni, Ambarish R. · 2023 · The Journal of Physical Chemistry C
76. Strain driven anomalous anisotropic enhancement in the thermoelectric performance of monolayer MoS2
    Saumen Chaudhuri, Amrita Bhattacharya, A. K. Das, Gour Prasad Das, Bhupendra Nath Dev · 2023 · Applied Surface Science
77. Poly(A)-binding protein is an ataxin-2 chaperone that regulates biomolecular condensates
    Steven Boeynaems, Yanniv Dorone, Yanrong Zhuang, Victoria Shabardina, Guozhong Huang, Anca Marian, Garam Kım, Anushka Sanyal, Nesli-Ece Şen, Daniel Griffith et al. · 2023 · Molecular Cell
78. Pyrolysis Mechanism of Wheat Straw Based on ReaxFF Molecular Dynamics Simulations
    Zhiwei Liu, Xiaoke Ku, Hanhui Jin · 2022 · ACS Omega
79. Deposition of Horizontally Stacked Zn Crystals on Single Layer 1T‐VSe2 for Dendrite‐Free Zn Metal Anodes
    Yuyin Li, Hoilun Wong, Jun Wang, Weiliang Peng, Yidi Shen, Mengyang Xu, Qi An, Jang‐Kyo Kim, Bin Yuan, William A. Goddard et al. · 2022 · Advanced Energy Materials
80. Atomistic measurement and modeling of intrinsic fracture toughness of two-dimensional materials
    Xu Zhang, Hoang T. Nguyen, Xiang Zhang, Pulickel Madhavapanicker Ajayan, Jianguo Wen, Horacio Dante Espinosa · 2022 · Proceedings of the National Academy of Sciences
81. Stochastic Resetting for Enhanced Sampling
    Ofir Blumer, Shlomi Reuveni, Barak Hirshberg · 2022 · The Journal of Physical Chemistry Letters
82. Unravelling the dissolution dynamics of silicate minerals by deep learning molecular dynamics simulation: A case of dicalcium silicate
    Yunjian Li, Hui Pan, Zongjin Li · 2023 · Cement and Concrete Research
83. Universality of grain boundary phases in fcc metals: Case study on high-angle [111] symmetric tilt grain boundaries
    Tobias Brink, Lena Langenohl, Hanna Bishara, Gerhard Dehm · 2023 · Physical review. B./Physical review. B
84. A first-principles machine-learning force field for heterogeneous ice nucleation on microcline feldspar
    Pablo M. Piaggi, Annabella Selloni, Athanassios Z. Panagiotopoulos, Roberto Car, Pablo G. Debenedetti · 2023 · Faraday Discussions
85. Data Driven Discovery of MOFs for Hydrogen Gas Adsorption
    Samrendra Kumar Singh, Abhishek T. Sose, Fangxi Wang, Karteek K. Bejagam, Sanket A. Deshmukh · 2023 · Journal of Chemical Theory and Computation
86. Coarse-Grained Many-Body Potentials of Ligand-Stabilized Nanoparticles from Machine-Learned Mean Forces
    Giuliana Giunta, Gerardo Campos-Villalobos, Marjolein Dijkstra · 2023 · ACS Nano
87. Oxidation-induced superelasticity in metallic glass nanotubes
    Fucheng Li, Zhibo Zhang, Huanrong Liu, Wenqing Zhu, Tianyu Wang, Minhyuk Park, Jingyang Zhang, Niklas Bönninghoff, Xiaobin Feng, Hongti Zhang et al. · 2023 · Nature Materials
88. Thermodynamics of Water and Ice from a Fast and Scalable First-Principles Neuroevolution Potential
    Zekun Chen, Margaret L. Berrens, Kam-Tung Chan, Zheyong Fan, Davide Donadio · 2023 · Journal of Chemical & Engineering Data
89. Electrical percolation networks of MWCNT/Graphene/Polyaniline nanocomposites with enhanced electromagnetic interference shielding efficiency
    Zhixiang Xie, Huaiyu Chen, Mingyu Xie, Duoduo Zhang, Hongchao Zhao, Wenduo Chen · 2024 · Applied Surface Science
90. The effect of temperature on the mechanisms of Cu nanoparticle sintering: A molecular dynamic study
    Ziqi Wang, Zixian Song, Wei Luo, Tengfei Shang, Zihao Liu, Jingyi Yuan, Xue Fan, Yiying Zhu · 2024 · Powder Technology
91. Effect of reaction media on hydrogenolysis of polyethylene plastic waste: Polymer-surface interactions in small alkane/polymer blends
    Mehdi Zare, Pavel A. Kots, Zachary R. Hinton, Thomas H. III Epps, LaShanda T. J. Korley, Stavros Caratzoulas, Dionisios G. Vlachos · 2024 · Applied Catalysis B: Environmental
92. Study of the mechanism of the strength-ductility synergy of α-Ti at cryogenic temperature via experiment and atomistic simulation
    Heng Yang, Heng Li, Hong Qiang Sun, Haipeng Wang, M.W. Fu · 2024 · International Journal of Plasticity
93. Dipole Moment Influences the Reversibility and Corrosion of Lithium Metal Anodes
    Pengcheng Li, Zhiqing Zhang, Zi‐Wei Zhao, Jingqiao Li, Zhixiao Xu, Hao Zhang, Ge Li · 2024 · Advanced Materials
94. Formation of solid electrolyte interphase in Li-ion batteries: Insights from temperature-accelerated ReaxFF molecular dynamics
    Jingqi Gao, Geng Wang, Kai H. Luo · 2024 · Applied Energy
95. Transferability and Accuracy of Ionic Liquid Simulations with Equivariant Machine Learning Interatomic Potentials
    Zachary A. H. Goodwin, Malia B. Wenny, Julia H. Yang, Andrea Cepellotti, Jingxuan Ding, Kyle Bystrom, Blake Duschatko, Anders Johansson, Lixin Sun, Simon Batzner et al. · 2024 · The Journal of Physical Chemistry Letters
96. Learning dislocation dynamics mobility laws from large-scale MD simulations
    Nicolas Bertin, Vasily V. Bulatov, Fei Zhou · 2024 · npj Computational Materials
97. Molecular dynamics study on the ductile-to-brittle transition in W-Re alloy systems
    Pan-dong Lin, Jun-feng Nie, Shu-gang Cui, Yu‐peng Lu · 2024 · Acta Materialia
98. Probing the surface/subsurface damage mechanism of laser assisted single-grain scratching of 4H-SiC based on molecular dynamics
    Jiemeng Cai, Xiaoguang Guo, Desheng Gao · 2025 · Applied Surface Science
99. Controlled and orthogonal partitioning of large particles into biomolecular condensates
    Fleurie M. Kelley, Anas Ani, Emily G Pinlac, Bridget Linders, Bruna Favetta, Mayur Barai, Yuchen Ma, Arjun Singh, Gregory L. Dignon, Yuwei Gu et al. · 2025 · Nature Communications
100. Interfacial engineering for improving thermal conductivities of BNNS/PNF nanocomposite paper with superior electrical insulation and mechanical properties
     Mingshun Jia, Lin Tang, Yuhan Lin, Xiaoxi Zeng, Kunpeng Ruan, Mukun Li, Yongqiang Guo, Mukun He, Yusheng Tang, Junwei Gu · 2025 · Journal of Material Science and Technology