Center for Multidimensional Carbon Materials

DFTB+, a software package for efficient approximate density functional theory based atomistic

B. Hourahine, B. Aradi, V. Blum, F. Bonafe, A. Buccheri, C. Camacho, C. Cevallos, M. Y. Deshaye, T. Dumitrica, A. Dominguez, S. Ehlert, M. Elstner, T. van der Heide, J. Hermann, S. Irle, J. J. Kranz, C. Kohler, T. Kowalczyk, T. Kubar, I. S. Lee, V. Lutske [The Journal of Chemical Physics 152, 124101(2020)]

The Electromagnetic Absorption of a Na-Ethylenediamine Graphite Intercalation Compound

Le Quan, Hanyang Zhang, Huijie Wei, Yunqing Li, Sung O Park, Dae Yeon Hwang, Yu Tian, Ming Huang, Chunhui Wang, Meihui Wang, Sang Kyu Kwak, Faxiang Qin, Hua-Xin Peng, Rodney S. Ruoff [ACS Applied Materials % Interfaces 12, 14, 16841-16848(2020)]

Synthesis of Highly Oriented Graphite Films with a Low Wrinkle Density and Near-Millimeter-Scale Lateral Grains

Shahana Chatterjee, Na Yeon Kim, Nicola Maria Pugno, Mandakini Biswal, Benjamin V. Cunning, Min Goo, Sunghwan Jin, Sun Hwa Lee, Zonghoon Lee, Rodney S. Ruoff [Chemistry of Materials, 32, 7, 3134-3143(2020)]

Molecular dynamics simulation of graphene sinking during chemical vapor deposition growth on semi-molten Cu substrate

npj Computational Materials [Ziwei Xu, Guanghui Zhao, Lu Qiu, Xiuyun Zhang, Guanjun Qia, Feng Ding 6, 14(2020)]

Growth of Single-Layer and Multilayer Graphene on Cu/Ni Alloy Substrates

Ming Huang, Rodney S. Ruoff [Accounts of Chemical Research 53, 4, 800-811(2020)]

Computational Investigations of the Effects of N-Heterocyclic Carbene Ligands on the Mechanism, Reactivity, and Regioselectivity of Rh-Catalyzed Hydroborations

Huiling Shao, Yuening Wang, Christopher W Bielawski, Peng Liu [ACS Catalysis 10, 6, 3820-3827(2020)]

Double‐Gyroid Nanostructure Formation by Aggregation‐Induced Atropisomerization and Co‐Assembly of Ionic Liquid‐Crystalline Amphiphiles

Nanami Uemura, Tsubasa Kobayashi, Shintaro Yoshida, Ya-xin Li, Karel Goossens, Xiangbing Zeng, Go Watanabe, Takahiro Ichikawa [Angewandte Chemie International Edition, 59, 22, 8445-8450(2020)]

Observation of spin-polarized Anderson state around charge neutral point in graphene with Fe-clusters

Jungmin Park, Inseon Oh, Mi-Jin Jin, Junhyeon Jo, Daeseong Choe, Hyung Duk Yun, Suk Woo Lee, Zonghoon Lee, Soon-Yong Kwon, Hosub Jinm, Suk Bum Chung, Jung-Woo Yoo [Scientific Reports 10, 4784(2020)]