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Buckybomb: Reactive Molecular Dynamics Simulation

Journal Article published 5 Mar 2015 in The Journal of Physical Chemistry Letters volume 6 issue 5 on pages 913 to 917

Research funded by Basic Energy Sciences (DE-SC0006527) | Conselho Nacional de Desenvolvimento Científico e Tecnológico | Fundação de Amparo à Pesquisa do Estado de São Paulo | Coordenação de Aperfeiçoamento de Pessoal de Nível Superior | Russian Science Foundation (14-43-00052)

Authors: Vitaly V. Chaban, Eudes Eterno Fileti, Oleg V. Prezhdo

Current progress and future challenges in thermoelectric power generation: From materials to devices

Journal Article published Apr 2015 in Acta Materialia volume 87 on pages 357 to 376

Research funded by Basic Energy Sciences (DE-SC0001299, DE-FG02-09ER46577) | U.S. Department of Energy (DOE DE-SC0010831, DE-FG02-13ER46917, DE-EE0005806)

Authors: Weishu Liu, Qing Jie, Hee Seok Kim, Zhifeng Ren

Morphed graphene nanostructures: Experimental evidence for existence

Journal Article published Jun 2016 in Carbon volume 102 on pages 288 to 296

Research funded by Consejo Nacional de Ciencia y Tecnología (169262, 129207, 148304) | University of Houston | Basic Energy Sciences (DE-AC02-05CH11231) | Comisión de Operación y Fomento de Actividades Académicas, Instituto Politécnico Nacional

Authors: H.A. Calderon, I. Estrada-Guel, F. Alvarez-Ramírez, V.G. Hadjiev, F.C. Robles Hernandez

Hexafluorobenzene under Extreme Conditions

Journal Article published 17 Mar 2016 in The Journal of Physical Chemistry B volume 120 issue 10 on pages 2854 to 2858

Research funded by Basic Energy Sciences (DE-AC02-06CH11357, DE-FG02-99ER45775) | University of Nevada, Las Vegas | U.S. Department of Energy (DE-FC08-01NV14049) | National Nuclear Security Administration (DE-NA0001974, DE-NA0002912)

Authors: Michael Pravica, Daniel Sneed, Yonggang Wang, Quinlan Smith, Melanie White

Homoleptic versus Heteroleptic Formation of Mononuclear Fe(II) Complexes with Tris-Imine Ligands

Journal Article published 2 May 2016 in Inorganic Chemistry volume 55 issue 9 on pages 4110 to 4116

Research funded by European Research Council (258060) | Basic Energy Sciences (DE-AC02-05CH11231) | Ministerio de Economía y Competitividad (CTQ2012-32247, MAT2011-24284) | Ministerio de Educación, Cultura y Deporte | Generalitat de Catalunya | Institució Catalana de Recerca i Estudis Avançats | Gobierno de La Rioja | Gobierno de Navarra | Gobierno de Aragón

Authors: Leoní A. Barrios, Carlos Bartual-Murgui, Eugènia Peyrecave-Lleixà, Boris Le Guennic, Simon J. Teat, Olivier Roubeau, Guillem Aromí

Mott-Kondo insulator behavior in the iron oxychalcogenides

Journal Article published 23 Oct 2015 in Physical Review B volume 92 issue 15

Research funded by Basic Energy Sciences | U.S. Department of Energy (DE-AC02-05CH11231(DE-AC02-06CH11357)) | National Natural Science Foundation of China (11374261, 11204059) | Natural Science Foundation of Zhejiang Province (LQ12A04007) | Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (002/2012) | Conselho Nacional de Desenvolvimento Científico e Tecnológico (307487/2014-8) | Fundação de Amparo à Pesquisa do Estado de Mato Grosso (685524/2010)

Authors: B. Freelon, Yu Hao Liu, Jeng-Lung Chen, L. Craco, M. S. Laad, S. Leoni, Jiaqi Chen, Li Tao, Hangdong Wang, R. Flauca, Z. Yamani, Minghu Fang, Chinglin Chang, J.-H. Guo, Z. Hussain

Structural, vibrational, and electronic properties of BaReH9 under pressure

Journal Article published 28 Oct 2016 in Journal of Physics: Condensed Matter volume 28 issue 50 on page 505701

Research funded by Division of Earth Sciences (EAR01-35554) | National Nuclear Security Administration (DE-NA-00006, DE-NA-0001974) | Office of Science (DE-AC02-06CH11357) | Basic Energy Sciences (DE-FG02-06ER46280, DE-SC0001057, DE-FG02-99ER45775)

Authors: Eugene A Vinitsky, Takaki Muramatsu, Maddury Somayazulu, Wilson K Wanene, Zhenxian Liu, Dhanesh Chandra, Russell J Hemley

Electronic and structural ground state of heavy alkali metals at high pressure

Journal Article published 17 Feb 2015 in Physical Review B volume 91 issue 8

Research funded by Argonne National Laboratory | U.S. Department of Energy | Basic Energy Sciences (DE-AC02-06CH11357, DE-FG02-99ER45775) | National Science Foundation (DMR-1104742) | National Nuclear Security Administration (DE-FC52-08NA28554, DE-NA0001974) | Fundação de Amparo à Pesquisa do Estado de São Paulo (2013/14338-3)

Authors: G. Fabbris, J. Lim, L. S. I. Veiga, D. Haskel, J. S. Schilling

Structural transition and amorphization in compressedα−Sb2O3

Journal Article published 27 May 2015 in Physical Review B volume 91 issue 18

Research funded by Basic Energy Sciences (DE-AC02-76SF00515) | U.S. Department of Energy (DE-SG0001057, DOE-NNSA DE-NA0001974, DOE-BES DE-FG02-99ER45775, DE-AC02-06CH11357, DE-AC02-05CH11231) | Army Research Office (W911NF-09-1-0508) | National Science Foundation (NSF MRI-1126249)

Authors: Zhao Zhao, Qiaoshi Zeng, Haijun Zhang, Shibing Wang, Shigeto Hirai, Zhidan Zeng, Wendy L. Mao

A Pareto Algorithm for Efficient De Novo Design of Multi-functional Molecules

Journal Article published 21 Jul 2016 in Molecular Informatics volume 36 issue 1-2 on page 1600044

Research funded by U.S. Department of Energy | Basic Energy Sciences (DE-FG02-03ER15456, DE-FG02-12ER16362)

Authors: Frits Daeyaert, Micheal W. Deem