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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

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

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

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

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

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

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, vibrational, and electronic properties of BaReH 9 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

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

Structure and Thermochemistry of Perrhenate Sodalite and Mixed Guest Perrhenate/Pertechnetate Sodalite

Journal Article published 17 Jan 2017 in Environmental Science & Technology volume 51 issue 2 on pages 997 to 1006

Research funded by Biological and Environmental Research (DE-AC05-00OR22725, DE-SC0005271) | Basic Energy Sciences (DE-AC02-05CH11231, DE-AC02-06CH11357, DE-AC02-76SF00515, DE-AC02-98CH10886, DE-AC05-00OR22725) | Office of Environmental Management

Authors: Eric M. Pierce, Kristina Lilova, David M. Missimer, Wayne W. Lukens, Lili Wu, Jeffrey Fitts, Claudia Rawn, Ashfia Huq, Donovan N. Leonard, Jeremy R. Eskelsen, Brian F. Woodfield, Carol M. Jantzen, Alexandra Navrotsky

Xclaim: A graphical interface for the calculation of core-hole spectroscopies

Journal Article published Jul 2015 in Journal of Electron Spectroscopy and Related Phenomena volume 202 on pages 81 to 88

Research funded by Basic Energy Sciences (DE-FG02-03ER46097, DE-AC02-06CH11357) | Computational Materials Science Network (CMSCN) (DE-FG02-08ER46540, DE-SC0007091) | Northern Illinois University

Authors: Javier Fernández-Rodríguez, Brian Toby, Michel van Veenendaal

Origin of strong dispersion in Hubbard insulators

Journal Article published 10 Aug 2015 in Physical Review B volume 92 issue 7

Research funded by U.S. Department of Energy (DE-AC02-06CH11357, DE-AC02-05CH11231) | Basic Energy Sciences (DE-AC02-76SF00515, DE-FG02-03ER46097) | Narodowe Centrum Nauki (2012/04/A/ST3/00331)

Authors: Y. Wang, K. Wohlfeld, B. Moritz, C. J. Jia, M. van Veenendaal, K. Wu, C.-C. Chen, T. P. Devereaux

Phonon anharmonicity and negative thermal expansion in SnSe

Journal Article published 9 Aug 2016 in Physical Review B volume 94 issue 5

Research funded by U.S. Department of Energy (DE-AC02-05CH11231, DE-SC0001299, DE-AC02-06CH11357, DE-AC05- 00OR22725) | Office of Science | Basic Energy Sciences

Authors: Dipanshu Bansal, Jiawang Hong, Chen W. Li, Andrew F. May, Wallace Porter, Michael Y. Hu, Douglas L. Abernathy, Olivier Delaire

Photoinduced ultrafast charge-order melting: Charge-order inversion and nonthermal effects

Journal Article published 1 Sep 2016 in Physical Review B volume 94 issue 11

Research funded by U.S. Department of Energy | Basic Energy Sciences (DE-FG02-03ER46097, DE-FG02-08ER46540, DE-SC0007091, DE-AC02-06CH11357) | Argonne National Laboratory

Authors: Michel van Veenendaal

Polaron Mobility and Disordering of the Sodium Sublattice in Triphylite-NaxFePO4

Journal Article published 10 May 2016 in Chemistry of Materials volume 28 issue 9 on pages 3051 to 3059

Research funded by Basic Energy Sciences (DE-FG02-99ER45775, DE-SG0001057) | Office of Science (DE-AC02-06CH11357) | National Nuclear Security Administration (DE-NA0001974)

Authors: S. J. Tracy, L. Mauger, H. L. Smith, H. J. Tan, J. E. Herriman, Yuming Xiao, B. Fultz

Synergistic Amination of Graphene: Molecular Dynamics and Thermodynamics

Journal Article published 5 Nov 2015 in The Journal of Physical Chemistry Letters volume 6 issue 21 on pages 4397 to 4403

Research funded by Coordenação de Aperfeiçoamento de Pessoal de Nível Superior | Basic Energy Sciences (DE-SC0014429)

Authors: Vitaly V. Chaban, Oleg V. Prezhdo

Alloying Tungsten Carbide Nanoparticles with Tantalum: Impact on Electrochemical Oxidation Resistance and Hydrogen Evolution Activity

Journal Article published 18 Jun 2015 in The Journal of Physical Chemistry C volume 119 issue 24 on pages 13691 to 13699

Research funded by Division of Graduate Education (1122374) | Basic Energy Sciences (DE-FG02-12ER16352) | Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

Authors: Sean T. Hunt, Tathiana Midori Kokumai, Daniela Zanchet, Yuriy Román-Leshkov

Nature of Activated Manganese Oxide for Oxygen Evolution

Journal Article published 2 Dec 2015 in Journal of the American Chemical Society volume 137 issue 47 on pages 14887 to 14904

Research funded by Basic Energy Sciences (DE-AC02-98CH10886, DE-AC36-086028308, DE-SC0001085, DE-SC0009565)

Authors: Michael Huynh, Chenyang Shi, Simon J. L. Billinge, Daniel G. Nocera

Membrane-Free Battery for Harvesting Low-Grade Thermal Energy

Journal Article published 12 Nov 2014 in Nano Letters volume 14 issue 11 on pages 6578 to 6583

Research funded by Basic Energy Sciences (DE-AC02-76SF00515, DE-EE0005806, DE-FG02-09ER46577, DE-SC0001299) | National Research Foundation of Korea (2012038593) | Air Force Office of Scientific Research

Authors: Yuan Yang, James Loomis, Hadi Ghasemi, Seok Woo Lee, Yi Jenny Wang, Yi Cui, Gang Chen