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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

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, 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

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

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

High pressure elasticity and thermal properties of depleted uranium

Journal Article published 28 Apr 2016 in Journal of Applied Physics volume 119 issue 16 on page 165904

Research funded by U.S. Department of Energy (DE-AC02-06CH11357, DE-AC52-06NA25396, DE-NA0001974, Seaborg Fellow Program) | Basic Energy Sciences (DE-FG02-99ER45775)

Authors: M. K. Jacobsen, N. Velisavljevic

CO2induced phase transitions in diamine-appended metal–organic frameworks

Journal Article published 2015 in Chem. Sci. volume 6 issue 9 on pages 5177 to 5185

Research funded by Advanced Scientific Computing Research (DE-AC02-05CH11231) | Basic Energy Sciences (DE-AC02-05CH11231, DE-FG02-84712ER16362, DE-SC0001015)

Authors: Bess Vlaisavljevich, Samuel O. Odoh, Sondre K. Schnell, Allison L. Dzubak, Kyuho Lee, Nora Planas, Jeffrey B. Neaton, Laura Gagliardi, Berend Smit

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