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The effects of framework dynamics on the behavior of water adsorbed in the [Zn(l-L)(Cl)] and Co-MOF-74 metal–organic frameworks

Journal Article published 2016 in Physical Chemistry Chemical Physics volume 18 issue 11 on pages 8196 to 8204

Research funded by Division of Materials Research (DMR-1305101) | Division of Advanced Cyberinfrastructure (ACI-1053575) | Basic Energy Sciences (DE-AC02-05CH11231, DE-FG02-13ER16387)

Authors: Zachary L. Terranova, Francesco Paesani

Linking 1D evolutionary to 3D hydrodynamical simulations of massive stars

Journal Article published 1 Mar 2016 in Physica Scripta volume 91 issue 3 on page 034006

Research funded by BIS National E-infrastructure (ST/K00042X/1) | World Premier International Research Center Initiative | European Research Council (ERC-AdG No. 341157-COCO2CASA, EU-FP7-ERC-2012-St Grant 306901) | Science and Technology Facilities Council (ST/H008519/1, ST/K00087X/1) | Division of Astronomical Sciences (1107445) | Division of Advanced Cyberinfrastructure (OCI-1053575) | Durham University | STFC DiRAC Operations (ST/K003267/1)

Authors: A Cristini, C Meakin, R Hirschi, D Arnett, C Georgy, M Viallet

Overview of Turbulent Inflow Boundary Conditions for Large-Eddy Simulations

Journal Article published Apr 2018 in AIAA Journal volume 56 issue 4 on pages 1317 to 1334

Research funded by Division of Advanced Cyberinfrastructure (ACI-0904675)

Authors: Nitin S. Dhamankar, Gregory A. Blaisdell, Anastasios S. Lyrintzis

Effects of Halogen and Hydrogen Bonding on the Electronics of a Conjugated Rotor

Journal Article published 4 May 2018 in The Journal of Organic Chemistry volume 83 issue 11 on pages 6142 to 6150

Research funded by Division of Chemistry (CHE 1606558, CHE 1606556, CHE 1039925, CHE 0520704, CHE 0957080) | Division of Advanced Cyberinfrastructure (ACI 1548562) | Division of Chemical, Bioengineering, Environmental, and Transport Systems (CBET 0958711)

Authors: Zachary R. Kehoe, Garrett R. Woller, Erin D. Speetzen, James B. Lawrence, Eric Bosch, Nathan P. Bowling

Hydrogen doping in HfO2 resistance change random access memory

Journal Article published 25 Jan 2016 in Applied Physics Letters volume 108 issue 4 on page 043501

Research funded by Division of Advanced Cyberinfrastructure (ACI-1053575)

Authors: D. Duncan, B. Magyari-Köpe, Y. Nishi

Explicit screening full band quantum transport model for semiconductor nanodevices

Journal Article published 28 Jun 2018 in Journal of Applied Physics volume 123 issue 24 on page 244501

Research funded by Semiconductor Research Corporation (GRC 2653.001) | Division of Emerging Frontiers in Research and Innovation (EFRI 1433510) | Division of Advanced Cyberinfrastructure (ACI 1238993)

Authors: Yuanchen Chu, Prasad Sarangapani, James Charles, Gerhard Klimeck, Tillmann Kubis

The Landlab OverlandFlow component: a Python library for computing shallow-water flow across watersheds

Journal Article published 8 Nov 2016 in Geoscientific Model Development Discussions on pages 1 to 34

Research funded by Division of Advanced Cyberinfrastructure (ACI-1147519, ACI-1450338, ACI-1148305, ACI-1450412, ACI-1147454, ACI-1450409, ACI-1147519, ACI-1450338, ACI-1148305, ACI-1450412, ACI-1147454, ACI-1450409)

Authors: Jordan M. Adams, Nicole M. Gasparini, Daniel E. J. Hobley, Gregory E. Tucker, Eric W. H. Hutton, Sai S. Nudurupati, Erkan Istanbulluoglu

Occupied-Orbital Fast Multipole Method for Efficient Exact Exchange Evaluation

Journal Article published 25 Jan 2018 in Journal of Chemical Theory and Computation volume 14 issue 3 on pages 1228 to 1234

Research funded by Division of Chemistry (CHE-1351598) | Division of Advanced Cyberinfrastructure (ACI-1550481)

Authors: Hai-Anh Le, Toru Shiozaki

Concurrent atomistic-continuum simulations of uniaxial compression of gold nano/submicropillars

Journal Article published 3 Sep 2018 in Philosophical Magazine Letters on pages 1 to 10

Research funded by Division of Materials Research (DMR-1121053) | Division of Advanced Cyberinfrastructure (ACI-1053575)

Authors: Shuozhi Xu, Marat I. Latypov, Yanqing Su

“Balancing” the Block Davidson–Liu Algorithm

Journal Article published 9 Jun 2016 in Journal of Chemical Theory and Computation volume 12 issue 7 on pages 3003 to 3007

Research funded by Office of Naval Research (N00014-14-1-0590) | Division of Advanced Cyberinfrastructure (ACI-1450179) | Martin and Michele Cohen Fund for Science

Authors: Robert M. Parrish, Edward G. Hohenstein, Todd J. Martínez