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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

Molecular dynamics simulation of thermotropic bolaamphiphiles with a swallow-tail lateral chain: formation of cubic network phases

Journal Article published 2017 in Soft Matter volume 13 issue 45 on pages 8542 to 8555

Research funded by Division of Materials Research (1629369) | Division of Advanced Cyberinfrastructure (1053575)

Authors: Yangyang Sun, Poornima Padmanabhan, Mayank Misra, Fernando A. Escobedo

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

Toward High-Throughput Predictive Modeling of Protein Binding/Unbinding Kinetics

Journal Article published 20 May 2016 in Journal of Chemical Information and Modeling volume 56 issue 6 on pages 1164 to 1174

Research funded by U.S. National Library of Medicine (R01 LM011986) | Division of Advanced Cyberinfrastructure (ACI-1126113) | Division of Computer and Network Systems (CNS-0855217, CNS-0958379)

Authors: See Hong Chiu, Lei Xie

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

How wet should be the reaction coordinate for ligand unbinding?

Journal Article published 7 Aug 2016 in The Journal of Chemical Physics volume 145 issue 5 on page 054113

Research funded by National Institute of General Medical Sciences (NIH-GM4330) | Division of Advanced Cyberinfrastructure (TG-MCA08X002)

Authors: Pratyush Tiwary, B. J. Berne

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

Low-to-moderate Reynolds number swirling flow in an annular channel with a rotating end wall

Journal Article published 27 Feb 2015 in Physical Review E volume 91 issue 2

Research funded by Division of Advanced Cyberinfrastructure (PC10-01) | Agence Nationale de la Recherche (ANR-11-LABX-0030)

Authors: Laurent Davoust, Jean-Luc Achard, Laurent Drazek

Conformation-Dependent Human p52Shc Phosphorylation by Human c-Src

Journal Article published 26 May 2015 in Biochemistry volume 54 issue 22 on pages 3469 to 3482

Research funded by National Institute of General Medical Sciences (P20GM104934) | Division of Advanced Cyberinfrastructure (ACI-1339649)

Authors: Yuko Tsutsui, Jennifer M. Johnson, Borries Demeler, Michael T. Kinter, Franklin A. Hays