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Modeling the Effect of Defects and Disorder in Amorphous Metal鈥揙rganic Frameworks

Chemistry of Materials American Chemical Society (ACS) 34:20 (2022) 9042-9054

Authors:

Irene Bechis, Adam F Sapnik, Andrew Tarzia, Emma H Wolpert, Matthew A Addicoat, David A Keen, Thomas D Bennett, Kim E Jelfs

Magnetotransport of single crystal Sm$_2$Ir$_2$O$_7$ across the pressure-induced quantum-critical phase boundary

(2022)

Authors:

MJ Coak, K G枚tze, T Northam De La Fuente, C Castelnovo, JP Tidey, J Singleton, AT Boothroyd, D Prabhakaran, PA Goddard

Semi鈥恆nalytic theory of multiphonon effects on the static structure factors of warm solids

Acta Crystallographica Section A: Foundations and advances International Union of Crystallography (IUCr) 78:5 (2022) 415-421

An N鈰疕鈰疦 low-barrier hydrogen bond preorganizes the catalytic site of aspartate aminotransferase to facilitate the second half-reaction

Chemical Science Royal Society of Chemistry 13:34 (2022) 10057-10065

Authors:

Victoria N Drago, Steven Dajnowicz, Jerry M Parks, Matthew P Blakeley, David A Keen, Nicolas Coquelle, Kevin L Weiss, Oksana Gerlits, Andrey Kovalevsky, Timothy C Mueser

Abstract:

and catalytic Lys258 N味 amino groups an equally shared deuterium is observed in an apparent low-barrier hydrogen bond (LBHB). Density functional theory calculations were performed to provide further evidence of this LBHB interaction. The structural arrangement and the juxtaposition of PMP and Lys258, facilitated by the LBHB, suggests active site preorganization for the incoming ketoacid substrate that initiates the second half-reaction.

Quantum critical spin-liquid-like behavior in the S=12 quasikagome-lattice compound CeRh1鈭抶PdxSn investigated using muon spin relaxation and neutron scattering

Physical Review B American Physical Society (APS) 106:6 (2022) 064436

Authors:

Rajesh Tripathi, DT Adroja, C Ritter, Shivani Sharma, Chongli Yang, AD Hillier, MM Koza, F Demmel, A Sundaresan, S Langridge, Wataru Higemoto, Takashi U Ito, AM Strydom, GBG Stenning, A Bhattacharyya, David Keen, HC Walker, RS Perry, Francis Pratt, Qimiao Si, T Takabatake