User profiles for G. McCarver

Gavin McCarver

Research Chemist
Verified email at nist.gov
Cited by 146

Computational catalysis for metal-organic frameworks: An overview

GA McCarver, T Rajeshkumar, KD Vogiatzis - Coordination Chemistry …, 2021 - Elsevier
Metal-organic frameworks (MOFs), a family of porous hybrid organic/inorganic materials,
have shown great promise for many challenging chemical applications including gas …

[HTML][HTML] Polymer graph neural networks for multitask property learning

O Queen, GA McCarver, S Thatigotla… - npj Computational …, 2023 - nature.com
… We demonstrate the generality of this model in its ability to predict T g and IV as single tasks
as well as both T g and IV in a multitask learning framework. PolymerGNN outperforms other …

Multivariate flexible framework with high usable hydrogen capacity in a reduced pressure swing process

…, RA Klein, S Shulda, GA McCarver… - Journal of the …, 2023 - ACS Publications
… , 4.1 mmol/g adsorbed at 26.2 bar for the isotherm at 77 K at and 2.8 mmol/g adsorbed at 30.5
… is steepest is consistent for both isotherms at 9.0 mmol/g adsorbed (at 36 and 70 bar for 77 …

NTP‐CERHR expert panel report on the developmental toxicity of soy infant formula

G McCarver, J Bhatia, C Chambers… - … Research Part B …, 2011 - Wiley Online Library
Soy infant formula contains soy protein isolates and is fed to infants as a supplement to or
replacement for human milk or cow milk. Soy protein isolates contains estrogenic isoflavones (…

The ontogeny of human drug-metabolizing enzymes: phase I oxidative enzymes

RN Hines, DG McCarver - Journal of Pharmacology and Experimental …, 2002 - ASPET
Although some patterns are beginning to emerge, our knowledge of human phase I drug-metabolizing
enzyme developmental expression remains far from complete. Expression has …

The ontogeny of human drug-metabolizing enzymes: phase II conjugation enzymes and regulatory mechanisms

DG McCarver, RN Hines - Journal of Pharmacology and Experimental …, 2002 - ASPET
Changes in phase II drug-metabolizing enzyme expression during development, as well as
the balance between phase I and phase II enzymes, can significantly alter the …

A PEGylated Tin Porphyrin Complex for Electrocatalytic Proton Reduction: Mechanistic Insights into Main‐Group‐Element Catalysis

A Chaturvedi, GA McCarver, S Sinha… - Angewandte Chemie …, 2022 - Wiley Online Library
Electrocatalytic proton reduction to form dihydrogen (H 2 ) is an effective way to store
energy in the form of chemical bonds. In this study, we validate the applicability of a main‐group‐…

Electrocatalytic dechlorination of dichloromethane in water using a heterogenized molecular copper complex

CK Williams, GA McCarver, A Lashgari… - Inorganic …, 2021 - ACS Publications
… After the addition of a solution of tetrabutylammonium hexafluorophosphate (0.63 g, 1.6 … 4
and rotary evaporated to afford a light green powder (0.77 g, 37%). H NMR (400 MHz, CDCl 3 )…

Electrocatalytic Hydrogen Evolution Using A Molecular Antimony Complex under Aqueous Conditions: An Experimental and Computational Study on Main‐Group …

CK Williams, GA McCarver… - … A European Journal, 2022 - Wiley Online Library
… step (▵G H ) is used as the key indicator in the study of the HER kinetics, as it is known that
as ▵G approaches zero, the Volmer step of the HER becomes more spontaneous. ▵G H can …

Direct Identification of Mixed-Metal Centers in Metal–Organic Frameworks: Cu3(BTC)2 Transmetalated with Rh2+ Ions

…, O Ejegbavwo, G McCarver… - The Journal of …, 2020 - ACS Publications
… broad isotropic signal centered at g = 2.17, which is … with a very small peak at g = 2.00
appearing most likely from … also shows a new sharp signal centered at g = 2.13. This new peak for …