SEPTEMBER 16, 2023 Journal Article Spectroscopic features of dissolved iodine in pristine and gamma-irradiated nitric acid solutions ( Read More )
SEPTEMBER 16, 2023 Journal Article The HTAP_v3 emission mosaic: merging regional and global monthly emissions (2000–2018) to support air quality modelling and policies ( Read More )
SEPTEMBER 14, 2023 Journal Article A Combined Wave Function and Density Functional Approach for K-Edge X-ray Absorption Near-Edge Spectroscopy: A Case Study of Hydrated First-Row Transition Metal Ions ( Read More )
JUNE 30, 2023 Journal Article Ab initio Simulations of Tritium Diffusion in Al-rich Iron Aluminide Coating Phases ( Read More )
JUNE 23, 2023 Report First-Principles Study of Tritium Trapping by Point Defects in Fe-Al Aluminide Coating Phases ( Read More )
JUNE 23, 2023 Journal Article Disentangling the Confounding Spectroscopy of C1 Molecules: Without Symmetry as a Guide, Everything is Allowed ( Read More )
JUNE 23, 2023 Journal Article Revealing core-valence interactions in solution with femtosecond X-ray pump X-ray probe spectroscopy ( Read More )
JUNE 22, 2023 Journal Article Symmetry Breaking with the SCAN Density Functional Describes Strong Correlation in the Singlet Carbon Dimer ( Read More )
JUNE 11, 2023 Journal Article Isotope effects in the Zundel-Eigen Isomerization of H+(H2O)6 ( Read More )
MAY 5, 2023 Journal Article Electric Field Effects on Water and Ion Structure and Diffusion at the Orthoclase (001)–Water Interface ( Read More )
APRIL 21, 2023 Journal Article A Bifunctional Pt/CeO2-Cu1/CeO2 Catalyst System for Isooctane Oxidation under Fully Simulated Engine-Exhaust Condition: Eliminating the Inhibition by CO ( Read More )
APRIL 11, 2023 Journal Article High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation ( Read More )
MARCH 23, 2023 Journal Article Active Sampling for Neural Network Potentials: Accelerated Simulations of Shear-induced Deformation in Cu-Ni Multilayers ( Read More )
FEBRUARY 18, 2023 Journal Article An initial investigation of accuracy required for the identifcation of small molecules in complex samples using quantum chemical calculated NMR chemical shifts ( Read More )
FEBRUARY 15, 2023 Journal Article Effects of high-temperature CeO2 calcination on the activity of Pt/CeO2 catalysts for oxidation of unburned hydrocarbon fuels ( Read More )
JANUARY 31, 2023 Report Policies to Decarbonize District Heating: International Best Practices ( Read More )
JANUARY 20, 2023 Journal Article Fock-space Schrieffer-Wolff transformation: classically-assisted rank-reduced quantum phase estimation algorithm. ( Read More )
FEBRUARY 26, 2022 Journal Article The contribution of bioenergy to the decarbonization of transport: a multi-model assessment ( Read More )