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 24, 2023 Journal Article LT-LiNi1/3Mn1/3Co1/3O2: A partially-disordered, composite rock salt cathode prepared by flame spray pyrolysis for Li-ion batteries ( 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 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 )
JANUARY 20, 2023 Journal Article Fock-space Schrieffer-Wolff transformation: classically-assisted rank-reduced quantum phase estimation algorithm. ( Read More )
SEPTEMBER 21, 2022 Journal Article Dual Protective Mechanism of AlPO4 Coating on High-Nickel Cathode Material for High Energy Density and Long Cycle Life Lithium-Ion Batteries ( Read More )
SEPTEMBER 21, 2022 Journal Article Improving LiNiO2 cathode performance through particle design and optimization ( Read More )
FEBRUARY 27, 2022 Journal Article Analysis of intermediates and products from the dehydrogenation of Mg(BH4)2 ( Read More )