DAPD Set of Pd-Containing Diatomic Molecules: Accurate Molecular Properties and the Great Lengths to Obtain Them
B Chan - Journal of Chemical Theory and Computation, 2023 - ACS Publications
In the present study, we obtained reliable bond energy, bond length, and zero-point
vibrational frequency for a set of diatomic Pd species (the DAPD set). It includes PdH, Pd2 …
vibrational frequency for a set of diatomic Pd species (the DAPD set). It includes PdH, Pd2 …
Super ccCA (s-ccCA): an approach for accurate transition metal thermochemistry
BK Welch, NMS Almeida, AK Wilson - Molecular Physics, 2021 - Taylor & Francis
Computational chemistry provides a powerful route to determine thermochemical properties.
For transition metal thermochemistry, typically, high-level quantum methodologies are …
For transition metal thermochemistry, typically, high-level quantum methodologies are …
Bond dissociation energies of diatomic transition metal nitrides
DM Merriles, AS Knapp, Y Barrera-Casas… - The Journal of …, 2023 - pubs.aip.org
Resonant two-photon ionization (R2PI) spectroscopy has been used to measure the bond
dissociation energies (BDEs) of the diatomic transition metal nitrides ScN, TiN, YN, MoN …
dissociation energies (BDEs) of the diatomic transition metal nitrides ScN, TiN, YN, MoN …
Ferrocene/ferrocenium, cobaltocene/cobaltocenium and nickelocene/nickelocenium: from gas phase ionization energy to one-electron reduction potential in solvated …
H Zhao, Y Pan, KC Lau - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
We propose a theoretical procedure for accurate determination of reduction potentials for
three metallocene couples, Cp2M+/Cp2M, where M= Fe, Co and Ni. This procedure first …
three metallocene couples, Cp2M+/Cp2M, where M= Fe, Co and Ni. This procedure first …
A larger basis set describes atomization energy core–valence correction better than a higher-order coupled-cluster method
AA Chamkin, ES Chamkina - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
The accuracy of coupled-cluster methods for the computation of core–valence correction to
atomization energy was assessed. Truncation levels up to CCSDTQP were considered …
atomization energy was assessed. Truncation levels up to CCSDTQP were considered …
High-Level ab Initio Predictions for the Ionization Energies, Bond Dissociation Energies, and Heats of Formation of Vanadium Methylidene, Vanadium Methyl Species, and Their Cations (VCH2/VCH2+ …
C Lam, K Lau - The Journal of Physical Chemistry A, 2021 - ACS Publications
The ionization energies of VCH2 and VCH3, the various 0 K bond dissociation energies (D
0s) in their neutrals and cations, and their respective heats of formation at 0 and 298 K are …
0s) in their neutrals and cations, and their respective heats of formation at 0 and 298 K are …
Predicting Vertical Ionization Potential of Polymer Electrolytes with First-Principles Approaches
PE Makhura - 2023 - search.proquest.com
Polymer electrolytes play an increasingly crucial role in the development of energy storage
technologies, particularly in lithium-ion batteries. The rational design of polymer electrolyte …
technologies, particularly in lithium-ion batteries. The rational design of polymer electrolyte …