Main group coordination chemistry at low temperatures: A review of matrix isolated Group 12 to Group 18 complexes
NA Young - Coordination Chemistry Reviews, 2013 - Elsevier
The available data on main group (Groups 12–18) Lewis acid–base, donor–acceptor,
charge-transfer and van der Waals complexes stabilised by matrix isolation techniques are …
charge-transfer and van der Waals complexes stabilised by matrix isolation techniques are …
Spin-orbit coupling calculations with the two-component normalized elimination of the small component method
A new algorithm for the two-component Normalized Elimination of the Small Component
(2cNESC) method is presented and tested in the calculation of spin-orbit (SO) splittings for a …
(2cNESC) method is presented and tested in the calculation of spin-orbit (SO) splittings for a …
Performance of density functionals for activation energies of Zr-mediated reactions
Y Sun, H Chen - Journal of chemical theory and computation, 2013 - ACS Publications
Coupled cluster CCSD (T) calculations with core–valence correlation and complete basis
set (CBS) limit extrapolation are used to benchmark the performance of commonly used …
set (CBS) limit extrapolation are used to benchmark the performance of commonly used …
Assessment of DFT methods for computing activation energies of Mo/W-mediated reactions
L Hu, H Chen - Journal of Chemical Theory and Computation, 2015 - ACS Publications
Using high level ab initio coupled cluster calculations as reference, the performances of 15
commonly used density functionals (DFs) on activation energy calculations for typical Mo/W …
commonly used density functionals (DFs) on activation energy calculations for typical Mo/W …
Mössbauer spectroscopy for heavy elements: a relativistic benchmark study of mercury
The electrostatic contribution to the Mössbauer isomer shift of mercury for the series HgF n
(n= 1, 2, 4) with respect to the neutral atom has been investigated in the framework of four …
(n= 1, 2, 4) with respect to the neutral atom has been investigated in the framework of four …
Calculation of molecular g-tensors using the zeroth-order regular approximation and density functional theory: expectation value versus linear response approaches
J Autschbach, B Pritchard - Theoretical Chemistry Accounts, 2011 - Springer
Density functional theory (DFT) calculations of molecular g-tensors were implemented as a
second derivative property within the two-component relativistic zeroth-order regular …
second derivative property within the two-component relativistic zeroth-order regular …
Analytic energy gradients and Hessians of exact two-component relativistic methods: Efficient implementation and extensive applications
The algebraic exact two-component (X2C) relativistic Hamiltonian can be viewed as a matrix
functional of the decoupling (X) and renormalization (R) matrices. It is precisely their …
functional of the decoupling (X) and renormalization (R) matrices. It is precisely their …
How accurate can a local coupled cluster approach be in computing the activation energies of late-transition-metal-catalyzed reactions with Au, Pt, and Ir?
R Kang, W Lai, J Yao, S Shaik… - Journal of Chemical …, 2012 - ACS Publications
To improve the accuracy of local coupled cluster (LCC) methods in computing activation
energies, we propose herein a new computational scheme. Its applications to various types …
energies, we propose herein a new computational scheme. Its applications to various types …
Development, implementation, and application of an analytic second derivative formalism for the normalized elimination of the small component method
Analytical second derivatives for the normalized elimination of the small component (NESC)
method are derived for the first time and implemented for the routine calculation of NESC …
method are derived for the first time and implemented for the routine calculation of NESC …
Ab initio quantum-chemical computations of the absorption cross sections of HgX 2 and HgXY (X, Y= Cl, Br, and I): molecules of interest in the Earth's atmosphere
The electronic-structure properties of the low-lying electronic states and the absorption cross
sections (σ (E)) of mercury halides HgCl2, HgBr2, HgI2, HgBrCl, HgClI, and HgBrI have …
sections (σ (E)) of mercury halides HgCl2, HgBr2, HgI2, HgBrCl, HgClI, and HgBrI have …