Theoretical chemistry of gold
P Pyykkö - Angewandte Chemie International Edition, 2004 - Wiley Online Library
Theoretical Chemistry of Gold - Pyykkö - 2004 - Angewandte Chemie International Edition - Wiley
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Progress in time-dependent density-functional theory
The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and
Sham in the mid-1960s is based on the idea that the complicated N-electron wave function …
Sham in the mid-1960s is based on the idea that the complicated N-electron wave function …
Recent advances in wave function-based methods of molecular-property calculations
Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …
investigations in which electromagnetic radiation is applied to a molecule and the scattering …
The DIRAC code for relativistic molecular calculations
DIRAC is a freely distributed general-purpose program system for one-, two-, and four-
component relativistic molecular calculations at the level of Hartree–Fock, Kohn–Sham …
component relativistic molecular calculations at the level of Hartree–Fock, Kohn–Sham …
An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation
The authors report the implementation of a simple one-step method for obtaining an infinite-
order two-component (IOTC) relativistic Hamiltonian using matrix algebra. They apply the …
order two-component (IOTC) relativistic Hamiltonian using matrix algebra. They apply the …
A systematic search for minimum structures of small gold clusters Aun (n= 2–20) and their electronic properties
B Assadollahzadeh, P Schwerdtfeger - The Journal of chemical …, 2009 - pubs.aip.org
A systematic search for global and energetically low-lying minimum structures of neutral
gold clusters Aun (n= 2–20) is performed within a seeded genetic algorithm technique using …
gold clusters Aun (n= 2–20) is performed within a seeded genetic algorithm technique using …
Extension of the D3 and D4 London dispersion corrections to the full actinides series
Efficient dispersion corrections are an indispensable component of modern density
functional theory, semi-empirical quantum mechanical, and even force field methods. In this …
functional theory, semi-empirical quantum mechanical, and even force field methods. In this …
The Chemical Bond between Au(I) and the Noble Gases. Comparative Study of NgAuF and NgAu+ (Ng = Ar, Kr, Xe) by Density Functional and Coupled Cluster …
The nature of the chemical bond between gold and the noble gases in the simplest
prototype of Au (I) complexes (NgAuF and NgAu+, where Ng= Ar, Kr, Xe), has been …
prototype of Au (I) complexes (NgAuF and NgAu+, where Ng= Ar, Kr, Xe), has been …
The calculation of excitation energies based on the relativistic two-component zeroth-order regular approximation and time-dependent density-functional with full use …
F Wang, T Ziegler, E van Lenthe… - The Journal of …, 2005 - pubs.aip.org
In the present work, we propose a relativistic time-dependent density-functional theory
(TDDFT) based on the two-component zeroth-order regular approximation and a …
(TDDFT) based on the two-component zeroth-order regular approximation and a …
MultiPsi: A python‐driven MCSCF program for photochemistry and spectroscopy simulations on modern HPC environments
MG Delcey - Wiley Interdisciplinary Reviews: Computational …, 2023 - Wiley Online Library
We present MultiPsi, an open‐source MCSCF program for the calculation of ground and
excited states properties of strongly correlated systems. The program currently implements a …
excited states properties of strongly correlated systems. The program currently implements a …