Toward accurate theoretical thermochemistry of first row transition metal complexes

W Jiang, NJ DeYonker, JJ Determan… - The Journal of Physical …, 2012 - ACS Publications
The recently developed correlation consistent Composite Approach for transition metals
(ccCA-TM) was utilized to compute the thermochemical properties for a collection of 225 …

A joint experimental and theoretical study on structural, electronic, and magnetic properties of MnGen−(n= 3–14) clusters

YW Fan, XY Kong, LJ Zhao, HQ Wang, HF Li… - The Journal of …, 2021 - pubs.aip.org
A systematic structure and property investigation of MnGe n−(n= 3–14) was conducted by
means of density functional theory coupled with mass-selected anion photoelectron …

Photoelectron Spectroscopy and Density Functional Calculations of VGen (n = 3–12) Clusters

XJ Deng, XY Kong, HG Xu, XL Xu, G Feng… - The Journal of …, 2015 - ACS Publications
The structural, electronic and magnetic properties of VGe n–/0 (n= 3–12) clusters were
investigated using anion photoelectron spectroscopy in combination with density functional …

A Stochastic Search for the Structures of Small Germanium Clusters and Their Anions: Enhanced Stability by Spherical Aromaticity of the Ge10 and Ge122− …

TB Tai, MT Nguyen - Journal of chemical Theory and computation, 2011 - ACS Publications
Investigations on germanium clusters in the neutral, anionic, and dianion states Ge nx (n=
2− 12 and x= 0,− 1,− 2) are performed using quantum chemical calculations with the B3LYP …

Metal chelation ability of Protocatechuic acid anion with 210Po84; a theoretical insight

PUN Krishna, K Muraleedharan - Computational and Theoretical …, 2023 - Elsevier
Abstract Complexation of 210 Po 84 with Protocatechuic acid (PCA) anion in various
solvents was investigated using the DFT method employed at the B3LYP-GD3/6–311++ G …

Structural and Magnetic Properties of CoGen (n=2–11) Clusters: Photoelectron Spectroscopy and Density Functional Calculations

XJ Deng, XY Kong, XL Xu, HG Xu… - ChemPhysChem, 2014 - Wiley Online Library
A series of cobalt‐doped germanium clusters, CoGen−/0 (n= 2–11), are investigated by
using anion photoelectron spectroscopy combined with density functional theory …

Study of electronic properties, stabilities and magnetic quenching of molybdenum-doped germanium clusters: a density functional investigation

R Trivedi, K Dhaka, D Bandyopadhyay - RSC advances, 2014 - pubs.rsc.org
Evolution of electronic structures, properties and stabilities of neutral and cationic
molybdenum encapsulated germanium clusters (Mo@ Gen, n= 1 to 20) has been …

Structure, Stability, and Electronic and Magnetic Properties of VGen (n = 1–19) Clusters

C Siouani, S Mahtout, S Safer… - The Journal of Physical …, 2017 - ACS Publications
We systematically study the equilibrium geometries and electronic and magnetic properties
of Ge n+ 1 and VGe n (n= 1–19) clusters using the density functional theory approach within …

The effect of palladium and platinum doping on the structure, stability and optical properties of germanium clusters: DFT study of PdGen and PtGen (n= 1–20) clusters

M Lasmi, S Mahtout, F Rabilloud - Computational and Theoretical …, 2020 - Elsevier
Structural, electronic and optical properties of germanium clusters doped with palladium and
platinum atoms MGe n (M= Pd, Pt and n= 1–20) are investigated in the framework of the …

Structural and magnetic properties of FeGen−/0 (n= 3-12) clusters: Mass-selected anion photoelectron spectroscopy and density functional theory calculations

XJ Deng, XY Kong, X Liang, B Yang, HG Xu… - The Journal of …, 2017 - pubs.aip.org
The structural, electronic, and magnetic properties of FeGe n−/0 (n= 3-12) clusters were
investigated by using anion photoelectron spectroscopy in combination with density …