Structure determination of Gen− (n = 4–30) clusters

Structural evolution, electronic and magnetic properties investigation of V3Si− (n = 14–18) clusters based on photoelectron spectroscopy and density functional theory calculations

(2023) Kai Wang et al.   CHEMICAL PHYSICS LETTERS

Cr2Gen− (n = 15–20) clusters with two Cr atoms exhibited antiferromagnetic coupling

(2023) Kai Wang   JOURNAL OF COMPUTATIONAL CHEMISTRY

Photoelectron Spectroscopy and Density Functional Investigation of the Structural Evolution, Electronic, and Magnetic Properties of CrSin– (n = 14–18) Clusters

(2022) Kai Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Symmetry collapse due to the presence of multiple local aromaticity in Ge244−

(2022) Hong-Lei Xu et al.   Nature Communications

Software update: The ORCA program system—Version 5.0

(2022) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Structural evolution and electronic properties of pure and semiconductor atom doped in clusters: In n − , In n Si − , and In n Ge − ( n  = 3–16)

(2022) Kai Wang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

TMGe8-17− (TM = Ti, Zr, Hf, V, Nb, Ta) clusters: group determined properties

(2022) Kai Wang et al.   European Physical Journal Plus

Band-gap engineering, magnetic behavior and Dirac-semimetal character in the MoSi2N4 nanoribbon with armchair and zigzag edges

(2021) A Bafekry et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

Systematic Investigation of Structure and Optoelectronic Properties of Ge (n=3-20), MGe9 (M=Ga, Si, Sn, As) and GaxGe(10-x) (x=1-10) Clusters: Computational Approach

(2020) Zabiollah Mahdavifar et al.   POLYHEDRON

Atomic Structures and Electronic Properties of Large-Sized GeN Clusters (N = 45, 50, 55, 60, 65, 70) by First-Principles Global Search

(2019) Di Wu et al.   JOURNAL OF CLUSTER SCIENCE

Evolution of atomic structures of SnN, SnN−, and SnNCl− clusters (N = 4–20): Insight from ab initio calculations

(2019) Di Wu et al.   JOURNAL OF CHEMICAL PHYSICS

Medium-sized ${\rm Si}_{n}^{-}$ (n  =  14–20) clusters: a combined study of photoelectron spectroscopy and DFT calculations

(2018) Xue Wu et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Are Zinc Clusters Really Amorphous? A detailed Protocol for Locating Global Minimum Structures of Clusters

(2018) Andres Aguado et al.   Nanoscale

A Stochastic Search for the Structures of Small Germanium Clusters and Their Anions: Enhanced Stability by Spherical Aromaticity of the Ge10and Ge122−Systems

(2011) Truong Ba Tai et al.   Journal of Chemical Theory and Computation

Photoelectron spectroscopy of cold aluminum cluster anions: Comparison with density functional theory results

(2010) Lei Ma et al.   JOURNAL OF CHEMICAL PHYSICS

Property-optimized Gaussian basis sets for molecular response calculations

(2010) Dmitrij Rappoport et al.   JOURNAL OF CHEMICAL PHYSICS

Appearance of bulk-like motifs in Si, Ge, and Al clusters

(2010) Wen-Cai Lu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Stabilities and fragmentation energies of Sinclusters (n= 2–33)

(2009) Wei Qin et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Density functional theory

(2009) Maylis Orio et al.   PHOTOSYNTHESIS RESEARCH

Structural evolution of the sodium cluster anionsNa20−-Na57−

(2009) Bernd Huber et al.   PHYSICAL REVIEW B

Fragmentation behavior of Gen clusters (2⩽n⩽33)

(2008) Li-Zhen Zhao et al.   CHEMICAL PHYSICS LETTERS

Competition between supercluster and stuffed cage structures in medium-sized Gen (n=30–39) clusters

(2008) Lu Wang et al.   JOURNAL OF CHEMICAL PHYSICS