Study the structures and electronic properties of CsSin− (n = 5–16) clusters by ab initio global search

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

Probing the effects of lithium doping on structures, properties, and stabilities of magnesium cluster anions

(2023) Xiao-Yi Zhang et al.   Chinese Physics B

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

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

Endohedrally Doped Cage Clusters

(2020) Jijun Zhao et al.   CHEMICAL REVIEWS

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

Probing the Structural and Electronic Properties of Neutral and Anionic Lanthanum-Doped Silicon Clusters

(2019) Ya Ru Zhao et al.   Journal of Physical Chemistry C

Recent progress in theoretical and experimental studies of metal-doped silicon clusters: Trend among elements of periodic table

(2019) Umar Farooq et al.   COORDINATION CHEMISTRY REVIEWS

Photoelectron Spectroscopy and Theoretical Study of CrnSi15–n– (n = 1–3): Effects of Doping Cr Atoms on the Structural and Magnetic Properties

(2018) Bin Yang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Modification of alkali metals on silicon-based nanoclusters: An enhanced nonlinear optical response

(2016) Xiaojun Li et al.   CHEMICAL PHYSICS LETTERS

Theoretical investigation on the geometries and electronic properties of cesium–silicon CsSi n (n = 2–12) clusters

(2015) Chang-Geng Luo et al.   STRUCTURAL CHEMISTRY

Li-Rich Li-Si Alloy As A Lithium-Containing Negative Electrode Material Towards High Energy Lithium-Ion Batteries

(2015) Shinichiroh Iwamura et al.   Scientific Reports

Equilibrium Geometries, Stabilities, and Electronic Properties of the Bimetallic Ag2-doped Sin (n=1 – 11) Clusters: A Density-Functional Investigation

(2015) Ya-Ru Zhao et al.   ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES

Discovery of a silicon-based ferrimagnetic wheel structure in VxSi12− (x = 1–3) clusters: photoelectron spectroscopy and density functional theory investigation

(2014) Xiaoming Huang et al.   Nanoscale

Structure and electronic properties of lithium–silicon clusters

(2013) Sebastián I. González et al.   Computational and Theoretical Chemistry

Singly and doubly lithium doped silicon clusters: Geometrical and electronic structures and ionization energies

(2012) Nguyen Minh Tam et al.   JOURNAL OF CHEMICAL PHYSICS

Ionization energies and structures of lithium doped silicon clusters

(2012) Jorg De Haeck et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Lowest-energy structures and electronic properties of Na-Si binary clusters from ab initio global search

(2011) Linwei Sai et al.   JOURNAL OF CHEMICAL PHYSICS

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Structural evolution of the sodium cluster anionsNa20−-Na57−

(2009) Bernd Huber et al.   PHYSICAL REVIEW B

Study on structures and electron affinities of small potassium–silicon clusters Si n K (n = 2–8) and their anions with Gaussian-3 theory

(2009) Dong-Sheng Hao et al.   THEORETICAL CHEMISTRY ACCOUNTS

Lithium–silicon Si n Li (n = 2–10) clusters and their anions: structures, thermochemistry, and electron affinities

(2008) Ju-Cai Yang et al.   THEORETICAL CHEMISTRY ACCOUNTS