Structural evolution and electronic properties of medium-sized CrSin−/0 (n = 19–25) 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

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

(2023) Kai Wang et al.   STRUCTURAL CHEMISTRY

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

(2023) Kai Wang et al.   European Physical Journal Plus

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

Structural Evolution and Bonding Properties of Cr2Sin– (n = 1–12) Clusters: Mass-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations

(2022) Bin Yang 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

Insight into stabilities and magnetism of EuGen (n = 1–20) nanoclusters: an assessment of electronic aromaticity

(2022) Ravi Trivedi et al.   JOURNAL OF MATERIALS SCIENCE

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

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

Growth pattern of doubly metal doped silicon clusters M2Sin with M2 = Mo2, Nb2, Ta2, W2, NbMo, TaW and n = 11–18. Formation of fused cages M2Si18

(2021) Hung Tan Pham et al.   CHEMICAL PHYSICS LETTERS

Geometric and electronic structures of CrSi−/0/+ (n = 1–3) clusters from DMRG-CASPT2 calculations

(2021) Van Tan Tran   CHEMICAL PHYSICS LETTERS

Structural and Electronic Properties of LaSin–/0 (n = 2–6) Clusters: Anion Photoelectron Spectroscopy and Density Functional Calculations

(2021) Wen-Shuai Dai et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The ORCA quantum chemistry program package

(2020) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

Endohedrally Doped Cage Clusters

(2020) Jijun Zhao et al.   CHEMICAL REVIEWS

Structures, stabilities and electronic properties of TimSi−n (m = 1‒2, n = 14‒20) clusters: a combined ab initio and experimental study

(2020) Xue Wu et al.   European Physical Journal Plus

Structural Evolution and Electronic Properties of TaSin–/0 (n = 2–15) Clusters: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations

(2020) Sheng-Jie Lu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

A comparative study of structure, stabilities and electronic properties of neutral and cationic [AuSin]λ and [Sin+1]λ (λ = 0, +1; n = 1–12) nanoalloy clusters

(2019) Prabhat Ranjan et al.   Materials Today Communications

Super Atomic Clusters: Design Rules and Potential for Building Blocks of Materials

(2018) Puru Jena et al.   CHEMICAL REVIEWS

Electronic and magnetic properties of two dimensional cluster-assembled materials based on TM@Si 12 (TM = 3d transition metal) clusters

(2018) Zheng Nie et al.   COMPUTATIONAL MATERIALS SCIENCE

Structural evolution and bonding properties of Au2Sin−/0 (n = 1–7) clusters: Anion photoelectron spectroscopy and theoretical calculations

(2018) Sheng-Jie Lu et al.   JOURNAL OF CHEMICAL PHYSICS

Evolution of electronic and vibrational properties of M@Xn (M = Ag, Au, X = Ge, Si, n = 10, 12, 14) clusters: a density functional modeling

(2018) Ravi Trivedi et al.   JOURNAL OF MATERIALS SCIENCE

Revisit of large-gap Si16 clusters encapsulating group-IV metal atoms (Ti, Zr, Hf)

(2018) Xue Wu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

Anion Photoelectron Spectroscopy and Theoretical Investigation on Nb2Sin–/0 (n = 2–12) Clusters

(2017) Sheng-Jie Lu et al.   Journal of Physical Chemistry C

Structural and Electronic Properties of AuSin– (n = 4–12) Clusters: Photoelectron Spectroscopy and Ab Initio Calculations

(2016) Sheng-Jie Lu et al.   Journal of Physical Chemistry C

The structural and electronic properties of NbSin−/0(n = 3–12) clusters: anion photoelectron spectroscopy and ab initio calculations

(2016) Sheng-Jie Lu et al.   Nanoscale

Does the 18-Electron Rule Apply to CrSi12?

(2014) Marissa Baddick Abreu et al.   Journal of Physical Chemistry Letters

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

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

(2014) Ravi Trivedi et al.   RSC Advances

Site-specific analysis of dipole polarizabilities of heterogeneous systems: Iron-doped Sin (n = 1–14) clusters

(2013) Li Ma et al.   JOURNAL OF CHEMICAL PHYSICS

Photoelectron spectroscopy and density functional calculations of AgSin− (n = 3–12) clusters

(2013) Xiang-Yu Kong et al.   JOURNAL OF CHEMICAL PHYSICS

Photoelectron spectroscopy and density functional calculations of CuSin− (n = 4–18) clusters

(2012) Hong-Guang Xu et al.   JOURNAL OF CHEMICAL PHYSICS

Structures and magnetic properties of CrSin− (n = 3–12) clusters: Photoelectron spectroscopy and density functional calculations

(2012) Xiangyu Kong et al.   JOURNAL OF CHEMICAL PHYSICS

Structural and bonding properties of ScSi−n(n= 2 ∼ 6) clusters: photoelectron spectroscopy and density functional calculations

(2011) Hong-Guang Xu et al.   Chinese Physics B

Multiwfn: A multifunctional wavefunction analyzer

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

Photoelectron spectroscopy and density-functional study of Sc2Sin− (n=2–6) clusters

(2010) Hong-Guang Xu et al.   CHEMICAL PHYSICS LETTERS

Vanadium-doped small silicon clusters: Photoelectron spectroscopy and density-functional calculations

(2010) Hong-Guang Xu et al.   CHEMICAL PHYSICS LETTERS

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

Core−Shell Chromium Silicide−Silicon Nanopillars: A Contact Material for Future Nanosystems

(2009) Mu-Tung Chang et al.   ACS Nano

Stabilities of 3d transition-metal doped Si14 clusters

(2009) Jiangang He et al.   CHEMICAL PHYSICS LETTERS

Stable T2Sin (T=Fe,Co,Ni,1≤n≤8) cluster motifs

(2009) R. Robles et al.   JOURNAL OF CHEMICAL PHYSICS

Structures and magnetic properties of SinMn (n=1–15) clusters

(2009) Jian-rong Li et al.   JOURNAL OF CHEMICAL PHYSICS

Bulk materials made of silicon cage clusters doped with Ti, Zr, or Hf

(2009) C L Reis et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Structural evolution of the sodium cluster anionsNa20−-Na57−

(2009) Bernd Huber et al.   PHYSICAL REVIEW B

Experimental and theoretical characterization of MSi16−, MGe16−,MSn16−, and MPb16− (M=Ti, Zr, and Hf): The role of cage aromaticity

(2008) Shunsuke Furuse et al.   JOURNAL OF CHEMICAL PHYSICS

Anion photoelectron spectroscopy of transition metal- and lanthanide metal-silicon clusters: MSin− (n=6–20)

(2008) Kiichirou Koyasu et al.   JOURNAL OF CHEMICAL PHYSICS

Stability and magnetic properties ofT2Sin(T=Cr,Mn,1≤n≤8)clusters

(2008) R. Robles et al.   PHYSICAL REVIEW B

Density-functional investigation of metal-silicon cage clustersMSin(M=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn;n=8–16)

(2008) Ling-ju Guo et al.   PHYSICAL REVIEW B