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

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

Theoretical insights of structural evolution and electronic properties of Ru2Gen (n = 1–16) clusters

(2022) Xiaoqing Liang et al.   European Physical Journal Plus

Software update: The ORCA program system—Version 5.0

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

Theoretical prediction for growth behavior and electronic properties of monoanionic Ru2Gen− (n = 3–20) clusters

(2022) Xiaoqing Liang et al.   INORGANICA CHIMICA ACTA

Geometric evolution, electronic structure, and vibrational properties of ScGe n − ( n  = 6–17) anion clusters: A DFT insight

(2022) Haibo Wang et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

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

(2021) Yi-Wei Fan et al.   JOURNAL OF CHEMICAL PHYSICS

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

The ORCA quantum chemistry program package

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

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

DFT-based investigation of different properties for transition metal-doped germanium TMGen (TM = Ru, Rh; n = 1–20) clusters

(2020) Meriem Benaida et al.   JOURNAL OF MOLECULAR MODELING

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

Growth Behavior and Electronic Structure of Noble Metal-Doped Germanium Clusters

(2018) Sofiane Mahtout et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structural evolution and magnetic properties of anionic clusters Cr2Gen (n = 3-14): Photoelectron spectroscopy and density functional theory computation

(2018) Xiaoqing Liang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Insights of the role of shell closing model and NICS in the stability of NbGen (n = 7–18) clusters: a first-principles investigation

(2018) Ravi Kumar Triedi et al.   JOURNAL OF MATERIALS SCIENCE

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

(2017) Xiao-Jiao Deng et al.   JOURNAL OF CHEMICAL PHYSICS

Probing Structural, Electronic, and Magnetic Properties of Iron-Doped Semiconductor Clusters Fe2Gen–/0 (n = 3–12) via Joint Photoelectron Spectroscopy and Density Functional Study

(2017) Xiao-Qing Liang et al.   Journal of Physical Chemistry C

Electronic and magnetic properties of CrGen (15⩽n⩽29) clusters: A DFT study

(2016) Sofiane Mahtout et al.   CHEMICAL PHYSICS

Photoelectron Spectroscopy and Density Functional Calculations of TiGen− (n=7–12) Clusters

(2016) Xiao-jiao Deng et al.   CHINESE JOURNAL OF CHEMICAL PHYSICS

Structural and Electronic Properties of Ruthenium-Doped Germanium Clusters

(2016) Yuanyuan Jin et al.   Journal of Physical Chemistry C

Transition from exohedral to endohedral structures of AuGen− (n = 2–12) clusters: photoelectron spectroscopy and ab initio calculations

(2016) Sheng-Jie Lu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Probing the structural evolution of ruthenium doped germanium clusters: Photoelectron spectroscopy and density functional theory calculations

(2016) Yuanyuan Jin et al.   Scientific Reports

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

(2015) Xiao-Jiao Deng et al.   Journal of Physical Chemistry C

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

(2014) Xiao-Jiao Deng et al.   CHEMPHYSCHEM

Structural and bonding properties of small TiGen− (n = 2–6) clusters: photoelectron spectroscopy and density functional calculations

(2014) Xiao-Jiao Deng et al.   RSC Advances

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

(2014) Ravi Trivedi et al.   RSC Advances

First principle investigation into structural growth and magnetic properties in GenCr clusters for n=1–13

(2012) Neha Kapila et al.   JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

Anion photoelectron spectroscopy of germanium and tin clusters containing a transition- or lanthanide-metal atom; MGen− (n = 8–20) and MSnn− (n = 15–17) (M = Sc–V, Y–Nb, and Lu–Ta)

(2012) Junko Atobe et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multiwfn: A multifunctional wavefunction analyzer

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

Architecture, electronic structure and stability of TM@Ge(n) (TM = Ti, Zr and Hf; n = 1-20) clusters: a density functional modeling

(2011) Manish Kumar et al.   JOURNAL OF MOLECULAR MODELING

Density Functional Investigation of Structure and Stability of Genand GenNi (n= 1−20) Clusters: Validity of the Electron Counting Rule

(2010) Debashis Bandyopadhyay et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Geometries, stabilities, and magnetic properties of MnGen (n=2–16) clusters: Density-functional theory investigations

(2009) Wen-Jie Zhao et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Geometries, stabilities, and electronic properties of (n=9–16) clusters: Density-functional theory investigations

(2008) Wen-Jie Zhao et al.   CHEMICAL PHYSICS

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

No quenching of magnetic moment for the GenCo (n=1–13) clusters: First-principles calculations

(2008) Qun Jing et al.   JOURNAL OF CHEMICAL PHYSICS

Geometries, Stabilities, and Vibrational Properties of Bimetallic Mo2-Doped Gen(n= 9−15) Clusters:  A Density Functional Investigation

(2008) Jin Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A