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)

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

The ORCA quantum chemistry program package

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

Orbital energies and nuclear forces in DFT : Interpretation and validation

(2020) Rubén Laplaza et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Density functional approximations for orbital energies and total energies of molecules and solids

(2018) Evert Jan Baerends   JOURNAL OF CHEMICAL PHYSICS

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

(2018) Andres Aguado et al.   Nanoscale

A density functional study of small neutral, anionic, and cationic indium clusters Inn, Inn−, and Inn+ (n=2–15)

(2016) Shunping Shi et al.   Computational and Theoretical Chemistry

Special and General Superatoms

(2014) Zhixun Luo et al.   ACCOUNTS OF CHEMICAL RESEARCH

Geometries, stabilities, and electronic properties of small GanTi(0,±1) (n=1–10) clusters studied by density functional theory

(2014) Shunping Shi et al.   COMPUTATIONAL MATERIALS SCIENCE

Physical Meaning of Virtual Kohn–Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations

(2014) R. van Meer et al.   Journal of Chemical Theory and Computation

Density functional theory study of the structures, electronic states and stabilities of Al n Pt (n = 1–15) clusters

(2014) Xiao Zhang et al.   Russian Journal of Physical Chemistry A

Beyond the Periodic Table of Elements: The Role of Superatoms

(2013) Puru Jena   Journal of Physical Chemistry Letters

The Kohn–Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn–Sham orbital energies

(2013) E. J. Baerends et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional studies of magic clusters Ga13M(M=Li, Na, K, and Rb)

(2013) Chunmei Tang et al.   Computational and Theoretical Chemistry

Structural Evolution and Electronic Properties of Medium-Sized Gallium Clusters from Ab Initio Genetic Algorithm Search

(2012) Linwei Sai et al.   JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY

Neutral and charged gallium clusters: structures, physical properties and implications for the melting features

(2012) Sara Núñez et al.   Nanoscale

First-principles study of the geometrical and electronic structures of InnN2 (n=1–10) clusters

(2012) Wen-qing Zhang et al.   Computational and Theoretical Chemistry

Density-functional theory study of Aln and Aln−1Mg (n=2–17) clusters

(2012) Yifang Ouyang et al.   Computational and Theoretical Chemistry

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

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

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

First-principles study of the geometrical and electronic structures of (n=2–16) clusters

(2009) Wen-qing Zhang et al.   CHEMICAL PHYSICS

Structural and electronic properties of neutral clusters In 12 X (X = C, Si, Ge, and Sn) and their anions from first principles

(2009) Yuzhen Liu et al.   CHEMICAL PHYSICS LETTERS

Computational investigation of GanAl (n=1–15) clusters by the density-functional theory

(2009) Ling Guo   COMPUTATIONAL MATERIALS SCIENCE

A density-functional study of the structures and electronic properties of neutral, anionic, and endohedrally doped InxPx clusters

(2009) R. C. Longo et al.   JOURNAL OF CHEMICAL PHYSICS

Structures and stabilities of Aln+, Aln, and Aln− (n=13–34) clusters

(2009) Andrés Aguado et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic effects on melting: Comparison of aluminum cluster anions and cations

(2009) Anne K. Starace et al.   JOURNAL OF CHEMICAL PHYSICS

Clusters, Superatoms, and Building Blocks of New Materials

(2009) A. W. Castleman et al.   Journal of Physical Chemistry C

The structural and electronic properties of InnN(n=1–13) clusters

(2008) Wen-Qing Zhang et al.   JOURNAL OF CHEMICAL PHYSICS