An all-electron density functional theory study of the structure and properties of the neutral and singly charged M12 and M13 clusters: M = Sc–Zn

Comparative DFT study of N2 and no adsorption on vanadium clusters Vn (n = 2-13)

(2012) Guangfen Wu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Structure and Properties of Fen, Fen–, and Fen+ Clusters, n = 7–20

(2012) G. L. Gutsev et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structural Patterns in Carbon Chemisorption on an Icosahedral 2 Iron Cluster

(2012) G. L. Gutsev et al.   Journal of Physical Chemistry C

Origin of the anomalous magnetic behavior of the Fe13+cluster

(2012) M. Wu et al.   PHYSICAL REVIEW B

Spin Coupling and Orbital Angular Momentum Quenching in Free Iron Clusters

(2012) M. Niemeyer et al.   PHYSICAL REVIEW LETTERS

A systematic study of neutral and charged 3d-metal trioxides and tetraoxides

(2011) Kalpataru Pradhan et al.   JOURNAL OF CHEMICAL PHYSICS

Transition-metal 13-atom clusters assessed with solid and surface-biased functionals

(2011) Maurício J. Piotrowski et al.   JOURNAL OF CHEMICAL PHYSICS

Hydrogen sequential dissociative chemisorption on Nin(n = 2~9,13) clusters: comparison with Pt and Pd

(2011) Chenggang Zhou et al.   JOURNAL OF MOLECULAR MODELING

Comparative ab Initio Study of CO Adsorption on Scn and ScnO (n = 2–13) Clusters

(2011) Yanbiao Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Competition between monomer and dimer fragmentation pathways of cationic CuNclusters ofN= 2–20

(2011) Xiang Chu et al.   JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS

Magneto-structural properties and magnetic anisotropy of small transition-metal clusters: a first-principles study

(2011) Piotr Błoński et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The role of electron localization in the atomic structure of transition-metal 13-atom clusters: the example of Co13, Rh13, and Hf13

(2011) Maurício J. Piotrowski et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-principles absorption spectra of Cun(n=2–20) clusters

(2011) Kopinjol Baishya et al.   PHYSICAL REVIEW B

Engineering the magnetic properties of the Mn13cluster by doping

(2011) Soumendu Datta et al.   PHYSICAL REVIEW B

Metastability of Free Cobalt and Iron Clusters: A Possible Precursor to Bulk Ferromagnetism

(2011) Xiaoshan Xu et al.   PHYSICAL REVIEW LETTERS

Spin and Orbital Magnetic Moments of Free Nanoparticles

(2011) S. Peredkov et al.   PHYSICAL REVIEW LETTERS

Magnetic and electronic properties of the nickel clusters Nin (n⩽30)

(2011) Wei Song et al.   Computational and Theoretical Chemistry

Energetic and magnetic properties of chitosan with embedded Co clusters

(2010) Polina L. Tereshchuk   COMPUTATIONAL MATERIALS SCIENCE

Structural, energetic and magnetic properties of small Tin (n = 2–13) clusters: a density functional study

(2010) J. Medina et al.   EUROPEAN PHYSICAL JOURNAL B

Interplay between geometrical and electronic stability of neutral and anionic Cu13 clusters: a first-principles study

(2010) Q. Zeng et al.   EUROPEAN PHYSICAL JOURNAL D

DFT and GEGA genetic algorithm optimized structures of Cun ν (ν=±1,0,2; n=3-13) clusters

(2010) G. Guzmán-Ramírez et al.   EUROPEAN PHYSICAL JOURNAL D

Structural and magnetic properties of Ni n (n = 2–21) clusters

(2010) Q. L. Lu et al.   EUROPEAN PHYSICAL JOURNAL D

Probing the structural evolution of CuN−, N=9–20, through a comparison of computed electron removal energies and experimental photoelectron spectra

(2010) M. Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Tests of the RPBE, revPBE, τ-HCTHhyb, ωB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis

(2010) Ke Yang et al.   JOURNAL OF CHEMICAL PHYSICS

First-principles study of structural, electronic and magnetic properties of Co13−nMn (n=1, 2, M=Mn, V and Al) clusters

(2010) Jin Lv et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Structure and Spectroscopic Properties of Iron Oxides with the High Content of Oxygen: FeOnand FeOn−(n= 5−12)

(2010) G. L. Gutsev et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Magnetic properties of small Pt-capped Fe, Co, and Ni clusters: A density functional theory study

(2010) Sanjubala Sahoo et al.   PHYSICAL REVIEW B

Density functional theory investigation of3d,4d, and5d13-atom metal clusters

(2010) Maurício J. Piotrowski et al.   PHYSICAL REVIEW B

Adjusting magnetic moments of Sc13and Y13clusters by doping different X atom (X = Na, Mg, Al, Si, P)

(2009) Fu-Yang Tian et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A density-functional study of the vertical ionization potentials of the cluster Mn13

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

Physical and chemical characterization of Pt12−nCun clusters via ab initio calculations

(2009) José Mejía-López et al.   JOURNAL OF CHEMICAL PHYSICS

Study of the Structural and Electronic Properties of RhNand RuNClusters (N< 20) within the Density Functional Theory

(2009) F. Aguilera-Granja et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structural and Electronic Properties of Reduced Transition Metal Oxide Clusters, M3O8and M3O8−(M = Cr, W), from Photoelectron Spectroscopy and Quantum Chemical Calculations

(2009) Shenggang Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate Thermochemistry for Transition Metal Oxide Clusters

(2009) Shenggang Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ideal strength on clusters from first principles: the Ti13case

(2009) M Salazar Villanueva et al.   NANOTECHNOLOGY

Ab initio study of the structure and magnetism of atomic oxygen adsorbed Scn (n = 2–14) clusters

(2009) Jinlan Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Geometric and electronic structures of hydrogenated transition metal (Sc, Ti, Zr) clusters

(2009) T. J. Dhilip Kumar et al.   PHYSICAL REVIEW B

13-atom metallic clusters studied by density functional theory: Dependence on exchange-correlation approximations and pseudopotentials

(2009) J. P. Chou et al.   PHYSICAL REVIEW B

Ground and low-lying excitedC2vstates of FeO2-A challenge to computational methods

(2008) Friedrich Grein   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Density functional study of CO adsorption on Scn (n=2–13) clusters

(2008) Guangfen Wu et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic and geometrical structure of Mn13 anions, cations, and neutrals

(2008) G. L. Gutsev et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Structures and Energetics of the (TiO2)n(n= 1−4) Clusters and Their Anions

(2008) Shenggang Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Probing the Electronic and Structural Properties of Chromium Oxide Clusters (CrO3)n−and (CrO3)n(n= 1–5): Photoelectron Spectroscopy and Density Functional Calculations

(2008) Hua-Jin Zhai et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Periodic trends in the geometric structures of 13-atom metal clusters

(2008) Yan Sun et al.   PHYSICAL REVIEW B

Growth of Co isolated clusters in the gas phase: Experiment and molecular dynamics simulations

(2008) Sébastien Rives et al.   PHYSICAL REVIEW B

Comparativeab initiostudy of the structural, electronic, and magnetic trends of isoelectronic late3dand4dtransition metal clusters

(2008) F. Aguilera-Granja et al.   PHYSICAL REVIEW B

Structural, electronic, and magnetic properties of 13-, 55-, and 147-atom clusters of Fe, Co, and Ni: A spin-polarized density functional study

(2008) Ranber Singh et al.   PHYSICAL REVIEW B

Magnetism enhanced layer-like structure of small cobalt clusters

(2008) C. D. Dong et al.   PHYSICAL REVIEW B