B80 and B101–103 clusters: Remarkable stability of the core-shell structures established by validated density functionals

Dispersion corrections in the boron buckyball and nanotubes

(2011) Rosi N. Gunasinghe et al.   APPLIED PHYSICS LETTERS

Encapsulation of Small Base Molecules and Tetrahedral/Cubane-Like Clusters of Group V Atoms in the Boron Buckyball: A Density Functional Theory Study

(2011) Jules Tshishimbi Muya et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structural Stability of Boron Clusters with Octahedral and Tetrahedral Symmetries

(2011) Wataru Hayami et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Study on the Regioselectivity of the B80Buckyball in Electrophilic and Nucleophilic Reactions Using DFT-Based Reactivity Indices

(2011) Jules Tshishimbi Muya et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ring currents in boron and carbon buckyballs, B80 and C60

(2011) David E. Bean et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The leapfrog principle for boron fullerenes: a theoretical study of structure and stability of B112

(2011) Jules Tshishimbi Muya et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Low-energy boron fullerenes: Role of disorder and potential synthesis pathways

(2011) Pascal Pochet et al.   PHYSICAL REVIEW B

Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon

(2011) Sandip De et al.   PHYSICAL REVIEW LETTERS

Icosahedral B12-containing core–shell structures of B80

(2010) Hui Li et al.   CHEMICAL COMMUNICATIONS

Boron fullerenes with 32–56 atoms: Irregular cage configurations and electronic properties

(2010) Lu Wang et al.   CHEMICAL PHYSICS LETTERS

Gold Sulfide Nanoclusters: A Unique Core-In-Cage Structure

(2010) De-en Jiang et al.   CHEMISTRY-A EUROPEAN JOURNAL

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Structural manifestation of the delocalization error of density functional approximations: C4N+2 rings and C20 bowl, cage, and ring isomers

(2010) Tim Heaton-Burgess et al.   JOURNAL OF CHEMICAL PHYSICS

B80and Other Medium-Sized Boron Clusters: Core−Shell Structures, Not Hollow Cages

(2010) Jijun Zhao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Unusually Stable B100Fullerene, Structural Transitions in Boron Nanostructures, and a Comparative Study of α- and γ-Boron and Sheets

(2010) C. Özdoğan et al.   Journal of Physical Chemistry C

A concentric planar doubly π-aromatic B19− cluster

(2010) Wei Huang et al.   Nature Chemistry

Structural and electronic stability of a volleyball-shapedB80fullerene

(2010) Xiao-Qian Wang   PHYSICAL REVIEW B

First-principles study of boron sheets and nanotubes

(2010) Hui Tang et al.   PHYSICAL REVIEW B

Insights on the Atomic and Electronic Structure of Boron Nanoribbons

(2010) Sumit Saxena et al.   PHYSICAL REVIEW LETTERS

Density Functional Study of Physical and Chemical Properties of Nano Size Boron Clusters: Bn (n = 1320)

(2009) Murat Atis et al.   CHINESE JOURNAL OF CHEMICAL PHYSICS

Thermochemistry and Electronic Structure of Small Boron Clusters (Bn,n= 5−13) and Their Anions

(2009) Truong Ba Tai et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ca-Coated Boron Fullerenes and Nanotubes as Superior Hydrogen Storage Materials

(2009) Ming Li et al.   NANO LETTERS

Optical and magnetic properties of boron fullerenes

(2009) Silvana Botti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Face-centered-cubicK3B80andMg3B80metals: Covalent and ionic bondings

(2009) Qing-Bo Yan et al.   PHYSICAL REVIEW B

Quantum Monte Carlo studies of covalent and metallic clusters: Accuracy of density functional approximations

(2009) C. R. Hsing et al.   PHYSICAL REVIEW B

Dipole polarizability of isovalent carbon and boron cages and fullerenes

(2009) Rajendra R. Zope et al.   PHYSICAL REVIEW B

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Low-lying isomers of the B9− boron cluster: The planar molecular wheel versus three-dimensional structures

(2008) Li-Li Pan et al.   JOURNAL OF CHEMICAL PHYSICS

The Boron Buckyball and Its Precursors: An Electronic Structure Study

(2008) Arta Sadrzadeh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Photoelectron Spectroscopic and Theoretical Study of B16−and B162−: An All-Boron Naphthalene

(2008) Alina P. Sergeeva et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Probing Properties of Boron α-Tubes byAb InitioCalculations

(2008) Abhishek K. Singh et al.   NANO LETTERS

Family of boron fullerenes: General constructing schemes, electron counting rule, andab initiocalculations

(2008) Qing-Bo Yan et al.   PHYSICAL REVIEW B

Erratum:B80Fullerene: AnAb InitioPrediction of Geometry, Stability, and Electronic Structure [Phys. Rev. Lett.98, 166804 (2007)]

(2008) Nevill Gonzalez Szwacki et al.   PHYSICAL REVIEW LETTERS

Stuffing Improves the Stability of Fullerenelike Boron Clusters

(2008) Dasari L. V. K. Prasad et al.   PHYSICAL REVIEW LETTERS