Noble gas encapsulated B40 cage

Noble Gas Encapsulated Endohedral Zintl Ions Ng@Pb122– and Ng@Sn122– (Ng = He, Ne, Ar, and Kr): A Theoretical Investigation

(2017) Pooja Sekhar et al.   Journal of Physical Chemistry C

Planar B38−and B37−clusters with a double-hexagonal vacancy: molecular motifs for borophenes

(2017) Qiang Chen et al.   Nanoscale

Cage-like B39+ clusters with the bonding pattern of σ + π double delocalization: new members of the borospherene family

(2017) Xiao-Yun Zhao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Aromatic cage-like B46: existence of the largest decagonal holes in stable atomic clusters

(2017) Truong Ba Tai et al.   RSC Advances

Structures, stabilities and spectral properties of borospherene B44− and metalloborospherenes MB440/− (M = Li, Na and K)

(2017) Shixiong Li et al.   Scientific Reports

A new chiral boron cluster B44 containing nonagonal holes

(2016) Truong Ba Tai et al.   CHEMICAL COMMUNICATIONS

Exohedral Complexation of B40, C60and Arenes with Transition Metals: A Comparative DFT Study

(2016) Naiwrit Karmodak et al.   Chemistry-An Asian Journal

Cage-like B40 +: a perfect borospherene monocation

(2016) Hai-Ru Li et al.   JOURNAL OF MOLECULAR MODELING

Dynamical behavior of boron clusters

(2016) Said Jalife et al.   Nanoscale

Competition between quasi-planar and cage-like structures in the B29− cluster: photoelectron spectroscopy and ab initio calculations

(2016) Hai-Ru Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Saturn-like charge-transfer complexes Li4&B36, Li5&B36+, and Li6&B362+: exohedral metalloborospherenes with a perfect cage-like B364− core

(2016) Wen-Juan Tian et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Encapsulation of small gas molecules and rare gas atoms inside the octa acid cavitand

(2016) Debdutta Chakraborty et al.   THEORETICAL CHEMISTRY ACCOUNTS

Structure and bonding of IrB12−: converting a rigid boron B12 platelet to a Wankel motor

(2016) Lei Liu et al.   RSC Advances

Breaking the Isolated Pentagon Rule by Encapsulating Xe2 in C60 : The Guest Defines the Shape of the Host

(2016) Said Jalife et al.   ChemistrySelect

Cage-Like B41+and B422+: New Chiral Members of the Borospherene Family

(2015) Qiang Chen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Confinement induced binding in noble gas atoms within a BN-doped carbon nanotube

(2015) Debdutta Chakraborty et al.   CHEMICAL PHYSICS LETTERS

Cucurbit[6]uril: A Possible Host for Noble Gas Atoms

(2015) Sudip Pan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

B11−: a moving subnanoscale tank tread

(2015) Ying-Jin Wang et al.   Nanoscale

B28: the smallest all-boron cage from an ab initio global search

(2015) Jijun Zhao et al.   Nanoscale

Dynamical behavior of Borospherene: A Nanobubble

(2015) Gerardo Martínez-Guajardo et al.   Scientific Reports

Experimental and Theoretical Evidence of an Axially Chiral Borospherene

(2014) Qiang Chen et al.   ACS Nano

B182−: a quasi-planar bowl member of the Wankel motor family

(2014) Diego Moreno et al.   CHEMICAL COMMUNICATIONS

Confinement of (HF) 2 in C n ( n = 60, 70, 80, 90) cages

(2014) Munmun Khatua et al.   CHEMICAL PHYSICS LETTERS

Movement of Ng 2 molecules confined in a C 60 cage: An ab initio molecular dynamics study

(2014) Munmun Khatua et al.   CHEMICAL PHYSICS LETTERS

Confinement induced binding of noble gas atoms

(2014) Munmun Khatua et al.   JOURNAL OF CHEMICAL PHYSICS

B38: an all-boron fullerene analogue

(2014) Jian Lv et al.   Nanoscale

Observation of an all-boron fullerene

(2014) Hua-Jin Zhai et al.   Nature Chemistry

NBO 6.0: Natural bond orbital analysis program

(2013) Eric D. Glendening et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Unravelling phenomenon of internal rotation in B13+ through chemical bonding analysis

(2011) Gerardo Martínez-Guajardo et al.   CHEMICAL COMMUNICATIONS

Multiwfn: A multifunctional wavefunction analyzer

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

B19−: An Aromatic Wankel Motor

(2010) J. Oscar C. Jiménez-Halla et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

A Combined Charge and Energy Decomposition Scheme for Bond Analysis

(2009) Mariusz P. Mitoraj et al.   Journal of Chemical Theory and Computation

Bond Paths Are Not Chemical Bonds

(2009) Richard F. W. Bader   JOURNAL OF PHYSICAL CHEMISTRY A

He@Mo6Cl8F6: A Stable Complex of Helium

(2009) Wenli Zou et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Implications of Symmetry of the External Potential on Bond Paths

(2008) Erick Cerpa et al.   CHEMISTRY-A EUROPEAN JOURNAL

Influence of Endohedral Confinement on the Electronic Interaction between He atoms: A He2@C20H20Case Study

(2008) Erick Cerpa et al.   CHEMISTRY-A EUROPEAN JOURNAL

Applications of natural orbitals for chemical valence in a description of bonding in conjugated molecules

(2008) Mariusz Mitoraj et al.   JOURNAL OF MOLECULAR MODELING

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS