Curved Pi-Conjugation, Aromaticity, and the Related Chemistry of Small Fullerenes (<C60) and Single-Walled Carbon Nanotubes
The successive discoveries of fullerenes1 and carbon nanotubes2 (CNTs) around 1990
triggered a hot wave of scientific research to explore the properties and applications of these …
triggered a hot wave of scientific research to explore the properties and applications of these …
[PDF][PDF] Small carbon clusters: spectroscopy, structure, and energetics
A Van Orden, RJ Saykally - Chemical reviews, 1998 - academia.edu
The study of pure carbon molecules has engaged great interest for many decades. 1
Molecules of this kind were first detected in astrophysical sources over a century ago and …
Molecules of this kind were first detected in astrophysical sources over a century ago and …
Automatic generation of auxiliary basis sets
GL Stoychev, AA Auer, F Neese - Journal of chemical theory and …, 2017 - ACS Publications
A procedure was developed to automatically generate auxiliary basis sets (ABSs) for use
with the resolution of the identity (RI) approximation, starting from a given orbital basis set …
with the resolution of the identity (RI) approximation, starting from a given orbital basis set …
Structure and Stability of Boron Nitrides: Isomers of B12N12
DL Strout - The Journal of Physical Chemistry A, 2000 - ACS Publications
A number of recent studies have explored the energetics of intermediate-sized clusters, such
as small fullerenes. For example, the isomer energies of C20 have proven difficult to …
as small fullerenes. For example, the isomer energies of C20 have proven difficult to …
Electron correlation effects in molecules
K Raghavachari, JB Anderson - The Journal of Physical Chemistry, 1996 - ACS Publications
There has been dramatic progress in the development of electron correlation techniques for
the accurate treatment of the structures and energies of molecules. In this review, we give …
the accurate treatment of the structures and energies of molecules. In this review, we give …
Structure and stability of molecular carbon: importance of electron correlation
JC Grossman, L Mitas, K Raghavachari - Physical review letters, 1995 - APS
The electronic structure of medium-size molecular carbon is determined by a variety of
methods, including density functional, quantum chemistry, and quantum Monte Carlo …
methods, including density functional, quantum chemistry, and quantum Monte Carlo …
The extraordinary gravity of three atom 4π-components and 1, 3-dienes to C20-nXn fullerenes; a new gate to the future of Nano technology
SA Siadati, S Rezazadeh - Scientiae Radices, 2022 - yadda.icm.edu.pl
A quick glance to the adsorption, sensing, and energy storage abilities of C20 fullerene and
its derivatives indicate that this small carbon cluster may have extraordinary properties …
its derivatives indicate that this small carbon cluster may have extraordinary properties …
Mechanism of fullerene formation
NS Goroff - Accounts of chemical research, 1996 - ACS Publications
In 1985, Kroto et al. made the surprising discovery that C60+ was unusually stable among
the gas-phase carbon ions produced by laser vaporization of graphite. 1 They hypothesized …
the gas-phase carbon ions produced by laser vaporization of graphite. 1 They hypothesized …
The integral‐direct coupled cluster singles and doubles model
H Koch, A Sánchez de Merás, T Helgaker… - The Journal of …, 1996 - pubs.aip.org
An efficient and highly vectorized implementation of the coupled cluster singles and doubles
(CCSD) model using a direct atomic integral technique is presented. The minimal number of …
(CCSD) model using a direct atomic integral technique is presented. The minimal number of …
Accelerating the prediction of large carbon clusters via structure search: Evaluation of machine-learning and classical potentials
From as small as single carbon dimers up to giant fullerenes or amorphous nanometer-sized
particles, the large family of carbon nanoclusters holds a complex structural variability that …
particles, the large family of carbon nanoclusters holds a complex structural variability that …