Si 2 C 5 H 2 isomers–search algorithms versus chemical intuition

K Thirumoorthy, AL Cooksy… - Physical Chemistry …, 2020 - pubs.rsc.org
The pros and cons of using search algorithms alone in identifying new geometries have
been discussed by using the Si2C5H2 elemental composition as an example. Within 30 kcal …

Possible lower energy isomer of carbon clusters Cn (n= 11, 12) via particle swarm optimization algorithm: Ab initio investigation

LT Shi, ZQ Wang, CE Hu, Y Cheng, J Zhu, GF Ji - Chemical Physics Letters, 2019 - Elsevier
The low energy structures of neutral carbon clusters C n (n= 11, 12) are predicted by means
of particle swarm optimization and quantum chemistry calculation. The energy and …

Swarm intelligence steers a global minima search of clusters bound on carbon nanostructures

C John, C Owais, A James… - The Journal of Physical …, 2020 - ACS Publications
A detailed exploration of the energy landscape is a necessary criterion for an efficient
structure prediction. Although computational power has increased many-folds in recent …

Difficulties and Virtues in Assessing the Potential Energy Surfaces of Carbon Clusters via DMBE Theory: Stationary Points of Cκ (κ = 2–10) at the Focal Point

CMR Rocha, J Li, AJC Varandas - The Journal of Physical …, 2019 - ACS Publications
The previously reported potential energy surfaces (PESs) of ground-state singlet C3 and
triplet C4 are here utilized as input for the construction of approximate cluster expansions for …

Charge inhomogeneity of carbon

ZF Liang, YQ Luo, HT Xue, FL Tang… - Journal of Physics …, 2020 - iopscience.iop.org
Charge distribution on every atom of carbon matter in four dimension forms (cluster,
fullerene, atomistic carbon chain, nanotube, graphene, surface and solid) was investigated …

CCSDT (Q)/CBS thermochemistry for the D5h→ D10h isomerization in the C10 carbon cluster: Getting the right answer for the right reason

A Karton, VS Thimmakondu - Chemical Physics Letters, 2018 - Elsevier
Abstract The D 5h→ D 10h isomerization in the C 10 carbon cluster is investigated at the
relativistic, all-electron CCSDT (Q)/CBS level. Previous high-level studies examined this …

Inhomogeneous charge distribution of simple substances

CD Wei, WX Li, WH Ye, FL Tang, HT Xue… - … Journal of Modern …, 2021 - World Scientific
Using density function theory calculation method, we investigated the charge distribution in
nano-or low-dimension materials and some high pressure three-dimensional solids in many …