Ab initio energy landscape of LiF clusters

The Journal of Chemical Physics
K DollM Jansen

Abstract

A global search for possible LiF cluster structures is performed up to (LiF)(8). The method is based on simulated annealing, where all the energies are evaluated on the ab initio level. In addition, the threshold algorithm is employed to determine the energy barriers for the transitions among these structures, for the cluster (LiF)(4), again on the ab initio level, and the corresponding tree graph is obtained.

References

Feb 7, 1997·Science·M E TuckermanM Parrinello
Oct 15, 1988·Physical Review A: General Physics·K H Hoffmann, P Sibani
Feb 1, 1995·Physical Review. B, Condensed Matter·M PrencipeV R Saunders
May 15, 1996·Physical Review. B, Condensed Matter·P Amara, J E Straub
Nov 25, 1985·Physical Review Letters·R Car, M Parrinello
Oct 19, 2001·Faraday Discussions·J P DoyeS I Simdyankin
Dec 26, 2001·Chemical Reviews·M Hargittai
Oct 19, 2002·Angewandte Chemie·Martin Jansen
Sep 18, 2004·Journal of Computational Chemistry·C M Zicovich-WilsonR Dovesi
Dec 27, 2005·The Journal of Physical Chemistry. B·Aurora CostalesA Martín Pendás
Jan 3, 2008·Physical Chemistry Chemical Physics : PCCP·K DollM Jansen
Mar 14, 2008·Chemical Reviews·Riccardo FerrandoRoy L Johnston
Nov 26, 2008·Nature Materials·Scott M Woodley, Richard Catlow
Jan 13, 2010·Physical Chemistry Chemical Physics : PCCP·C Richard A CatlowScott M Woodley

❮ Previous
Next ❯

Citations

Apr 7, 2016·Journal of Chemical Theory and Computation·Sridhar NeelamrajuJ Christian Schön
Dec 13, 2012·The Journal of Chemical Physics·Xun-Lei DingSheng-Gui He
Mar 1, 2012·The Journal of Physical Chemistry. C, Nanomaterials and Interfaces·Francisco A Fernandez-LimaMarco Antonio Chaer Nascimento
Jul 2, 2014·Physical Chemistry Chemical Physics : PCCP·Dominik Oschetzki, Guntram Rauhut
Jul 16, 2014·Physical Chemistry Chemical Physics : PCCP·M R FarrowS M Woodley
Jun 23, 2016·Physical Chemistry Chemical Physics : PCCP·Denis S TikhonovVladimir V Rybkin
Aug 20, 2010·Acta Crystallographica. Section A, Foundations of Crystallography·Martin JansenJ Christian Schön
Mar 15, 2019·Chemistry : a European Journal·Felipe FantuzziMarco Antonio Chaer Nascimento
Oct 23, 2017·The Journal of Chemical Physics·Sridhar NeelamrajuJ Christian Schön
Apr 16, 2011·Angewandte Chemie·Klaus Doll, Martin Jansen
Jan 23, 2013·Chemistry, an Asian Journal·A KulkarniM Jansen
Dec 6, 2011·Physical Chemistry Chemical Physics : PCCP·S NeelamrajuM Jansen
Jan 19, 2012·Physical Chemistry Chemical Physics : PCCP·Marko HaerteltJoachim Sauer
Nov 9, 2010·The Journal of Physical Chemistry. B·A KulkarniM Jansen
May 9, 2012·The Journal of Physical Chemistry. a·Rafael Pacheco-ContrerasAlvaro Posada-Amarillas

❮ Previous
Next ❯

Software Mentioned

CRYSTAL06
SYMMOL

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.