Theoretical studies on the propulsive and explosive performance of strained polycyclic cage compounds

2017 ◽  
Vol 41 (3) ◽  
pp. 920-930 ◽  
Author(s):  
Lovely Mallick ◽  
Sohan Lal ◽  
Sasidharakurup Reshmi ◽  
Irishi N. N. Namboothiri ◽  
Arindrajit Chowdhury ◽  
...  
Keyword(s):  
Ab Initio ◽  
Molecular Modelling ◽  
Theoretical Studies ◽  
Cage Compounds ◽  
Explosive Performance ◽  
Polycyclic Cage Compounds ◽  
Carbon Based

Carbon-based cage compounds could be better candidates as propellant ingredients than the currently used ones as per molecular modellingab initiocalculations.

scholarly journals Proton Transport Mechanism and Pathways in the Superprotonic Phase of M3H(AO4)2 Solid Acids from Ab Initio Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Boris Merinov ◽  
Sergey Morozov
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Proton Transport ◽  
Transport Mechanism ◽  
Solid Acids ◽  
Ab Initio Molecular Dynamics ◽  
Theoretical Studies ◽  
Dynamics Simulations ◽  
Experimental And Theoretical Studies ◽  
Superprotonic Phase

The proton transport mechanism in superprotonic phases of solid acids is a subject of experimental and theoretical studies for a number of years. Despite this, details of the mechanism still...

scholarly journals Carbon tips for all-carbon single-molecule electronics

Nanoscale ◽  
2014 ◽  
Vol 6 (12) ◽  
pp. 6953-6958 ◽  
Author(s):  
Y. J. Dappe ◽  
C. González ◽  
J. C. Cuevas
Keyword(s):  
Ab Initio ◽  
Molecular Electronics ◽  
Single Molecule ◽  
Carbon Nanostructures ◽  
Molecular Junctions ◽  
Single Molecule Electronics ◽  
Single Molecule Junctions ◽  
Carbon Based

We present anab initiostudy of the use of carbon-based tips as electrodes in single-molecule junctions. We show that carbon tips can be combined with other carbon nanostructures to form all-carbon molecular junctions with molecules like benzene or C60. Results show that the use of carbon tips can lead to conductive molecular junctions and open new perspectives in all-carbon molecular electronics.

Understanding propyl cyanide and its isomers formation: ab initio study of the spectroscopy and reaction mechanisms

2019 ◽  
Vol 21 (42) ◽  
pp. 23375-23384 ◽  
Author(s):  
Boutheïna Kerkeni ◽  
Victoria Gámez ◽  
Maria Luisa Senent ◽  
Nicole Feautrier
Keyword(s):  
Ab Initio ◽  
Reaction Mechanisms ◽  
Galactic Center ◽  
Theoretical Studies ◽  
Ab Initio Study ◽  
Star Forming ◽  
Branched Structures ◽  
Experimental And Theoretical Studies

Recent detection of propyl cyanide (C3H7CN) toward the Galactic Center star-forming source Sagittarius B2(N) with both linear and branched structures has stimulated many experimental and theoretical studies.

Synthesis of gem-Difluoromethylenated Polycyclic Cage Compounds

2015 ◽  
Vol 80 (3) ◽  
pp. 1577-1592 ◽  
Author(s):  
Chonticha Masusai ◽  
Darunee Soorukram ◽  
Chutima Kuhakarn ◽  
Patoomratana Tuchinda ◽  
Chaveng Pakawatchai ◽  
...  
Keyword(s):  
Cage Compounds ◽  
Polycyclic Cage Compounds

scholarly journals Possibility of realizing superionic ice VII in external electric fields of planetary bodies

2020 ◽  
Vol 6 (21) ◽  
pp. eaaz2915 ◽  
Author(s):  
Zdenek Futera ◽  
John S. Tse ◽  
Niall J. English
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
Ab Initio ◽  
Electric Fields ◽  
State Of The Art ◽  
Ab Initio Molecular Dynamics ◽  
Theoretical Studies ◽  
Potential Candidate ◽  
External Electric Fields ◽  
Ice Phase

In a superionic (SI) ice phase, oxygen atoms remain crystallographically ordered while protons become fully diffusive as a result of intramolecular dissociation. Ice VII’s importance as a potential candidate for a SI ice phase has been conjectured from anomalous proton diffusivity data. Theoretical studies indicate possible SI prevalence in large-planet mantles (e.g., Uranus and Neptune) and exoplanets. Here, we realize sustainable SI behavior in ice VII by means of externally applied electric fields, using state-of-the-art nonequilibrium ab initio molecular dynamics to witness at first hand the protons’ fluid dance through a dipole-ordered ice VII lattice. We point out the possibility of SI ice VII on Venus, in its strong permanent electric field.

scholarly journals Proteomic analysis and molecular modelling characterize the iron-regulatory protein haemojuvelin/repulsive guidance molecule c

2013 ◽  
Vol 452 (1) ◽  
pp. 87-95 ◽  
Author(s):  
Mahta Nili ◽  
Larry David ◽  
Johannes Elferich ◽  
Ujwal Shinde ◽  
Peter Rotwein
Keyword(s):  
Ab Initio ◽  
Molecular Modelling ◽  
Electron Transfer Dissociation ◽  
Structural Information ◽  
Regulatory Protein ◽  
Structural Features ◽  
Single Chain ◽  
Disulfide Linkages ◽  
Repulsive Guidance Molecule ◽  
Guidance Molecule

HJV (haemojuvelin) plays a key role in iron metabolism in mammals by regulating expression of the liver-derived hormone hepcidin, which controls systemic iron uptake and release. Mutations in HJV cause juvenile haemochromatosis, a rapidly progressing iron overload disorder in humans. HJV, also known as RGMc (repulsive guidance molecule c), is a member of the three-protein RGM family. RGMs are GPI (glycosylphosphatidylinositol)-linked glycoproteins that share ~50% amino acid identity and several structural motifs, including the presence of 14 cysteine residues in analogous locations. Unlike RGMa and RGMb, HJV/RGMc is composed of both single-chain and two-chain isoforms. To date there is no structural information for any member of the RGM family. In the present study we have mapped the disulfide bonds in mouse HJV/RGMc using a proteomics strategy combining sequential MS steps composed of ETD (electron transfer dissociation) and CID (collision-induced dissociation), in which ETD induces cleavage of disulfide linkages, and CID establishes disulfide bond assignments between liberated peptides. The results of the present study identified an HJV/RGMc molecular species containing four disulfide linkages. We predict using ab initio modelling that this molecule is a single-chain HJV/RGMc isoform. Our observations outline a general approach using tandem MS and ab initio molecular modelling to define unknown structural features in proteins.

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