Kinetic Stability of Si2C5H2 Isomer with a Planar Tetracoordinate Carbon Atom

Autor: Krishnan Thirumoorthy, Vijayanand Chandrasekaran, Andrew L. Cooksy, Venkatesan S. Thimmakondu

Publikováno v: Chemistry, Vol 3, Iss 1, Pp 13-27 (2020)

Dissociation pathways of the global minimum geometry of Si2C5H2 with a planar tetracoordinate carbon (ptC) atom, 2,7-disilatricyclo[4.1.0.01,3]hept-2,4,6-trien-2,7-diyl (1), have been theoretically investigated using density functional theory and cou

Externí odkaz: https://doaj.org/article/8f62e157419a4a3ba4b2626aec28d5e8

Ligand unbinding mechanisms and kinetics for T4 lysozyme mutants from τRAMD simulations

Autor: Rebecca C. Wade, Daria B. Kokh, Ariane Nunes-Alves

Publikováno v: Current Research in Structural Biology, Vol 3, Iss, Pp 106-111 (2021)
Current Research in Structural Biology

The protein-ligand residence time, τ, influences molecular function in biological networks and has been recognized as an important determinant of drug efficacy. To predict τ, computational methods must overcome the problem that τ often exceeds the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b8350bfa9970efc30111bd4c0ca50f21
https://doi.org/10.1016/j.crstbi.2021.04.001

Unravelling the electronic nature of the radiative cooling of cobalt clusters

Autor: Klavs Hansen, Kristien Peeters, Ewald Janssens, Piero Ferrari, Peter Lievens

In this paper, we report on the experimental determination of photon emission rates of laser-excited cobalt clusters, ${{\mathrm{Co}}_{n}}^{+}$ ($n=5--23$), deduced from fragmentation mass spectrometry and metastable decay fractions. The rates are so

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0d2a1948196b18f7a0737dc6ccaafb5c
https://lirias.kuleuven.be/handle/123456789/681591

Hydrogen Bonding of Ammonia with (H,OH)-Si(001) Revealed by Experimental and Ab Initio Photoelectron Spectroscopy

Autor: Stéphane Carniato, Jean-Jacques Gallet, Elena Magnano, François Rochet, Fabrice Bournel, Federica Bondino, Alfredo Pasquarello, Florence Lim, Oleg V. Yazyev, Lucía Pérez Ramírez

Publikováno v: The journal of physical chemistry. A 124 (2020): 5378–5388. doi:10.1021/acs.jpca.0c03458
info:cnr-pdr/source/autori:Ramirez, Lucia Perez; Gallet, Jean-Jacques; Bournel, Fabrice; Lim, Florence; Carniato, Stephane; Rochet, Francois; Yazyev, Oleg, V; Pasquarello, Alfredo; Magnano, Elena; Bondino, Federica/titolo:Hydrogen Bonding of Ammonia with (H,OH)-Si(001) Revealed by Experimental and Ab Initio Photoelectron Spectroscopy/doi:10.1021%2Facs.jpca.0c03458/rivista:The journal of physical chemistry. A/anno:2020/pagina_da:5378/pagina_a:5388/intervallo_pagine:5378–5388/volume:124

Combining experimental and ab initio core-level photoelectron spectroscopy (periodic DFT and quantum chemistry calculations), we elucidated how ammonia molecules bond to the hydroxyls of the (H,OH)-Si(001) model surface at a temperature of 130 K. Ind

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::78417b3fd80dc113dea6350cd8241b80

Shock wave and modelling study of the dissociation pathways of (C2F5)3N

Autor: J. Troe, Arne Thaler, K. Hintzer, Carlos J. Cobos, E. Tellbach, L. Sölter

Publikováno v: Physical Chemistry Chemical Physics
SEDICI (UNLP)
Universidad Nacional de La Plata
instacron:UNLP
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET

The thermal decomposition of perfluorotriethylamine, (C2F5)3N, was investigated in shock waves by monitoring the formation of CF2. Experiments were performed over the temperature range of 1120-1450 K with reactant concentrations between 100 and 1000

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5ef3a968fcb9d858116a8ffce66bcaeb
http://sedici.unlp.edu.ar/handle/10915/138682