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Graphene to fluorographene and fluorographane: A theoretical study
(2013-01-25)
We report here a fully reactive molecular dynamics study on the structural and dynamical aspects of the fluorination of graphene membranes (fluorographene). Our results show that fluorination tends to produce defective ...
Star polymers rupture induced by constant forces
(American Institute of Physics, 2014-10)
In this work, we study the breakage process of an unknotted three-arm star-shaped polymer when it is pulled from its free ends by a constant force. The star polymer configuration is described through an array of monomers ...
The Molecular Photo-Cell: Quantum Transport and Energy Conversion at Strong Non-Equilibrium
(Nature, 2015)
The molecular photo-cell is a single molecular donor-acceptor complex attached to electrodes and subject to
external illumination. Besides the obvious relevance to molecular photo-voltaics, the molecular photo-cell is
of ...
Cellulose-Builder: A toolkit for building crystalline structures of cellulose
(Wiley-blackwellMaldenEUA, 2012)
Theoretical ro-vibrational spectrum of CF+
(PERGAMON-ELSEVIER SCIENCE LTD, 2008-12-01)
We determined the energies for ro-vibrational transitions of fluoromethylidynium (CF+) using a numerical variational approach and a Potential Energy Function calculated with the internally contracted multireference, ...
Absolute configuration of lippifoliane and africanane derivatives
(American Chemical Society, 2005-05)
The absolute configuration of naturally occurring lippifoliane derivatives isolated from the widely used plant Lippia integrifolia was assigned by analysis of the circular dichroism data in combination with density functional ...
Computational study of configurational and vibrational contributions to the thermodynamics of substitutional alloys: The case of Ni3Al
(Amer Physical SocCollege PkEUA, 2010)
The subdomain structure of human serum albumin in solution under different pH conditions studied by small angle X-ray scattering
(Springer, 1995-01-01)
Small-angle X-ray scattering (SAXS) was used to study structural characteristics of human serum albumin (HSA) in solution under different pH conditions. Guinier analysis of SAXS results yielded values of the molecular ...