Silica surface features and their role in the adsorption of biomolecules: computational modeling and experiments

A Rimola, D Costa, M Sodupe, JF Lambert… - Chemical …, 2013 - ACS Publications
There are many reasons to report on silica interacting with biomolecules. The most obvious
one is that on the Earth's crust, oxygen and silicon are the most abundant atomic species …

Terahertz spectroscopy in polymer research: assignment of intermolecular vibrational modes and structural characterization of poly (3-hydroxybutyrate)

H Hoshina, S Ishii, S Yamamoto… - IEEE Transactions …, 2013 - ieeexplore.ieee.org
This paper reviews our recent spectroscopic study on poly (3-hydroxybutyrate)(PHB) for the
terahertz (THz) frequency region. Clear differences are observed between the absorption …

Formation mechanism of polycyclic aromatic hydrocarbons beyond the second aromatic ring

VV Kislov, AI Sadovnikov, AM Mebel - The Journal of Physical …, 2013 - ACS Publications
The formation mechanism of polycyclic aromatic hydrocarbons (PAH) with three fused
aromatic rings starting from naphthalene has been studied using accurate ab initio G3 (MP2 …

A New Generation of BnNn Rings as a Supplement to Boron Nitride Tubes and Cages

M Monajjemi, JE Boggs - The Journal of Physical Chemistry A, 2013 - ACS Publications
In B n N n cages or tubes, when the quasi-borazine rings are attached to each other through
a pair of common atoms of B and N, the bonding structure is named class A. On the other …

Why do sulfone-based electrolytes show stability at high voltages? Insight from density functional theory

Y Wang, L Xing, W Li, D Bedrov - The Journal of Physical …, 2013 - ACS Publications
Sulfone-based electrolytes have attracted a great attention due to their high oxidation
stability comparing to conventional carbonates. However, the ab initio calculated oxidation …

Correlated ab initio and electroanalytical study on inhibition behavior of 2-mercaptobenzothiazole and its thiole–thione tautomerism effect for the corrosion of steel …

M Gholami, I Danaee, MH Maddahy… - Industrial & …, 2013 - ACS Publications
The inhibition effect of 2-mercaptobenzothiazole (MBT) on the corrosion of steel (API 5L
X52) in 1 M H2SO4 was investigated by electrochemical and theoretical methods. The …

Molecular Simulation Studies on the Vapor–Liquid Phase Equilibria of Binary Mixtures of R-1234yf and R-1234ze(E) with R-32 and CO2

G Raabe - Journal of Chemical & Engineering Data, 2013 - ACS Publications
Different fluoropropenes are currently considered as refrigerants, either as pure compounds
or as components in low GWP (global warming potential) refrigerant mixtures. However …

Cluster size effects in the surface-enhanced Raman scattering response of Ag and Au nanoparticle aggregates: experimental and theoretical insight

JC Fraire, LA Pérez, EA Coronado - The Journal of Physical …, 2013 - ACS Publications
In this work we report the spectral evolution of the surface-enhanced Raman scattering
(SERS) response of biotin molecules that generate the assembly of Ag and Au nanospheres …

Photochemistry of C3Hp hydrocarbons in Titan's stratosphere revisited

E Hébrard, M Dobrijevic, JC Loison, A Bergeat… - Astronomy & …, 2013 - aanda.org
The description of C 3 hydrocarbon chemistry in current photochemical models of Titan's
atmosphere is found to be far from complete. We have carefully investigated the …

Exciton binding energy in small organic conjugated molecule

PK Nayak - Synthetic Metals, 2013 - Elsevier
For small organic conjugated molecules the exciton binding energy can be calculated
treating molecules as conductors, and is given by a simple relation BE≈ e2/(4πε0εR), where …