Analysing oxygen reduction electrocatalysis on transition metal doped niobium oxide(110).

A good oxygen reduction reaction (ORR) catalyst should be stable and active under electrochemical reaction conditions. Niobium pentaoxide (NbO) is known to be stable under ORR conditions. However it has a large band gap, which makes conductivity a challenge during the reaction.

Opportunities and Challenges in Electrolytic Propylene Epoxidation.

Propylene oxide (PO) is an important chemical. So far, its synthesis protocol relies on expensive oxidants. In contrast, direct epoxidation of propylene (DEP) using molecular oxygen is considered ideal for PO synthesis.

Electrochemical oxidation of molecular nitrogen to nitric acid - towards a molecular level understanding of the challenges.

Nitric acid is manufactured by oxidizing ammonia where the ammonia comes from an energy demanding and non-eco-friendly, Haber-Bosch process. Electrochemical oxidation of N to nitric acid using renewable electricity could be a promising alternative to bypass the ammonia route. In this work, we discuss the plausible reaction mechanisms of electrochemical N oxidation (NOR) at the molecular level and its competition with the parasitic oxygen evolution reaction (OER).

Fullerene C as a potential carrier of ephedrine drug - a computational study of interactions and influence of temperature.

Interactions between fullerene C and a frequently used supplement for sport activities, ephedrine (EPH), have been studied in detail by a combination of density functional theory (DFT), time dependent DFT (TD-DFT) calculations, the symmetry-adapted perturbation theory (SAPT) approach and molecular dynamics (MD) simulations. Information about interaction energies and non-covalent interactions formed between C and EPH have been obtained by DFT calculations. TD-DFT calculations have been used in order to obtain UV/vis spectra and to check whether the presence of the EPH molecule produces significant changes in the spectrum.

Computational evaluation of the reactivity and pharmaceutical potential of an organic amine: A DFT, molecular dynamics simulations and molecular docking approach.

2-[N-(carboxymethyl)anilino] acetic acid (PIDAA) molecule has been spectroscopically characterized and computationally investigated for its fundamental reactive properties by a combination of density functional theory (DFT) calculations, molecular dynamics (MD) simulations and molecular docking procedure. A comparison drawn between the simulated and experimentally attained spectra by FT-Raman and FT-IR showed concurrence. The natural bond orbital (NBO) analysis enabled in comprehending the stability and charge delocalization in the title molecule.

Molecular docking studies, charge transfer excitation and wave function analyses (ESP, ELF, LOL) on valacyclovir : A potential antiviral drug.

Valacyclovir is the l-valyl ester prodrug of the antiviral drug acyclovir that exhibits activity against Herpes simplex virus types and varicella zoster virus. An explicit surface analysis on the title compound was carried out theoretically using the wavefunction analyser multiwfn software, inorder to study the reactivity of the compound. The input wavefunction files were generated by Gaussian 09W software using B3LYP/6-311++G(d,p) as the basis set.

Spectroscopic profiling (FT-IR, FT-Raman, NMR and UV-Vis), autoxidation mechanism (H-BDE) and molecular docking investigation of 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine by DFT/TD-DFT and molecular dynamics: A potential SSRI drug.

Spectroscopic profiling in terms of FT-IR, FT-Raman, UV-vis and NMR in addition to reactivity study by density functional theory (DFT) and molecular dynamics (MD) simulations of 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine (CHClN) have been discussed. In order to assign principal vibrational numbers, the Potential energy distribution (PED) analysis has been executed. Frontier molecular orbitals (FMOs) analysis in addition to the stabilization energy and natural hybrid orbital analysis has been done.

Quantum mechanical, spectroscopic and docking studies of 2-Amino-3-bromo-5-nitropyridine by Density Functional Method.

Experimental and theoretical investigations on the molecular structure, electronic and vibrational characteristics of 2-Amino-3-bromo-5-nitropyridine are presented. The vibrational frequencies were obtained by DFT/B3LYP calculations employing 6-311++G (d, p) basis set. This was compared with experimental FT-IR and FT-Raman spectral data.