In the present work, Quantum mechanical properties of three different organic compounds
[(2S)-1-(4-nitrophenyl) pyrrolidin-2-yl] methanol (NPPM), 2-(Methyl (4-nitrophenyl) nitro) …

The donor-π-acceptor ferrocene conjugated malononitrile dimer [C 5 H 5–Fe–C 5 H 4–C (H)
double bondC (CN)–C (NH 2)= C (CN) 2](1) has been synthesized and characterized with …

In this paper, we are interested in the relative stabilities of the possible isomeric structures of
the 5-aminopenta-2, 4-dienals which arise from the various possible configurations of the …

This paper describes the characterization of structural, energetic, and electric properties of
the molecular complexes between Orinoco belt resins through the application of …

This study focuses on the impact of substitutional positions on the nonlinear optical (NLO)
and photophysical properties of four novel chalcone derivatives (I–IV). The grown crystals …

The photochemistry of nitrophenols is a source of smog as nitrous acid is formed from their
photolysis. Nevertheless, computational studies of the photochemistry of these widespread …

En este trabajo se dedujo un nuevo conjunto de ecuaciones de diferencias finitas basadas
en la serie de Taylor para el cálculo de propiedades ópticas no lineales de sistemas …

Based on first-principles calculations, a decomposition scheme is proposed to investigate
the molecular site-specific first-order hyperpolarizability (β) responses by means of Hirshfeld …

A theoretical study of the solvatochromic shifts of para-nitrophenol (p NP) and para-
nitrophenolate anion (p NP–) in aqueous solution is presented using a QM/MM methodology …

The static dipole (hyper) polarizabilities (α, β and γ) of p-nitrophenylphospine (PNPhP), a
hypothetical Push-Pull organic molecule, were calculated using ab initio (HF, MP2, MP4) …