Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
- Print ISSN
- Electronic ISSN
- Impact factor
- Usage rank
- Article count
- Free count
- Free percentage
- PDFs via platforms
- Gale, CSA, Proquest, Acm, and ACS
Comparative quantum mechanics/molecular mechanics (QM/MM) and density functional theory calculations on the oxo-iron species of taurine/alph...
We present here the first quantum mechanical/molecular mechanics (QM/MM) studies of taurine/alpha-ketoglutarate dioxygenase (TauD) enzymes. Our studies are focused on the chemical properties of the oxo-iron species and the effect of the protein environment on its structural and electronic behavior....
Environment effects on the CO vibrational shifts in erbium complexes: a quantum chemical study.
We will show how the vibrational shifts of this group, induced by the interactions between the carboxylate moiety and the metal center of the lanthanide complex, can be used for obtaining in a simple way information on the structure of the chemical environment surrounding the lanthanide ion....
Cation Environment of BaCeO
-Based Protonic Conductors: A Computational Study
Geometry calculations were performed on pure BaCeO(3) fragments and on Y- and In-doped derivatives. HF and DFT approaches were used to investigate monoclinic and orthorhombic structures. The computational methods, structural models, and electronic structure investigation protocols were tuned taking...
Gas-phase geometry optimization of biological molecules as a reasonable alternative to a continuum environment description: fact, myth, or f...
We analyze this widely used approximation, by comparing gas-phase-optimized geometries with geometries optimized with different PCM approaches (and considering different dielectric constants) for a representative data set of 20 very important biological molecules-the 20 natural amino acids. A total...
Quantum dynamics of electronic excitations in biomolecular chromophores: role of the protein environment and solvent.
We give the parameters for the spectral densities for a wide range of chromophores, proteins, and solvents. Expressions for the spectral density are derived for continuum dielectric models of the chromophore environment. There are contributions to the spectral density from each component of the envi...
The effects of hydrogen-bonding environment on the polarization and electronic properties of water molecules.
We generated ab initio electron densities of pure water clusters and hydrated serine and tyrosine. Quantum chemical topology enabled the study of a well-defined water molecule inside these clusters, by means of its volume, energy, and multipole moments. Intra- and intermolecular charge transfer was...
Cooperative effect of hydrogen-bonded chains in the environment of a pi --> pi* chromophore.
Laser resonant two-photon ionization UV spectra provide clear evidence that the effect of increasing the length of the hydrogen-bonded chain consisting of molecules such as NH(3), H(2)O, or CH(3)OH on the pi --> pi* excitations of cis-7-hydroxyquinoline (cis-7HQ) is strongly cooperative [ Thut ; et...
Ab initio study of hydrogen-bond formation between aliphatic and phenolic hydroxy groups and selected amino acid side chains.
Hydrogen bonding was studied in 24 pairs of isopropyl alcohol and phenol as one partner, and water and amino-acid mimics (methanol, acetamide, neutral and protonated imidazole, protonated methylalamine, methyl-guanidium cation, and acetate anion) as the other partner. MP2/6-31+G* and MP2/aug-cc-pvtz...
Isothermal decomposition of hydrogen peroxide dihydrate.
We present a new method of growing pure solid hydrogen peroxide in an ultra high vacuum environment and apply it to determine thermal stability of the dihydrate compound that forms when water and hydrogen peroxide are mixed at low temperatures. Using infrared spectroscopy and thermogravimetric analy...
On the calculations of interaction energies and induced electric properties within the polarizable continuum model.
We investigate the influence of a polarizable environment on the interaction energies and the interaction-induced (excess) static electric dipole properties for the selected model hydrogen-bonded complexes. The excess properties were estimated for water and hydrogen fluoride dimers using the supermo...