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Prikaz rezultata 21-30 od 31
An improved AMBER force field for alpha,alpha-dialkylated peptides: intrinsic and solvent-induced conformational preferences of model systems
(Royal Soc Chemistry, Cambridge, 2013)
alpha,alpha-Dialkylated amino acid residues have acquired considerable importance as effective means for introducing backbone conformation constraints in synthetic peptides. The prototype of such a class of residues, namely ...
Supplementary information for: "Dissociative electron attachment and electronic excitation in Fe(CO)(5)"
(Royal Soc Chemistry, Cambridge, 2018)
Geometry of Fe(CO)5 (xyz coordinates); Excited states: Spin and dipole allowed transitions; Spin allowed, dipole forbidden transitions; Singlet-triplet transitions.
Ultrafast polaron-pair dynamics in a poly(3-hexylthiophene-2,5-diyl) device influenced by a static electric field: insights into electric-field-related charge loss
(Royal Society of Chemistry, 2019)
The generation and decay mechanisms of polaron pairs in organic semiconductor-based optoelectronic devices under operational conditions are relevant for a better understanding of photophysical processes affecting the device ...
Light-driven reduction of CO2: thermodynamics and kinetics of hydride transfer reactions in benzimidazoline derivatives
(Elsevier, 2022)
CO2 capture, conversion and storage belong to the holy grail of environmental science. We therefore explore an important photochemical hydride transfer reaction of benzimidazoline derivatives with CO2 in a polar solvent ...
Does aromaticity account for an enhanced thermodynamic stability? The case of monosubstituted azaborines and the stereoelectronic chameleonism of the NH2 group
(Royal Society of Chemistry (RSC), 2019)
This work was initiated by the increasing interest in BN/CC isosterism and by the long-lasting interest in the concepts of aromaticity and substituent effects. We have theoretically examined the aromaticity and stability ...
Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations
(Royal Soc Chemistry, Cambridge, 2013)
We report here computed spin-state energies and UV-Vis spectra for several transition metal complexes with a triazacyclononane ligand. Our results show that the spin ground-state is correctly obtained with either OPBE or ...
General treatment of the multimode Jahn-Teller effect: study of fullerene cations
(Royal Soc Chemistry, Cambridge, 2013)
A general model for the analysis of the Adiabatic Potential Energy Surfaces (APES) of the molecules that are subject to the multimode Jahn-Teller effect is presented. The method utilizes the information obtained by DFT ...
A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals
(Royal Soc Chemistry, Cambridge, 2014)
Density Functional Theory (DFT) was used to analyse and explain spin state energetics of first-row transition metals (Mn-II, Fe-II, Co-II; Cr-III, Mn-III, Fe-III, Co-III; Mn-IV) in polypyrazolylborato complexes. We explored ...
Selective adsorption of sulphur dioxide and hydrogen sulphide by metal–organic frameworks
(Royal Society of Chemistry (RSC), 2023)
The removal of highly toxic gasses such as SO2 and H2S is important in various industrial and environmental applications. Metal organic frameworks (MOFs) are promising candidates for the capture of toxic gases owing to ...
The effect of two types of dibenzoannulation of pentalene on molecular energies and magnetically induced currents
(Royal Society of Chemistry, 2019)
The effect of two types of dibenzo-fusion of pentalene in the singlet and triplet states on its molecular energies and magnetically induced ring currents was examined via density functional calculations. The isomerization ...