Results 211 to 220 of about 40,239 (260)

Suppressing Charge Recombination in DSSCs with ZrO₂ Compact Layers: Experimental Validation and Mathematical Modeling. [PDF]

Nanomaterials (Basel)
Yavuz Hİ, Ozenbas M.
europepmc   +1 more source

Seamless QM/MM Simulations via a GROMACS-CP2K Interface. [PDF]

J Chem Inf Model
Morozov D, Blau C, Schütt O, Mironov V, Proeme A, Judge H, Kühne TD, Hess B, Groenhof G.   +8 more
europepmc   +1 more source

Quantum Chemical Investigation of the Dimroth Rearrangement of 1-(5-Imino-4,5-dihydro-1H-1,2,3-triazol-1-yl)anthracene-9,10-dione. [PDF]

ChemistryOpen
Melnyk D, Shupeniuk V, Taras T, Kotsyubynsky V.   +3 more
europepmc   +1 more source

Light-Matter Interaction in Nano Systems: Fundamentals and Applications. [PDF]

Nanomaterials (Basel)
Fu Z, Huang L.
europepmc   +1 more source

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Quantum Chemical Modeling of Propellant Degradation

The Journal of Physical Chemistry A, 2023
An ab initio quantum chemical approach for the modeling of propellant degradation is presented. Using state-of-the-art bonding analysis techniques and composite methods, a series of potential degradation reactions are devised for a sample hydroxyl-terminated-polybutadiene (HTPB) type solid fuel.
Jorge L. Galvez Vallejo, Garrett M. Tow, Edward J. Maginn, Buu Q. Pham, Dipayan Datta, Mark S. Gordon   +5 more
openaire   +2 more sources

Quantum Chemical Modeling of the Cardiolipin Headgroup

The Journal of Physical Chemistry A, 2010
Cardiolipin is a key lipid component in many biological membranes. Proton conduction and proton-lipid interactions on the membrane surface are thought to be central to mitochondrial energy production. However, details on the cardiolipin headgroup structure are lacking and the protonation state of this lipid at physiological pH is not fully established.
M. DAHLBERG, A. MARINI, MENNUCCI, BENEDETTA, A. MALINIAK   +3 more
openaire   +2 more sources

Quantum Chemical Modeling of the Reduction of Quinones

The Journal of Physical Chemistry A, 2006
A systematic study of the redox properties of six parent quinones has been carried out using quantum chemistry methods. The reduction of the ortho (o-) and para (p-) isomers of benzoquinone and naphthoquinone, 9,10- anthraquinone and 9,10-phenantrenequinone to the corresponding hydroquinones and semiquinone radicals was investigated at the B3LYP/6-311 ...
J R Tobias, Johnsson Wass, Elisabet, Ahlberg, Itai, Panas, David J, Schiffrin   +3 more
openaire   +2 more sources

Recent Trends in Quantum Chemical Modeling of Enzymatic Reactions [PDF]

Journal of the American Chemical Society, 2017
The quantum chemical cluster approach is a powerful method for investigating enzymatic reactions. Over the past two decades, a large number of highly diverse systems have been studied and a great wealth of mechanistic insight has been developed using this technique. This Perspective reviews the current status of the methodology.
Fahmi Himo
exaly   +3 more sources

Polycyclohexanes: Quantum-chemical models

Russian Journal of Organic Chemistry, 2011
The steric and electronic structures of organic polymeric structures based on cyclohexane and dodecahydrophenalene were studied in terms of the density functional theory (B3LYP/6-31G*). The examined systems were found to be structurally stable, and their geometric parameters did not differ very strongly from those typical of diamond-like reference ...
T. B. Nguen, R. M. Minyaev, V. I. Minkin
openaire   +1 more source

Quantum Chemical Modeling in the Molecular Ecology

Developments in Environmental Modelling, 2012
Abstract Quantum chemical modeling of the electronic structure and evaluation of the total energy of several biological molecules important for the ecology have been carried out. The first example is represented by pheromone molecules of the gypsy moth and the Siberian silk moth and their responses to substances present in the forest and to ...
Felix Tomilin
exaly   +2 more sources