[PDF][PDF] Ab initio molecular dynamics: Theory and implementation
D Marx, J Hutter - Modern methods and algorithms of quantum …, 2000 - juser.fz-juelich.de
Up to this point, the electronic structure method to calculate the ab initio forces rIh jHej i was
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …
A DFT/TDDFT interpretation of the ground and excited states of porphyrin and porphyrazine complexes
A comprehensive treatment is given of the electronic excitation spectra of Mg, Zn and Ni
complexes of porphyrin and porphyrazine using time-dependent density functional theory …
complexes of porphyrin and porphyrazine using time-dependent density functional theory …
Electronic structure and bonding in metal porphyrins, metal= Fe, Co, Ni, Cu, Zn
MS Liao, S Scheiner - The Journal of chemical physics, 2002 - pubs.aip.org
A systematic theoretical study of the electronic structure and bonding in metal meso-
tetraphenyl porphines MTPP, M= Fe, Co, Ni, Cu, Zn has been carried out using a density …
tetraphenyl porphines MTPP, M= Fe, Co, Ni, Cu, Zn has been carried out using a density …
Equilibrium geometries and electronic structure of iron− porphyrin complexes: A density functional study
We have performed density functional theory (DFT) calculations of iron− porphyrin (FeP) and
its complexes with O2, CO, NO, and imidazole (Im). Our fully optimized structures agree well …
its complexes with O2, CO, NO, and imidazole (Im). Our fully optimized structures agree well …
Role of the heme active site and protein environment in structure, spectra, and function of the cytochrome P450s
GH Loew, DL Harris - Chemical Reviews, 2000 - ACS Publications
Heme proteins are a class of biologically important macromolecules that have a unique,
common active site: an ironrprotoporphyrin-IX complex shown in Figure 1. This “heme” unit …
common active site: an ironrprotoporphyrin-IX complex shown in Figure 1. This “heme” unit …
Theoretical studies in palladium and platinum molecular chemistry
A Dedieu - Chemical Reviews, 2000 - ACS Publications
The chemistry of palladium and platinum is one of the most extensive and versatile fields of
chemistry. This results from the fact that these two metals can very easily form adducts with …
chemistry. This results from the fact that these two metals can very easily form adducts with …
Global and local aromaticity in porphyrins: An analysis based on molecular geometries and nucleus‐independent chemical shifts
MK Cyrañski, TM Krygowski… - Angewandte Chemie …, 1998 - Wiley Online Library
COMMUNICATIONS Page 1 COMMUNICATIONS Angew. Chem. Int. Ed. 1998, 37, No. 1/2
WILEY-VCH Verlag GmbH, D-69451 Weinheim, 1998 1433-7851/98/3701-0177 $ 17.50+.50/0 …
WILEY-VCH Verlag GmbH, D-69451 Weinheim, 1998 1433-7851/98/3701-0177 $ 17.50+.50/0 …
Controlled metalation of self‐assembled porphyrin nanoarrays in two dimensions
We report a bottom‐up approach for the fabrication of metallo‐porphyrin compounds and
nanoarchitectures in two dimensions. Scanning tunneling microscopy and tunneling …
nanoarchitectures in two dimensions. Scanning tunneling microscopy and tunneling …
Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation
We present a theoretical investigation of electronic and optical properties of free-base
porphyrins based on density functional theory and many-body perturbation theory. The …
porphyrins based on density functional theory and many-body perturbation theory. The …
Photodynamic therapy of aluminum phthalocyanine tetra sodium 2-mercaptoacetate linked to PEGylated copper–gold bimetallic nanoparticles on colon cancer cells
This work reports for the first time on the synthesis, characterization, and photodynamic
therapy efficacy of the novel aluminium (III) chloride 2 (3), 9 (10), 16 (17), 23 (24)-tetrakis …
therapy efficacy of the novel aluminium (III) chloride 2 (3), 9 (10), 16 (17), 23 (24)-tetrakis …