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Citadel
Documents Citadel
Replacing Nauticast AIS to Comnav Voyager X3 AIS
Documents Replacing Nauticast AIS to Comnav Voyager X3 AIS
The aromatic pathways of porphins, chlorins and bacteriochlorins
Documents The aromatic pathways of porphins, chlorins and bacteriochlorins
Aromatic pathways in thieno-bridged porphyrins: understanding the influence of the direction of the thiophene ring on the aromatic character
Documents Aromatic pathways in thieno-bridged porphyrins: understanding the influence of the direction of the thiophene ring on the aromatic character
Computational Studies of the Metal-Binding Site of the Wild-Type and the H46R Mutant of the Copper, Zinc Superoxide Dismutase
Documents Computational Studies of the Metal-Binding Site of the Wild-Type and the H46R Mutant of the Copper, Zinc Superoxide Dismutase
Ab initio determination of the induced ring current in aromatic molecules
Documents Ab initio determination of the induced ring current in aromatic molecules
Interpretation of the electronic absorption spectrum of free-base porphin using time-dependent density-functional theory
Documents Interpretation of the electronic absorption spectrum of free-base porphin using time-dependent density-functional theory
Insights into Magnetically Induced Current Pathways and Optical Properties of Isophlorins
Documents Insights into Magnetically Induced Current Pathways and Optical Properties of Isophlorins
C72: gaudiene, a hollow and aromatic all-carbon molecule
Documents C72: gaudiene, a hollow and aromatic all-carbon molecule
Stairway to the Conical Intersection:  A Computational Study of the Retinal Isomerization
Documents Stairway to the Conical Intersection:  A Computational Study of the Retinal Isomerization
Coupled-cluster calculations of spin-rotation constants
Documents Coupled-cluster calculations of spin-rotation constants
A density-functional-theory study of bacteriochlorophyll b
Documents A density-functional-theory study of bacteriochlorophyll b
An efficient algorithm to calculate three-electron integrals for Gaussian-type orbitals using numerical integration
Documents An efficient algorithm to calculate three-electron integrals for Gaussian-type orbitals using numerical integration
Spin and charge distribution in iron porphyrin models: A coupled cluster and density-functional study
Documents Spin and charge distribution in iron porphyrin models: A coupled cluster and density-functional study
Coupled-cluster and density functional theory studies of the electronic 0–0 transitions of the DNA bases
Documents Coupled-cluster and density functional theory studies of the electronic 0–0 transitions of the DNA bases
Magnetic-Shielding Calculations on Al 42- and Analogues. A New Family of Aromatic Molecules?
Documents Magnetic-Shielding Calculations on Al 42- and Analogues. A New Family of Aromatic Molecules?
The Aromatic Character of Magnesium Porphyrins
Documents The Aromatic Character of Magnesium Porphyrins
Construction of the two-electron contribution to the Fock matrix by numerical integration
Documents Construction of the two-electron contribution to the Fock matrix by numerical integration
Ab Initio Study of Nuclear Magnetic Shieldings and Ultraviolet Spectra for Hypothiocyanite and Its Isomers. The Molecular Structure of Hypothiocyanite
Documents Ab Initio Study of Nuclear Magnetic Shieldings and Ultraviolet Spectra for Hypothiocyanite and Its Isomers. The Molecular Structure of Hypothiocyanite
Density-Functional-Theory Studies of the Infrared Spectra of Titanium Carbide Nanocrystals
Documents Density-Functional-Theory Studies of the Infrared Spectra of Titanium Carbide Nanocrystals
Benchmarking the Approximate Second-Order Coupled-Cluster Method on Biochromophores
Documents Benchmarking the Approximate Second-Order Coupled-Cluster Method on Biochromophores