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Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2018, Volume 20, Issue 27, pp. 18718 - 18728
In recent years, magnetic or electric field induced modulations on the electronic environment of single molecular systems are common practice. In this... 
Covalence | Electronic structure | Electronic devices | Graphene | Electron spin | Molecular chains
Journal Article
RSC Advances, ISSN 2046-2069, 2018, Volume 8, Issue 20, pp. 10964 - 10974
We employed first-principles methods to elaborate doping induced electronic and magnetic perturbations in one-dimensional zigzag graphene nanoribbon (ZGNR)... 
STATE | TRANSPORT-PROPERTIES | HALF-METALLICITY | AROMATICITY PATTERNS | CHEMISTRY, MULTIDISCIPLINARY | First principles | Boron | Density of states | Graphene | Mathematical analysis | Superlattices | Doping | Magnetism | Nitrogen | Tuning | Magnetic properties
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 03/2019, Volume 123, Issue 11, pp. 6717 - 6724
We have employed dispersion-corrected density functional theory (DFT-D)-based calculations to elucidate the adsorption behavior of Iron(II) phthalocyanine on... 
ELECTRONIC-PROPERTIES | APPROXIMATION | FORCE | SPINTRONICS | NANORIBBONS | FIELD | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | MAGNETIC-PROPERTIES
Journal Article
03/2018, Volume 8, Issue 2, pp. 1964 - 1974
We employed first-principles methods to elaborate doping induced electronic and magnetic perturbations in one-dimensional zigzag graphene nanoribbon (ZGNR)... 
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2018, Volume 20, Issue 27, pp. 18718 - 18728
In recent years, magnetic or electric field induced modulations on the electronic environment of single molecular systems are common practice. In this... 
TRANSITION | STATES | BOTTOM-UP FABRICATION | NANORIBBONS | SIZE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SURFACE | CHEMISTRY, PHYSICAL | EDGES | CHARGE-TRANSFER | QUANTUM DOTS
Journal Article
10/2017, Volume 7, Issue 74, pp. 4664 - 46614
We have systematically elucidated the electronic and spin dependent behavior of far-edge doped zigzag graphene nanoribbons from a DFT based first principles... 
Journal Article
Nature Communications, ISSN 2041-1723, 12/2018, Volume 9, Issue 1, pp. 2831 - 9
Nitrogen doping of graphene significantly affects its chemical properties, which is particularly important in molecular sensing and electrocatalysis... 
FUNCTIONALIZATION | IRON PHTHALOCYANINE | CARBON | FE-PHTHALOCYANINE | COVALENT | FIELD | MULTIDISCIPLINARY SCIENCES | NITROGEN | GAS | ADSORPTION | MOLECULES | Atomic force microscopy | Image resolution | Orbitals | Spin transition | Iron | Nitrogen | Electron spin | Molecular chains | Organic chemistry | Microscopy | Graphene | Dopants | Chemical properties | Coordination compounds | Electron density
Journal Article
Journal Article
RSC Advances, ISSN 2046-2069, 2018, Volume 8, Issue 20, pp. 10964 - 10974
We employed first-principles methods to elaborate doping induced electronic and magnetic perturbations in one-dimensional zigzag graphene nanoribbon (ZGNR)... 
Journal Article
RSC Advances, ISSN 2046-2069, 2017, Volume 7, Issue 74, pp. 46604 - 46614
We have systematically elucidated the electronic and spin dependent behavior of far-edge doped zigzag graphene nanoribbons from a DFT based first principles... 
STATE | CHEMISTRY, MULTIDISCIPLINARY | TRANSPORT
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 10/2013, Volume 117, Issue 41, pp. 21539 - 21550
The present study describes an alternative and computationally cost-effective theoretical approach to explore the interaction of nucleobases with different... 
DNA BASES | LOCAL HARD | MOLECULAR-ORBITAL METHODS | MATERIALS SCIENCE, MULTIDISCIPLINARY | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | DESCRIPTORS | CHEMICAL-REACTIONS | GLOBAL ELECTROPHILICITY | NUCLEIC-ACID BASES | SET MODEL CHEMISTRY | GAS-PHASE
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 08/2015, Volume 119, Issue 31, pp. 17940 - 17953
The thermodynamic and kinetic aspects associated with the intetaction of small gold dusters (Au-n, = 3-6) with nudeobases are assessed using a density... 
CYCLOADDITION REACTIONS | LOCAL HARD | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | SINGLE-STRANDED-DNA | QUANTITATIVE-ANALYSIS | TRANSITION-ELEMENTS | GAS-PHASE | CHEMICAL-REACTIVITY | SOFT ACIDS | SURFACE-PLASMON RESONANCE | MANY-ELECTRON SYSTEMS
Journal Article
Journal Article
Journal of Fluorescence, ISSN 1053-0509, 11/2016, Volume 26, Issue 6, p. 2177
To access, purchase, authenticate, or subscribe to the full-text of this article, please visit this link: http://dx.doi.org/10.1007/s10895-016-1913-1 A... 
Specific gravity | Density functionals | Fluorescence | Sensors
Journal Article
Journal of Fluorescence, ISSN 1053-0509, 11/2016, Volume 26, Issue 6, pp. 2177 - 2185
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY C, ISSN 1932-7447, 06/2019, Volume 123, Issue 23, pp. 14712 - 14724
Graphene and its derivatives are useful building blocks for the bottom-up assembly of advanced functional materials. Noncovalently functionalized graphene... 
MOLECULAR-DYNAMICS | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | ADSORPTION | DFT | REDUCTION | FORCE | NANOTUBES | CHARGE-TRANSFER | EFFICIENT | ELECTRONIC-STRUCTURE | INSIGHTS
Journal Article
Dalton transactions (Cambridge, England : 2003), ISSN 1477-9226, 02/2015, Volume 44, Issue 8, pp. 3724 - 3727
An azide (-N3) group attached at the -ortho carbon atom to the aniline moiety of 2-anilino-4,6-di-tert-butylphenol formed a diradical-containing Co(II) complex... 
Journal Article
Chemical Physics, ISSN 0301-0104, 06/2016, Volume 472, pp. 218 - 228
[Display omitted] •Kinetic and thermodynamic aspects of the interaction between fullerene (C32) and SWCNT using CDASE scheme.•Role of symmetry of fullerenes as... 
NanoBud | MD simulation | DFRT | Binding energy | CDASE scheme | Transition state | TOTAL ENERGIES | MOLECULAR-ORBITAL METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BERRYS PHASE | DESCRIPTORS | SET MODEL CHEMISTRY | ACETALIZATION | SYSTEMS | HARDNESS | C-60 | THIOACETALIZATION | Thermodynamics | Analysis | Nanotubes | Force and energy
Journal Article
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