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2016, 1st ed. 2016, SpringerBriefs in molecular science, ISBN 3319278843, 85
This brief is based on computations performed on unary neutral and charged iron clusters, binary iron clusters, and iron clusters interacting with carbon and... 
Chemistry | Chemical engineering | Theoretical and Computational Chemistry | Industrial Chemistry/Chemical Engineering | Physical Chemistry | Nanotechnology | Iron
eBook
The Journal of Physical Chemistry C, ISSN 1932-7447, 02/2018, Volume 122, Issue 5, pp. 3168 - 3175
The initial steps in the growth of quantum platelets from the wurtzite-type (CdSe)34 clusters are simulated using density functional theory with the... 
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2018, Volume 20, Issue 7, pp. 4636 - 4640
Femtosecond pump–probe measurements of the nerve agent simulant dimethyl methylphosphonate (DMMP) demonstrate the preparation of a robust coherent vibrational... 
Dimethyl | Femtosecond | Adiabatic flow | Decontamination | Ionization | Oscillations | Chemical warfare | Cations | Biological & chemical weapons
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 09/2003, Volume 107, Issue 36, pp. 7013 - 7023
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 03/2019, Volume 123, Issue 10, pp. 6276 - 6283
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 11/2019, Volume 123, Issue 45, pp. 9693 - 9700
Perfluorobenzenes are reactive species with the lowest magnesium metalation barriers among all hexahalobenzenes. This fact makes them good candidates for the... 
FUNCTIONALIZATION | FLUOROARENES | MG-MG | CARBON | AB-INITIO | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY, PHYSICAL | BASIS-SET | F BOND ACTIVATION | MOLECULES
Journal Article
ISSN 1463-9076, 10/2019, Volume 21, Issue 39, pp. 21746 - 21752
A theoretical study of geometrical structures and electronic properties of niobium-doped boron clusters is performed using the CALYPSO approach for the global... 
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 04/2018, Volume 148, Issue 13, p. 134305
Monosubstituted nitrotoluenes serve as important model compounds for nitroaromatic energetic molecules such as trinitrotoluene. This work investigates the... 
Physics - Chemical Physics
Journal Article
International Journal of Hydrogen Energy, ISSN 0360-3199, 01/2018, Volume 43, Issue 4, pp. 2307 - 2326
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 05/2018, Volume 148, Issue 17, p. 179901
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 04/2018, Volume 148, Issue 13, p. 134305
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 10/2016, Volume 37, Issue 28, pp. 2527 - 2536
Geometrical and electronic structures of the neutral and singly negatively charged Fe6On and Fe7Om clusters in the range of 1 ≤ n ≤ 20 and 1 ≤ m ≤ 24,... 
polarizability | antiferromagnetic state | electron affinity | iron oxide cluster | superhalogen | Superhalogen | Iron oxide cluster | Polarizability | Electron affinity | Antiferromagnetic state | Ferromagnetism | Iron compounds | Ferric oxide | Analysis
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2018, Volume 20, Issue 48, pp. 30376 - 30383
Modification of properties of boron nanoparticles by doping with transition metals presents a challenging problem because the number of isomers of both doped... 
STRUCTURAL TRANSITION | ELECTRONIC-PROPERTIES | B-N | AB-INITIO | PLANAR STRUCTURES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | IRON | BASIS-SET | QUASI-PLANAR | DOUBLE-HEXAGONAL VACANCY | PHOTOELECTRON-SPECTROSCOPY
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 10/2010, Volume 133, Issue 14, pp. 144301 - 144301-8
A systematic density functional theory based study of the structure and spectroscopic properties of neutral and negatively charged M X n clusters formed by a... 
STABILITY | AB-INITIO | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ELECTRON-AFFINITIES | ATOMS | BINDING-ENERGIES | SUPERHALOGEN ANIONS X | PHOTOELECTRON-SPECTROSCOPY
Journal Article
ISSN 1463-9076, 2/2018, Volume 2, Issue 7, pp. 4636 - 464
Femtosecond pump-probe measurements of the nerve agent simulant dimethyl methylphosphonate (DMMP) demonstrate the preparation of a robust coherent vibrational... 
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY C, ISSN 1932-7447, 03/2019, Volume 123, Issue 10, pp. 6276 - 6283
Binary boron-based compounds are expected to possess unique molecular architecture and chemical bonding. Here, we explore how incorporation of a valence... 
TRANSITION | DRUM | MATERIALS SCIENCE, MULTIDISCIPLINARY | B-11(-) | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | 2-DIMENSIONAL BORON | POLYMORPHISM
Journal Article
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