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The Journal of Chemical Physics, ISSN 0021-9606, 11/2019, Volume 151, Issue 19, p. 194307
Messenger spectroscopy is a well-established method for recording infrared (IR) spectra of molecular ions. It relies upon the tagging of weakly bound atoms or... 
Infrared spectroscopy | Red shift | Helium atoms | Carbon dioxide | Atomic properties | Infrared spectra | Molecular ions | Helium | Charge distribution | Ion charge | Solvation | Spectrum analysis | Liquid helium | Stretching
Journal Article
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 10/2019, Volume 15, Issue 10, pp. 5628 - 5634
Dispersion interactions are commonly included in density functional theory (DFT) calculations through the addition of an empirical correction. In this study, a... 
ORGANIC-MOLECULES | VAN | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GRAPHENE | CHEMISTRY, PHYSICAL | ADSORPTION | SUPRAMOLECULAR CHEMISTRY | EXCITED-STATES | Damping | Organic chemistry | Graphene | Atomic interactions | Boron nitride | Density functional theory | Surface layers | Dispersion | Point charge
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 07/2019, Volume 151, Issue 3, p. 034104
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 01/2020
The charge distribution associated with individual components in functionalised ionic liquids (ILs) can be tuned by careful manipulation of the substituent... 
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 2018, Volume 20, Issue 40, pp. 25931 - 25938
The protonated water clusters present in the D-region of the ionosphere have been postulated to be formed from cluster ions such as O2+·(H2O)n and NO+·(H2O)n,... 
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 2018, Volume 20, Issue 44, pp. 28001 - 28010
Journal Article
ISSN 1359-7345, 10/2018, Volume 54, Issue 81, pp. 1143 - 1146
It has been demonstrated that bonding and interactions within ionic liquids (ILs) can be elegantly tuned by manipulation of structure and the introduction of... 
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 07/2019, Volume 726, pp. 62 - 68
The algebraic diagrammatic construction (ADC) scheme for the polarization propagator provides a series of methods for the calculation of electronically excited... 
CONFIGURATION-INTERACTION | APPROXIMATION | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SHELL MOLECULES | INFRARED-SPECTROSCOPY | DENSITY-FUNCTIONAL THEORY | CHARGE-TRANSFER | RAY-ABSORPTION SPECTRA | Green technology
Journal Article
ISSN 1463-9076, 10/2018, Volume 2, Issue 4, pp. 25931 - 25938
The protonated water clusters present in the D-region of the ionosphere have been postulated to be formed from cluster ions such as O 2 + ·(H 2 O) n and NO +... 
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 04/2018, Volume 148, Issue 14
The connection between specific features in the water X-ray absorption spectrum and X-rayemission spectrum (XES) and the local H-bond coordination is studied... 
Dynamic structural analysis | Asymmetric structures | Computer simulation | Elongated structure | Spectrum analysis | Molecular dynamics | Bonding strength | Absorption spectra
Journal Article
Chemical science, ISSN 2041-6520, 04/2019, Volume 10, Issue 13, p. 3723
A strategy for positioning, and loosely connecting, molecules in close proximity using mechanically interlocked handcuffs is described. The strategy is... 
Journal Article
Chemical Science, ISSN 2041-6520, 2019, Volume 10, Issue 13, pp. 3723 - 3732
A strategy for positioning, and loosely connecting, molecules in close proximity using mechanically interlocked handcuffs is described. The strategy is... 
CYCLOPHANE | ASSEMBLIES | SPECTROSCOPY | EXCIMER FORMATION | NAPHTHALENE DIIMIDES | STATE | STACKED PERYLENE-3,4/9,10-BIS(DICARBOXIMIDE) DIMERS | TEMPLATE | PERYLENE BISIMIDE DYES | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Chemical Reviews, ISSN 0009-2665, 07/2016, Volume 116, Issue 13, pp. 7551 - 7551
Here we present an overview of recent developments of X-ray and electron spectroscopy to probe water at different temperatures. Photon-induced ionization... 
Electronic structure | Phases | Absorption | Computer simulation | Ionization | X-rays | Electron spectroscopy | Hydrogen bonding
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 03/2015, Volume 119, Issue 12, p. 2902
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2019, Volume 21, Issue 26, pp. 13950 - 13958
The structural arrangement of small carboxylic acid molecules in the liquid phase remains a controversial topic. Some studies indicate a dominance of the... 
Potential energy | Quantum chemistry | Liquid phases | Vapor phases | Carboxylic acids | Helium | Isomers | Organic chemistry | Fluids | Acids | Hydrogen bonds | Liquid helium | Bonding strength | Dimers | Superfluidity | Acetic acid
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2018, Volume 20, Issue 40, pp. 25931 - 25938
The protonated water clusters present in the D-region of the ionosphere have been postulated to be formed from cluster ions such as O2+·(H2O)n and NO+·(H2O)n,... 
Perturbation theory | Water chemistry | Simulation | Clusters | Molecular dynamics | Boltzmann distribution | Charge transfer | Ionosphere
Journal Article
Chemical Communications : Chem Comm, ISSN 1359-7345, 01/2018, Volume 54, Issue 81, pp. 11403 - 11406
It has been demonstrated that bonding and interactions within ionic liquids (ILs) can be elegantly tuned by manipulation of structure and the introduction of... 
Electronic structure | Nuclear magnetic resonance--NMR | Ionic liquids | Ions | X ray photoelectron spectroscopy | Cations | Sulfur | Nitrogen | Functional groups
Journal Article
ISSN 1359-7345, 10/2018, Volume 54, Issue 85, pp. 1221 - 1224
Free-base phthalocyanine forms distinct interfacial phases and thin films on hexagonal boron nitride including a monolayer arrangement as determined using high... 
Journal Article
Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, ISSN 1089-5639, 03/2015, Volume 119, Issue 12, pp. 2902 - 2907
The electronic structure and photoinduced electron transfer processes in a K super(+) fluorescent sensor that comprises a 4-amino-naphthalimide derived... 
Solvents | Energy use | Fluorescence | Electron transfer | Density functional theory | Sensors | Excitation | Chemical compounds
Journal Article
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