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Chemical Communications : Chem Comm, ISSN 1359-7345, 01/2017, Volume 53, Issue 92, pp. 12469 - 12472
Herein, the control of a molecular rotor using hydrogen bonding guests is demonstrated. With a properly positioned phenol substituent, the N-arylimide rotors... 
Chemical bonds | Hydrogen bonds | Hydrogen bonding | Isomerization | Rotors
Journal Article
Chemical Communications, ISSN 1359-7345, 2017, Volume 53, Issue 92, pp. 12469 - 12472
Herein, the control of a molecular rotor using hydrogen bonding guests is demonstrated. With a properly positioned phenol substituent, the N-arylimide rotors... 
ROTATION | ATROPISOMERS | MACHINES | SUBSTITUENT | BRAKE | SERIES | PROMISE | BARRIER | STACKING INTERACTIONS | CHEMISTRY, MULTIDISCIPLINARY | SOLID-STATE
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 08/2016, Volume 18, Issue 32, pp. 22565 - 22572
Previous theoretical work on the ethanol-methanol dimer has been inconclusive in predicting the preferred hydrogen bond donor/acceptor configuration. Here, we... 
Fourier transforms | Splitting | Hydrogen bonds | Microwave spectrometers | Methyl alcohol | Physical chemistry | Dimers | Microwaves
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2019, Volume 21, Issue 6, pp. 3211 - 3217
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 07/2018, Volume 122, Issue 28, pp. 5945 - 5954
The enol form of dibenzoylmethane has been the subject of many experimental and theoretical studies, yet the symmetry and the spectral response of the OHO... 
MONTE-CARLO | ACETYLACETONE | ENOL FORMS | CRYSTAL-STRUCTURE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | BETA-DIKETONES | GAS-PHASE | CHEMISTRY, PHYSICAL | LOW-BARRIER | INFRARED-SPECTROSCOPY | PROTON-TRANSFER | MALONALDEHYDE
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2016, Volume 18, Issue 32, pp. 22565 - 22572
Previous theoretical work on the ethanol-methanol dimer has been inconclusive in predicting the preferred hydrogen bond donor/acceptor configuration. Here, we... 
STATES | INTERNAL-ROTATION BARRIER | ALCOHOL | SPECTROSCOPY | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ISOMERS | CHEMISTRY, PHYSICAL | BASIS-SETS | MICROWAVE-SPECTRUM | WATER
Journal Article
Chemistry Education Research and Practice, ISSN 1109-4028, 7/2014, Volume 15, Issue 3, pp. 276 - 285
Journal Article
BBA - Bioenergetics, ISSN 0005-2728, 03/2013, Volume 1827, Issue 3, pp. 387 - 394
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 02/2019, Volume 40, Issue 4, pp. 671 - 687
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 08/2015, Volume 21, Issue 32, pp. 11462 - 11474
The effect of fluorination on the conformational and hydrogen‐bond (HB)‐donating properties of a series of benzyl alcohols has been investigated experimentally... 
conformation analysis | hydrogen‐bond acidity | benzylic alcohols | fluorine | hydrogen-bond acidity | VAN | RECOGNITION | BARRIER | INTERNAL-ROTATION | ORGANOFLUORINE CHEMISTRY | CONFORMER | CHEMISTRY, MULTIDISCIPLINARY | CF2 GROUP | SPECTRA | C-H | ACCEPTOR | Alcohol | Infrared spectroscopy | Landscapes | Solvation | Mathematical analysis | Derivatives | Benzyl alcohol | Fluorination | Hydroxyl groups | Full Papers
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 12/2012, Volume 14, Issue 47, pp. 16349 - 16359
We present an investigation into the energetics associated with proton transfer in ionomeric fragments of the 3M (TM) perfluorosulfonic acid (PFSA) membrane at... 
PRIMARY HYDRATION | POLYMER ELECTROLYTE MEMBRANES | ELEMENTARY REACTIONS | PENDANT CHAIN | AB-INITIO | EXCHANGE MEMBRANES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FUEL-CELLS | SULFONIC-ACID | EXCESS PROTON | MOLECULAR-DYNAMICS SIMULATION | Membranes | Equivalence | Hydrogen bonds | Mathematical analysis | Barriers | Polytetrafluoroethylenes | Fragments | Ionomers
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 12/2009, Volume 113, Issue 52, pp. 15064 - 15077
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 11/2012, Volume 116, Issue 46, pp. 11180 - 11188
Ten formally symmetric anionic OHO hydrogen bonded complexes, modeling ASp/Glu amino acid side chain interactions in nonaqueous environment (CDF3/CDF2Cl... 
H BOND | MODEL SYSTEMS | ENZYMATIC CATALYSIS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | POLAR SOLUTION | CHEMISTRY, PHYSICAL | PHOTOACTIVE YELLOW PROTEIN | BASE COMPLEXES | HIV-1 PROTEASE | LOW-BARRIER | LOW-TEMPERATURE NMR | NEUTRON-DIFFRACTION DATA
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 03/2000, Volume 2, Issue 5, pp. 973 - 980
Ab initio calculations on over fifty hydrogen bond donor molecules, and their complexes with a reference hydrogen bond acceptor, are reported. Properties... 
CHARGE-DENSITY | TETRACHLOROMETHANE | PARTITION-COEFFICIENTS | PERMEABILITY | LOG K-VALUES | MOLECULAR-STRUCTURE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SOLUTE | BASICITY | BLOOD-BRAIN-BARRIER | DESCRIPTORS
Journal Article
ISSN 1520-5126, 2016
There has been considerable debate on the existence of a low-barrier hydrogen bond (LBHB) in the photoactive yellow protein (PYP). The debate was initially... 
Journal Article