Results 21 to 30 of about 1,951,898 (293)
Unusual Structure-Energy Correlations in Intramolecular Diels–Alder Reaction Transition States [PDF]
, 2014 Detailed analysis of calculated data from an experimental/computational study of intramolecular furan Diels–Alder reactions has led to the unusual discovery that the mean contraction of the newly forming C-C σ-bonds from the transition state to the ...
Robert L. Rae +14 more
core +1 more source
Vibrational Assignments and Intramolecular Force Field of Trimethylaluminum [PDF]
Bulletin of the Chemical Society of Japan, 1965 Abstract A vacuum infrared cell for reactive or intermediate species has been devised by the use of polyethylene sheets as optical windows. The infrared spectra in the 4000–3100cm−1, 2500–1500 cm−1, 1250–750 cm−1 and 700–65 cm−1 regions can be measured with this liquid cell.
Teiichiro Ogawa +2 more
openaire +1 more source
Intramolecular Force Field of some Tetrahedral Molecules and Ions [PDF]
Zeitschrift für Naturforschung A, 1972 Abstract The orbital valence force field (OVFF), and the Urey-Bradley force field (UBFF) have been employed to calculate the force constants for six molecules and ions (AlCl 4 - , AlBr 4 - , AlI
B. B. Srivastava +3 more
openaire +1 more source
Development of an Electron-Atom Compton Scattering Apparatus Using a Picosecond Pulsed Electron Gun
Atoms, 2021 An apparatus has been developed for electron-atom Compton scattering experiments that can employ a pulsed laser and a picosecond pulsed electron beam in a pump-and-probe scheme. The design and technical details of the apparatus are described. Furthermore,
Yuichi Tachibana +3 more
doaj +1 more source
Intramolecular Azide to Alkene Cycloadditions for the Construction of Pyrrolobenzodiazepines and Azetidino-Benzodiazepines [PDF]
, 2014 The coupling of proline- and azetidinone-substituted alkenes to 2-azidobenzoic and 2-azidobenzenesulfonic acid gives precursors that undergo intramolecular azide to alkene 1,3-dipolar cycloadditions to give imine-, triazoline- or aziridine-containing ...
O'Gorman, Paul A +11 more
core +1 more source
Simulation of borosilicate glasses with non-constant force field molecular dynamics
Chimica Techno Acta, 2018 In this study the simulation of microscopical behavior of borosilicate glasses was conducted with non-constant force field molecular dynamics. The suggested model consists of classical pair potentials in the Buckingham form, long range Coulomb ...
Anton A. Raskovalov
doaj +1 more source
Quantum Zeno Suppression of Intramolecular Forces [PDF]
Physical Review Letters, 2017 We show that Born-Oppenheimer surfaces can intrinsically decohere, implying loss of coherence among constituent electronic basis states. We consider the example of interatomic forces due to resonant dipole-dipole interactions within a dimer of highly excited Rydberg atoms, embedded in an ultracold gas.
openaire +5 more sources
Frontiers in Chemistry, 2019 We theoretically investigate graphene layers, proposing them as membranes of subnanometer size suitable for CH4/N2 separation and gas uptake. The observed potential energy surfaces, representing the intermolecular interactions within the CH4/N2 gaseous ...
Jelle Vekeman +8 more
doaj +1 more source
On the
Journal of Computational Chemistry, 2020 AbstractFFLUX is a biomolecular force field under construction, based on Quantum Chemical Topology (QCT) and machine learning (kriging), with a minimalistic and physically motivated design. A detailed analysis of the forces within the kriging models as treated in FFLUX is presented, taking as a test example a liquid water model.
Anton Konovalov +2 more
openaire +5 more sources
Marine Drugs, 2021 Floating chirality restrained distance geometry (fc-rDG) calculations are used to directly evolve structures from NMR data such as NOE-derived intramolecular distances or anisotropic residual dipolar couplings (RDCs).
Stefan Immel +2 more
doaj +1 more source