Results 21 to 30 of about 37,778 (278)
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.
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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
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Modeling molecular ensembles with gradient-domain machine learning force fields [PDF]
, 2023 Gradient-domain machine learning (GDML) force fields have shown excellent accuracy, data efficiency, and applicability for molecules with hundreds of atoms, but the employed global descriptor limits transferability to ensembles of molecules.
Alexandre, Tkatchenko +4 more
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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
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Semi-interpenetrating polymer networks based on N-isopropylacrylamide and 2-acrylamido-2-methylpropane sulfonic acid for intramolecular force-compensated sensors [PDF]
, 2020 Stimulus-responsive hydrogels are swellable polymers that take up a specific volume depending on a measured variable present in solution. Hydrogel-based chemical sensors make use of this ability by converting the resulting swelling pressure, which depends
Binder, Simon +3 more
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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
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Research Progress on Acid Resistance Modification of Enzymes and Application in Ochratoxin A Degradation [PDF]
Shipin Kexue, 2023 Proteases have the advantages of high catalytic efficiency and strong specificity, which are widely used in food, chemical, medicine and other industrial fields.
ZHAO Zitong, ZHANG Zhenzhen, ZHANG Haoxiang, RUAN Li, LIANG Zhihong, WANG Honglei
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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 (AlCl4 -, AlBr4 -, AlI4 -, Til4 - , Os16O4 , and Os18O4).
B. B. Srivastava +3 more
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Intramolecular force mapping at room temperature using Non-Contact Atomic Force Microscopy [PDF]
, 2023 Scanning Probe Microscopy (SPM) methods allow for investigations on the molecular and atomistic scale in real space. While Scanning Tunneling Microscopy (STM) images the electronic structure of a molecular sample, its chemical structure can be resolved ...
Brown, Timothy James
core
Visualizing Intramolecular Dynamics of Membrane Proteins [PDF]
, 2022 Membrane proteins play important roles in biological functions, with accompanying allosteric structure changes. Understanding intramolecular dynamics helps elucidate catalytic mechanisms and develop new drugs.
Inamasu, Rena +31 more
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