Results 31 to 40 of about 2,313,045 (347)
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
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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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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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The Effect of Crystal Contact Forces on Protein Intramolecular Dynamics [PDF]
Biophysical Journal, 2015 Increasingly time resolved X-ray crystallography and solid state NMR have been employed to characterize dynamics. In the advent of X-ray free electron sources at Stanford (LCLS), and Hamburg (European XFEL) there is a strong push to extend time-resolved measurements.
Mengyang Xu +2 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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Intramolecular dynamics. I. Curvilinear normal modes, local modes, molecular anharmonic Hamiltonian, and application to benzene [PDF]
, 1991 The Hamiltonian based on curvilinear normal modes and local modes (CNLM) is discussed using Wilson's exact vibrational Hamiltonian as basis, the CNLM representation diagonalizing only the normal mode block of FG matrix in curvilinear internal coordinates.
Klippenstein, Stephen J. +2 more
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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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Antibacterial Studying of Silver Nanoparticles Synthesized by Chemical Reduction Method Using Different Stabilized Concentrations [PDF]
Journal of Applied Sciences and Nanotechnology, 2022 Silver nanoparticles were prepared by the chemical reduction method. Silver nitrate was taken as a metal precursor and sodium borohydride as a reducing agent with polyvinyl alcohol (PVA) stabilizers of different concentrations, polyvinylpyrrolidone (PVP).
Zahraa Ghazi +3 more
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Microscopic mechanisms of thermal and driven diffusion of non rigid molecules on surfaces [PDF]
, 2002 The motion of molecules on solid surfaces is of interest for technological applications such as catalysis and lubrication, but it is also a theoretical challenge at a more fundamental level.
A. Fasolino +19 more
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Intramolecular dynamics. III. Theoretical studies of the CH overtone spectra for benzene [PDF]
, 1992 The electronic states of the ionic excimer Ar + + 2 are calculated using ab initio multireference configuration interaction and effective core pseudopotentials.
Marcus, R. A., Zhang, Yongfeng
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