Conformational Equilibria of Peroxynitrous Acid in Water: A First-Principles Molecular Dynamics Study
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Recent progress in simulation methodologies and in computer power allow first-principles simulations of condensed systems with Born–Oppenheimer electronic energies obtained by quantum Monte Carlo methods. Computing free energies and therefore getting a qua ...
We study the phase diagram of an effective ion model of fully ionized hydrogen at ultra-high pressure. We assume that the protons interact with a screened Coulomb potential derived from a static linear response theory. This model accurately reproduces the ...
The function of biologically active molecules depends both on their structure and on their conformational dynamics. In solution, intramolecular interaction with the solvent will influence different biological processes, i.e. protein folding. However second ...
A combination of time-dependent density functional theory and Born-Oppenheimer molecular dynamics methods is used to investigate fragmentation of doubly charged gas-phase uracil in collisions with 100 keV protons. The results are in good agreement with ion ...
We applied density functional theory based on ultrasoft pseudopotentials to study the structural properties of Ir-4 clusters both in the gas phase and adsorbed on a MgO(100) surface. To resolve the discrepancy between experimental data which suggest a tetr ...
Results of a theoretical study on the properties of Ir4 clusters in the gas–phase and on oxide surfaces are presented. The work is based on density functional theory (DFT) within the generalized gradient approximation (GGA) and ultrasoft pseudopotentials. ...
We studied the phase behavior of a model binary mixture of eye lens crystallin proteins using first-order thermodynamic perturbation theory. The instability boundary, or spinodal surface, was found to be very sensitive to the strength of the attraction bet ...
The contribution of the solvation energies to the assembly of polynuclear helicates reduces the free energy of intermetallic repulsion, DEMM, in condensed phase to such an extent that stable D3-symmetrical tetranuclear lanthanide-containing triplestranded ...
Protonation of norbom-5-en-2-one gives 6-oxo-2-norbomyl cation (2) as most stable C7H9O+ cation. Quantum calculations at B3LYP/6-31G(d) level (gas phase, 1 atm, 25 degrees C) predict a C-s-structure for 2 that can be represented as an intramolecular pi-com ...
We report on microscopic observation of solvation by argon atoms of excited states of an ethylenic-like mol., TDMAE (tetrakis dimethylaminoethylene). Two exptl. methods were used: gas phase dynamics for the observation of the evolution through excited stat ...