O(N3) scaling of two-electron integrals during molecular geometry optimizationdoi:10.1063/1.467065OptimizationAb initio calculationsMolecular structureAbstract We propose an optimization technique designed specifically for molecular structureoptimization performed on an ab initio level. This gradient‐based ...
Fig.3b shows examples of generated C7N1O1H11isomers for two target values as well as the respective HOMO-LUMO gap distributions. In both cases, the majority of generated isomers exhibit gap values close to the respective target (±1 eV), i.e., outside of the range observed for these ...
O. Emergence and persistence of collective cell migration on small circular micropatterns. Phys. Rev. Lett. 114, 228102 (2015). Article PubMed CAS Google Scholar Rolli, C. G. et al. Switchable adhesive substrates: revealing geometry dependence in collective cell behavior. Biomaterials 33, 2409...
Spectra of high-symmetry molecules contain fine and superfine level cluster structure related to J-tunneling between hills and valleys on rovibronic energy surfaces (RES). Such graphic visualizations help disentangle multi-level dynamics, selection rules
Apart from this, there are several other methods like random walk algorithms (e.g., CONFGEN), MD simulations (MOE), distance geometry based (RDKIT), and knowledge-based (CORINA) algorithms for efficient conformational sampling of small molecules (Labute, 2010; Riniker & Landrum, 2015; Watts ...
The chemical structures of these compounds were fully identified using MALDI-TOF, FT-IR,1H NMR, TGA and DSC techniques, magnetic susceptibility measurements helped to determine the exact geometry of the complexes under study. The dissociation constants of the ligands were evaluated by analyzing their...
(Fig.3). The QM/MM models that were built using the density functional theory on LPMO belonging to the AA9 family fromThermoascus aurantiacusshed light on the geometry and coordination chemistry of the reactive oxygen with Cu(II) atom. The results indicated that the formation of the complex ...
geometry and dimensions of these conduits allow efficient transport of the respiratory fluid media (air and blood) while granting large respiratory surface area, thin blood–gas (tissue) barrier, and large pulmonary capillary blood volume, foremost features that determine the diffusing capacity of the...
In particular, we can describe a molecular boundary surface by a set of four-dimensional (4D) points {q i = (x i , y i , z i , c i )}, where x i , y i , and z i denote three geometry coordinates and c i is the corresponding charge value. The inner distance can be ...
dependent on changes in geometry induced by lattice vibrations due to their Coulombic/long-range nature ( ∝ r−3) compared to the exponential sensitivity of electronic couplings. In the hopping regime (large barriers) coupling fluctuations are beneficial for the localized exciton to overcome ...