Reviews in Computational Chemistry, Volume 32. Группа авторов

Reviews in Computational Chemistry, Volume 32

silver nanoparticle. A...FIGURE 5 Pictorial representation of two finite chains with 8 Ag NPs of radi...FIGURE 6 The field intensity values are taken at identical positions in each...FIGURE 7 Field intensities along silver NP chains with varying interparticle...FIGURE 8 Absorption spectrum for Ag NP dimers with varying interparticle sep...FIGURE 9 Snapshot of charge distributions at one instance in time for a Ag N...FIGURE 10 In an adiabatic processes (a), the wavefunction of the entire syst...FIGURE 11 Number of trajectories in the excited (

) and ground state (

) at ...FIGURE 12 Variations in the energies of the LUMO to LUMO+5 orbitals (adiabat...FIGURE 13 Charge density of the active state in Figure 12 at various time st...FIGURE 14 (a) Adiabatic MO and (b) charge population of the PCBM‐PT system f...FIGURE 15 (a) Adiabatic MO and (b) charge population of the PCBM‐PT system, ...

3 Chapter 3FIGURE 1 Schematic temperature , density , frustration phase diagram for model ...FIGURE 2 (a) Stacking of diblock copolymer chains of two immiscible components ...FIGURE 3 Schematic representation of (a) spherical micelles, (b) cylindrical mic...FIGURE 4 (a) A simple cubic lattice model in which a central spin (ebook: red, p...FIGURE 5 (a) Effective Yukawa (dotted), depletion (dashed) and overall competi...FIGURE 6 Schematic representation of the two‐step thermodynamic integration ...FIGURE 7 (a) A two‐dimensional field

used for hexagonally packed cylinders...FIGURE 8 Schematic illustration of ghost particle/cluster switching between ...FIGURE 9 Comparison between conventional and cluster volume moves during com...FIGURE 10 A weakly first‐order order‐disorder transition (ODT) is characteri...FIGURE 11 A move of a virtual cluster (shaded) from state to , which breaks th...FIGURE 12 An

AVB move of particle

from the nonbonded region (of volume

FIGURE 13 (a) Evolution of the equation of state

given in Eq. [25] with de...FIGURE 14 Simulation phase diagram of the ANNNI model in the

‐

plane.^116,1...FIGURE 15

‐

phase diagram of the SWL model at

and

.¹¹⁷ Shaded areas ...

4 Chapter 4FIGURE 1 Freezing point of choline chloride (ChCl)‐urea DES system as a function...FIGURE 2 Schematic showing choline chloride (ChCl) and urea mixed in the rat...FIGURE 3 Illustration of a possible complex formation in reline DES (ChCl–urea i...FIGURE 4 Molecular structures of commonly used halide salts and hydrogen bond do...FIGURE 5 Optimized structures for selected DES systems: (top left) ChCl‐Urea (1 ...FIGURE 6 Ab initio calculations showing hydrogen bonds formed between glycerol m...FIGURE 7 Comparison of liquid density data obtained from simulations (solid symb...FIGURE 8 (a) Experimental and simulated viscosities from multiple FF combination...FIGURE 9 Average mean squared displacement as a function of time at (a) 298 K an...FIGURE 10 Calculated beta‐parameter as a function of time for CCU at (a) 298 K a...FIGURE 11 Radial distribution functions of selective interactions for (a) urea, ...FIGURE 12 Average fraction of H‐bonds of the type (a) NH–O=C and (b) NH–Cl−. ...FIGURE 13 CDF to examine hydrogen bonding interactions in the aqueous reline sys...FIGURE 14 CDFs for selected interactions in reline. FIGURE 15 Hydrogen bond lifetimes, tres, for selected atoms in CCLev system. ...FIGURE 16 Spatial distribution functions for (a) urea, (b) ethylene glycol, (c) ...