相关论文: Non-Covalent Dimerization after Enediyne Cyclizati…
Trehalose diesters exhibiting $\alpha$,$\omega$-unsaturation are glycolipids which can be easily polymerized by ADMET (acyclic diene metathesis) polymerization. In this paper, enzymatic esterification was performed to selectively esterify…
The influence of an external field acting differently on the two constituents of a binary colloidal mixture performing Brownian dynamics is investigated by computer simulations and a simple theory. In our model, one half of the particles…
This work reports a theoretical study of the gas phase unimolecular decomposition of cyclobutane, cyclopentane and cyclohexane by means of quantum chemical calculations. A biradical mechanism has been envisaged for each cycloalkane, and the…
A new model is proposed to explain coiling of myelins composed of fluid bilayers. This model allows the constituent bilayer cylinders of a myelin to be non-coaxial and the bilayer lateral tension to vary from bilayer to bilayer. The…
Pinning single molecules at desired positions can provide opportunities to fabricate bottom-up designed molecular machines. Using the combined approach of scanning tunneling microscopy and density functional theory, we report on tip-induced…
This master's thesis investigates the thermal and photochemical dehydrogenation of ethylbenzene (EB) to styrene on the rutile TiO$_{2}$(110) surface. A dual-methodological quantum chemical approach is used for this investigation. While…
We introduce the idea of {\it collisional models} for Brownian particles, in which a particle is sequentially placed in contact with distinct thermal environments and external forces. Thermodynamic properties are exactly obtained,…
Enzymes are nano-scale machines that have evolved to drive chemical reactions out of equilibrium in the right place at the right time. Given the complexity and specificity of enzymatic function, bottom-up design of enzymes presents a…
Leucine zippers are alpha helical monomers dimerized to a coiled coil structure. Various scenarios for dimerization span interaction of unstructured monomers that form alpha helices in the process of dimerization to preformed alpha helical…
First-principles calculations are performed to study the adsorption and dehydrogenation of ethylene on PdAu(001) bimetallic surfaces. The activation energies for C-H bond breaking of ethylene strongly depend on the ensemble effect.…
The molecular dynamics of solid benzene are extremely complex; especially below 77 K, its inner mechanics remain mostly unexplored. Benzene is also a prototypical molecular crystal that becomes energetically frustrated at low temperatures…
We present a quantum mechanical / molecular mechanics (QM/MM) to tackle chemical reactions with substantial molecular reorganization. For this, molecular dynamics simulations with smoothly switched interaction models are used to suggest…
We have observed reversible light-induced mechanical switching for a single organic molecule bound to a metal surface. Scanning tunneling microscopy (STM) was used to image the features of an individual azobenzene molecule on Au(111) before…
A Density Functional study predicting a heterogeneous-catalyzed reaction giving rise to biodiesel, was performed. Triacetin was used as a model of triglyceride in the presence of an Au(111) surface as the heterogeneous catalyst substrate.…
We report a convergent surface polymerization reaction scheme on Au(111), based on a triple aldol condensation, yielding a carbon-rich, covalent nanoporous two-dimensional network. The reaction is not self-poisoning and proceeds up to a…
The systems C$_6$H$_5$Cl, or C$_6$H$_5$Br, or 1-chloronaphthalene, or 1,2,4-trichlorobenzene, or 1-methylnaphthalene, or 1,2,4-trimethylbenzene + alkane have been investigated by means of the their excess molar properties, including, when…
The structural relaxation, potential energy states, and mechanical properties of a model glass subjected to thermal cycling are investigated using molecular dynamics simulations. We study a non-additive binary mixture which is annealed with…
The non-relativistic static and dynamic dipole polarizabilities of hydrogen atom experiencing a cylindrical confinement are investigated. Two methods based on B-Splines are used for the computations of the energies and wavefunctions. The…
The measured low initial sticking probability of oxygen molecules at the Al(111) surface that had puzzled the field for many years was recently explained in a non-adiabatic picture invoking spin-selection rules [J. Behler et al., Phys. Rev.…
Nuclear spin polarization induced by hyperfine interaction and the Edelstein effect due to strong spin-orbit interaction is investigated by quantum transport in Bi(111) thin film samples. The Bi(111) films are deposited on mica by van der…