We report for the first time a new methodology to determine molecular configurations of a large molecular complex in a dynamical process on a metal surface by combining time-resolved tunneling spectroscopy (I-t) and density functional theory calculation (DFT). Two examples, (t-Bu)4-ZnPc and FePc, representing molecular rotation and lateral diffusion on Au(111) surfaces, respectively, were appli...

chemical hardness (), absolute electronegativity (), and electrophilicity () have importantapplications in inorganic chemistry. these concepts are defined quantitatively as � � �� � ����,� � �� � ����, � � ������where i is the ionization energy and a is the electron affinity. in thisstudy, graphical method was used to see the relation of electron configuration with chemicalhardness, absolute...

a tandem agv configuration connects all cells of a manufacturing area by means of non-overlapping, sin-gle-vehicle closed loops. each loop has at least one additional p/d station, provided as an interface between adjacent loops. this study describes the development of three tabu search algorithms for the design of tandem agv systems. the first algorithm was developed based on the basic definiti...

in 2005, a. abdollahi and a. rejali, studied the relations betweenparadoxical decomposition and configuration for semigroups. in thepresent paper, we introduce one other concept of amenability typeon semigroups and groups which includes amenability of semigroupsand inner-amenability of groups. we have extend the previous knownresults to semigroups and groups satisfying this concept.

Cementitious materials are an excellent example of a composite material with complex hierarchical features and random features that range from nanometer (nm) to millimeter (mm) scale. Multi-scale modeling of complex material systems requires starting from fundamental building blocks to capture the scale relevant features through associated computational models. In this paper, molecular dynamics...

Ab initio molecular dynamics simulations have been performed on the water/Pt interface. When the surface is neutral, water is found to form a contact layer directing its O atom toward the surface, i.e., O-down configuration. When the surface is negatively biased, the contact layer shows a significant structural change. The O-down configuration is converted mostly to the H-down configuration. As...

We extend our ab initio molecular dynamics methods to more exact wave functions, including complete active space multiconfiguration self-consistent-field (CASSCF) and full configuration interaction (full CI) wave functions. These extensions are critical for describing properly the dynamics of bond formation/ dissociation and isomerization, as we illustrate here by examining the bond dissociatio...

By comparison with results of full configuration-interaction and large-scale multireference configuration-interaction calculations, it is shown that the widely used RMP2 and RMP4 methods fail to describe even qualitatively the structure and kinetic stability of theO:+ dication, an isoelectronic analogue of molecular nitrogen. A barrier todissociation of more than 200 kJ mol-’ completely disappe...