Wei-Liang Zhu,†,‡ Xiao-Jian Tan,‡ Chum Mok Puah,*,† Jian-De Gu,‡ Hua-Liang Jiang,*,‡,§ Kai-Xian Chen,‡ Clifford E. Felder,§ Israel Silman,| and Joel L Sussman*,§ Chemical Process and Biotechnology Department, Singapore Polytechnic, 500 DoVer Road, Singapore 139651, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Shanghai Institutes for Biological Sciences, Chinese A...

The accurate first-principles prediction of the energetic properties of molecules and clusters from efficient semilocal density functionals is of broad interest. Here we study the performance of a non-empirical Tao-Mo (TM) density functional on binding energies and excitation energies of titanium dioxide and water clusters, as well as reaction barrier heights. To make a comparison, a combinatio...

A series of monocyclic planar inorganic compounds have been optimized at the B3LYP/6-311+G* level. GIAO-B3LYP nucleus-independent chemical shifts (NICS) profiles calculated in the perpendicular direction of each ring show that the series of analyzed compounds can be classified in three groups according to their aromatic, non-aromatic or antiaromatic character. Our results suggest exercising cau...

The density functional theory (DFT) based hybrid-method B3LYP has been used to study the interaction of the nitromethane molecule (CH3NO2) with the Au(111) surface. The perfect Au(111) surface has been represented by a rather large cluster model, Au22, that was in turn used to extract information about the preferred adsorption geometry of the CH3NO2 species. In order to extract energetic inform...

In this work, a functional approximation method for calculating the linear functional of the solution of second-kind Fredholm integral equations is developed. When the method is applied to the collocation method or to the multi-projection method, it generates approximations which exhibit superconvergence. © 2008 Elsevier Ltd. All rights reserved.

We verify the Goldstone theorem in the Gaussian functional approximation to the φ 4 theory with internal O(2) symmetry. We do so by reformulating the Gaussian approximation in terms of Schwinger-Dyson equations from which an explicit demonstration of the Goldstone theorem follows directly.

Robust stability and the guaranteed cost control problem are considered for discrete-time systems with time-varying delays from given intervals. A new construction of Lyapunov– Krasovskii functionals (LKFs), which has been recently introduced in the continuous-time case, is applied. To a nominal LKF, which is appropriate to the system with nominal delays, terms are added that correspond to the ...

We show how different functional interpretations can be combined via a multi-modal linear logic. A concrete hybrid of Kreisel’s modified realizability and Gödel’s Dialectica is presented, and several small applications are given. We also discuss how the hybrid interpretation relates to variants of Dialectica and modified realizability with non-computational quantifiers.

Matsuno et al.[1] modeled and simulated that multicellular patterning by the Drosophila Delta-Notch signaling pathway by using the software "Genomic Object Net" which was developed based on hybrid functional Petri net (HFPN) architecture. In this model, cellular formation is fixed throughout the simulation. This paper constructs an HFPN model of the Xenopus cell cycle pathway, which includes th...