The modeling and simulation of physical systems is of key importance in many areas of science and engineering, and thus can benefit from high-quality software tools. In previous research we have demonstrated how functional programming can form the basis of an expressive language for causal hybrid modeling and simulation. There is a growing realization, however, that a move toward non-causal mod...

The possible conformations in the most stable structure of cyclophosphamide were investigated at the DFT-B3LYP and MP2/6-311G** levels of calculation. The axial structure is calculated to be lower in energy than the equatorial form of cyclophosphamide by 5 (MP2) to 6 (DFT) kcal mol−1 because of a very weak anomeric effect and weak conjugation. Further it is the same structure as the one found i...

The ab initio molecular structures and vibrational frequencies for several transition metal heptoxides X2O7 n2 (n ˆ 0, 2, 4) were calculated using effective core potentials at the HF and DFT (B3LYP) levels. The relative merits of different valence basis set arrangements were tested by comparison with experimental results available, in particular with gas-phase Re2O7 molecular structure and vibr...

We apply functional approximation techniques to obtain features from online data and use these features to train support vector machines (SVMs) for online mathematical symbol classification. We show experimental results and comparisons with another SVM-based system trained using features used in the literature. The experimental results show that the SVM trained using features from functional ap...

With recent advances in the use of deep networks for complex reinforcement learning (RL) tasks which require large amounts of training data, ensuring sample efficiency has become an important problem. In this work we introduce a novel method to detect environment symmetries using reward trails observed during episodic experience. Next we provide a framework to incorporate the discovered symmetr...

This article shows how different functional interpretations can be combined into what we term hybrid functional interpretations. These hybrid interpretations work on the setting of a multi-modal linear logic. Functional interpretations of intuitionistic logic can be combined via Girard’s embedding of intuitionistic logic into linear logic. We first show how to combine the usual Kreisel’s modifi...

Theoretical calculations on the gas-phase thermal decomposition of dimethyldiazirine, diethyldiazirine and difluorodiazirine have been carried out using ab initio composite methods CBS-QB3 and G3, and DFT CAM-B3LYP, MPW1PW91, PBE1PBE and M062X. Reasonable agreement has been found with the experimental values by the G3 method. Two possible mechanisms were studied: Mechanism A consists the openin...

Geometric parameters and FT-IR spectrum of 6-bromo-8-thia-1,4epoxybicyclo[4.3.0]non-2-ene were computed by the HF, B3LYP, B3PW91 and mPW1PW91 methods in conjunction with the 6-31G(d,p) basis set. The calculated IR spectra are in a good agreement with the observed FT-IR spectrum. A general better performance of B3LYP, B3PW91 and mPW1PW91 versus HF was quantitatively characterized by using PAVF 1...

Fiber Reinforced Polymer (FRP) bridge systems are gaining wide acceptance among bridge engineers. At the same time, FRP bridge systems are relatively expensive when compared to traditional reinforced concrete bridge systems. In this study, the concept of the hybrid FRP-concrete structural systems is applied to a bridge superstructure. The hybrid FRP-concrete superstructure system is intended to...

An assessment of several widely used exchange-correlation potentials in computing charge-transfer integrals is performed. In particular, we employ the recently proposed Coulomb-attenuated model which was proven by other authors to improve upon conventional functionals in the case of charge-transfer excitations. For further validation, two distinct approaches to compute the property in question ...