Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory

The performance of the SAOP potential for the calculation of NMR chemical shifts was evaluated. SAOP results show considerable improvement with respect to previous potentials, like VWN or BP86, at least for the carbon, nitrogen, oxygen, and fluorine chemical shifts. Furthermore, a few NMR calculations carried out on third period atoms (S, P, and Cl) improved when using the SAOP potential

Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules

The level of ab initio theory which is necessary to compute reliable values for the static and dynamic (hyper)polarizabilities of three medium size π-conjugated organic nonlinear optical (NLO) molecules is investigated. With the employment of field-induced coordinates in combination with a finite field procedure, the calculations were made possible. It is stated that to obtain reasonable values for the various individual contributions to the (hyper)polarizability, it is necessary to include electron correlation. Based on the results, the convergence of the usual perturbation treatment for vibrational anharmonicity was examined

Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties

Initial convergence of the perturbation series expansion for vibrational nonlinear optical (NLO) properties was analyzed. The zero-point vibrational average (ZPVA) was obtained through first-order in mechanical plus electrical anharmonicity. Results indicated that higher-order terms in electrical and mechanical anharmonicity can make substantial contributions to the pure vibrational polarizibility of typical NLO molecules

Multivariate Statistical Process Control and Case-Based Reasoning for situation assessment of Sequencing Batch Reactors

ABSRACT This thesis focuses on the monitoring, fault detection and diagnosis of Wastewater Treatment Plants (WWTP), which are important fields of research for a wide range of engineering disciplines. The main objective is to evaluate and apply a novel artificial intelligent methodology based on situation assessment for monitoring and diagnosis of Sequencing Batch Reactor (SBR) operation. To this end, Multivariate Statistical Process Control (MSPC) in combination with Case-Based Reasoning (CBR) methodology was developed, which was evaluated on three different SBR (pilot and lab-scales) plants and validated on BSM1 plant layout.

Distributional semantics and machine learning for statistical machine translation

[EU]Lan honetan semantika distribuzionalaren eta ikasketa automatikoaren erabilera aztertzen dugu itzulpen automatiko estatistikoa hobetzeko. Bide horretan, erregresio logistikoan oinarritutako ikasketa automatikoko eredu bat proposatzen dugu hitz-segiden itzulpen- probabilitatea modu dinamikoan modelatzeko. Proposatutako eredua itzulpen automatiko estatistikoko ohiko itzulpen-probabilitateen orokortze bat dela frogatzen dugu, eta testuinguruko nahiz semantika distribuzionaleko informazioa barneratzeko baliatu ezaugarri lexiko, hitz-cluster eta hitzen errepresentazio bektorialen bidez. Horretaz gain, semantika distribuzionaleko ezagutza itzulpen automatiko estatistikoan txertatzeko beste hurbilpen bat lantzen dugu: hitzen errepresentazio bektorial elebidunak erabiltzea hitz-segiden itzulpenen antzekotasuna modelatzeko. Gure esperimentuek proposatutako ereduen baliagarritasuna erakusten dute, emaitza itxaropentsuak eskuratuz oinarrizko sistema sendo baten gainean. Era berean, gure lanak ekarpen garrantzitsuak egiten ditu errepresentazio bektorialen mapaketa elebidunei eta hitzen errepresentazio bektorialetan oinarritutako hitz-segiden antzekotasun neurriei dagokienean, itzulpen automatikoaz haratago balio propio bat dutenak semantika distribuzionalaren arloan.