Many-Electron Integrals over Gaussian Basis Functions. I. Recurrence Relations for Three-Electron Integrals

Explicitly correlated F12 methods are becoming the first choice for high-accuracy molecular orbital calculations and can often achieve chemical accuracy with relatively small Gaussian basis sets. In most calculations, the many three- and four-electron integrals that formally appear in the theory are avoided through judicious use of resolutions of the identity (RI). However, for the intrinsic accuracy of the F12 wave function to not be jeopardized, the associated RI auxiliary basis set must be large. Here, inspired by the Head-Gordon-Pople and PRISM algorithms for two-electron integrals, we present an algorithm to directly compute three-electron integrals over Gaussian basis functions and a very general class of three-electron operators without invoking RI approximations. A general methodology to derive vertical, transfer, and horizontal recurrence relations is also presented

Kekayaan Yang Tidak Dapat Dipertanggungjawabkan (Illicit Enrichment) Sebagai Salah Satu Cara Dalam Memberantas Korupsi

Tujuan dilakukannya penelitian ini adalah untuk mengetahui bagaimana korupsi yang terjadi dikalangan penyelenggara negara dan bagaimana pembuktian harta kekayaan penyelenggara negara menurut Undang-Undang Tindak Pidana Korupsi. Dengan menggunakan metode penelitian yuridis normative, disimpulkan: 1. Kasus korupsi yang dilakukan oleh penyelenggara negara: Kasus tindak pidana korupsi yang menjadi sorotan adalah seorang pejabat publik yang ditangkap tangan (caught red-handed) menerima suap. Seperti DR. Patrialis Akbar, SH, MH mantan hakim Mahkamah Konstitusi (MK) yang ditangkap KPK. 2. 2. Pembuktian Terhadap Harta Kekayaan Menurut Undang-Undang Tindak Pidana Korupsi Pembuktian suatu fakta atau dalil yang diberikan beban untuk itu adalah pihak yang mengajukan suatu dalil atau fakta, dalam perkara pidana yang dimaksud adalah Jaksa Penuntut Umum. Selanjutnya dalam proses perkara yang berjalan, beban pembuktian tersebut digeser kepada terdakwa untuk melakukan pembuktian yang sebaliknya

Photophysics of Structurally Modified Flavin Derivatives in the Blue-Light Photoreceptor YtvA: A Combined Experimental and Theoretical Study

The light-induced processes of two flavin mononucleotide derivatives (1- and 5-deaza flavin mononucleotide, 1DFMN and 5DFMN), incorporated into the LOV domain of YtvA protein from Bacillus subtilis, were studied by a combination of experimental and computational methods. Quantum mechanics/molecular mechanics (QM/MM) calculations were carried out in which the QM part was treated by density functional theory (DFT) using the B3LYP functional for geometry optimizations and the DFT/MRCI method for spectroscopic properties, whereas the MM part was described by the CHARMM force field. 1DFMN is incorporated into the protein binding site, yielding a red-shifted absorption band (lmax=530 nm compared to YtvA wild-type lmax=445 nm), but does not undergo any LOV-typical photoreactions such as triplet and photoadduct formation. QM/MM computations confirmed the absence of a channel for triplet formation and located a radiation-free channel (through an S1/S0 conical intersection) along a hydrogen transfer path that might allow for fast deactivation. By contrast, 5DFMN-YtvA-LOV shows a blue-shifted absorption (lmax=410 nm) and undergoes similar photochemical processes to FMN in the wild-type protein, both with regard to the photophysics and the formation of a photoadduct with a flavin-cysteinyl covalent bond. The QM/MM calculations predict a mechanism that involves hydrogen transfer in the T1 state, followed by intersystem crossing and adduct formation in the S0 state for the forward reaction. Experimentally, in contrast to wild-type YtvA, dark-state recovery in 5DFMN-YtvALOV is not thermally driven but can only be accomplished after absorption of a second photon by the photoadduct, again via the triplet state. The QM/MM calculations suggest a photochemical mechanism for dark-state recovery that is accessible only for the adduct with a C4a–S bond but not for alternative adducts with a C5–S bond

Aplicação de curvas de crescimento em bovinos de corte.

As propriedades de sete modelos não-lineares: Brody, Richards, Von Bertalanffy, duas alternativas de Gompertz e de Logístico foram discutidas. Dados de peso (y) e idade de bovinos Canchim, do nascimento até 40 meses de idade, foram ajustados pelo método de Gauss Newton por meio do procedimento NLIN do SAS, considerando-se os critérios: convergência ou não, coeficiente de determinação e interpretabilidade biológica dos parâmetros, quadrado médio do resíduo. Dois modelos: Gompertz: y = yo.exp[(L/K)(1- e-kt)] e y = A.exp(-be-kt), foram os mais adequados para predizer o crescimento

Colonização de escleródios de Sclerotinia sclerotiorum por bactérias do solo após cultivo de diferentes genótipos de trigo sob dois níveis de irrigação.

Este trabalho teve como objetivo verificar o efeito do cultivo de trigo sob diferentes níveis de irrigação sobre bactérias do solo antagonistas a S. sclerotiorum

Como coletar e manejar adequadamente dados na propriedade agrícola.

Para incorporar no sistema produtivo os recursos de computação atuais que possibilitem obter informações precisas em tempo real e imprescindível adequar previamente metodologia para coleta de dados e organização e manutencao de bases de dados. Superar métodos adequados para coletas de dados e estruturação e gerenciamento de bases a nível de propriedade. Ilustrar problemas de pesagens de bovinos no campo e um sistema de produção animal tradicionalmente utilizado em pesquisa, e suas implicações nos resultados obtidos