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Calculations of Optical Rotation from Density Functional Theory

Chinese Physics Letters 2007年第5期24卷 1207-1209页

作者： antǒnio canal neto francisco elias jorge Departamento de Fisica Universidade Federal do Espírito Santo 29060-900 Vitória ES Brazil

Density function theory calculations of frequency-dependent optical rotations [α]ω for three rigid chiral molecules are reported. Calculations have been carried out at the sodium D line frequency, using the ADZP basis set and a wide variety of functionals. Gauge-invariant atomic orbitals are used to guarantee origin-independent values of [ω]D. In addition, study of geometry dependence of [ω]D is reported. Using the geometries optimized at the B3LYP/ADZP level, the mean absolute deviation of B3LYP/ADZP and experimental laiD values yields 60.1°/（dm g/cm^3）. According to our knowledge, this value has not been achieved until now with any other model.

关键词： MOLECULAR WAVE-FUNCTIONS BASIS-SETS MP2 HF

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All-electron ZORA triple zeta basis sets for the elements Cs-La and Hf-Rn

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中国物理B:英文版 2023年第9期32卷 242-249页

作者： antônio canal neto francisco E.jorge Henrique R.Cda Cruz Departamento de Física Universidade Federal do Espírito Santo29075-910 VitóriaESBrazil

Segmented all-electron basis set of triple zeta valence quality plus polarization functions(TZP)for the elements of the fifth row to be used together with the zero-order regular approximation(ZORA)is carefully *** correctly describe electrons distant from atomic nuclei,the basis set is augmented with diffuse functions giving rise to a set designated as *** the ZORA-B3LYP theoretical level,these sets are used to calculate the ionization energy and mean dipole polarizability of some atoms,bond length,dissociation energy,and harmonic vibrational frequency of diatomic ***,these results are compared with the theoretical and experimental data found in the *** considering that our sets are relatively compact,they are sufficiently accurate and reliable to perform property calculations involving simultaneously electrons from the inner shell and outer *** performances of the ZORA and second-order Douglas-Kroll-Hess Hamiltonians are evaluated and the results are also discussed.

关键词： TZP-ZORA and ATZP-ZORA basis sets ZORA-B3LYP method Cs-La and Hf-Rn elements atomic and molecular properties

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Advances in cellular technology in the hematology field: What have we learned so far?

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World Journal of Stem Cells 2015年第1期7卷 106-115页

作者： Gustavo Torres de Souza Claudineia Pereira Maranduba Camila Maurmann de Souza Danielle Luciana Aurora Soares do Amaral francisco Carlos da Guia Rafaella de Souza Salomao Zanette Joao Vitor Paes Rettore Natana Chaves Rabelo Lucas Mendes Nascimento Icaro Franca Navarro Pinto Julia Boechat Farani Abrahao elias Hallack neto Fernando de Sa Silva Carlos Magno da Costa Maranduba Angelo Atalla Laboratory of Human Genetics and Cell Therapy Biology Department Biological Sciences Institute Federal University of Juiz de Fora Juiz de Fora 36036-900Brazil Haematology and Bone Marrow Transplantation Service Medical Clinic Department University Hospital Federal University of Juiz de Fora Juiz de Fora 36036-900 Brazil

Despite the advances in the hematology field, blood transfusion-related iatrogenesis is still a major issue to be considered during such procedures due to blood antigenic incompatibility. This places pluripotent stem cells as a possible ally in the production of more suitable blood products. The present review article aims to provide a comprehensive summary of the state-of-theart concerning the differentiation of both embryonic stem cells and induced pluripotent stem cells to hematopoietic cell lines. Here, we review the most recently published protocols to achieve the production of blood cells for future application in hemotherapy, cancer therapy and basic research.

关键词： Hematopoietic stem cells Progenitor Induced pluripotent stem cells Reprogramming Embryonic stem cells

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