Relevant bibliographies by topics / SAC-CI

Academic literature on the topic 'SAC-CI'

Author: Grafiati
Published: 10 December 2022
Last updated: 28 January 2023

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Journal articles on the topic "SAC-CI"

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Nakajima, Takahito, and Hiroshi Nakatsuji. "Second-order perturbative approximation to the SAC/SAC-CI method." Chemical Physics Letters 300, no. 1-2 (January 1999): 1–8. http://dx.doi.org/10.1016/s0009-2614(98)01363-3.

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Nakatsuji, H., J. Hasegawa, H. Ueda, and M. Hada. "Ground and excited states of oxyheme: SAC/SAC-CI study." Chemical Physics Letters 250, no. 3-4 (March 1996): 379–86. http://dx.doi.org/10.1016/0009-2614(96)00033-4.

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Nakatsuji, H., Y. Tokita, J. Hasegawa, and M. Hada. "Ground and excited states of carboxyheme: a SAC/SAC-CI study." Chemical Physics Letters 256, no. 1-2 (June 1996): 220–28. http://dx.doi.org/10.1016/0009-2614(96)00386-7.

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Miyahara, T., Y. Tokita, and H. Nakatsuji. "SAC/SAC−CI Study of the Ground, Excited, and Ionized States of Cytochromes P450CO." Journal of Physical Chemistry B 105, no. 30 (August 2001): 7341–52. http://dx.doi.org/10.1021/jp010112s.

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Hasegawa, J., M. Hada, M. Nonoguchi, and H. Nakatsuji. "Ground and excited states of Mg porphin studied by the SAC/SAC-CI method." Chemical Physics Letters 250, no. 2 (February 1996): 159–64. http://dx.doi.org/10.1016/0009-2614(95)01406-3.

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Miyahara, Tomoo, and Hiroshi Nakatsuji. "Absorption spectra of nucleic acid bases studied by the symmetry-adapted-cluster configuration-interaction (SAC-CI) method." Collection of Czechoslovak Chemical Communications 76, no. 5 (2011): 537–52. http://dx.doi.org/10.1135/cccc2011023.

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The ground and excited states of five nucleic acid bases (adenine, guanine, cytosine, uracil and thymine) were calculated by employing the SAC/SAC-CI (symmetry adapted cluster/SAC configuration-interaction) method. The absorption spectra with the SAC-CI method were compared with the experimental spectra. The spectra obtained with the SAC-CI method were in good agreement with the experimental spectra in gas phase. Comparisons with the calculations with other methods were made.
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Antoniou, George A., Aws Alfahad, Stavros A. Antoniou, and Francesco Torella. "Prognostic Significance of Aneurysm Sac Shrinkage After Endovascular Aneurysm Repair." Journal of Endovascular Therapy 27, no. 5 (June 26, 2020): 857–68. http://dx.doi.org/10.1177/1526602820937432.

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Purpose: To investigate whether patients who develop aneurysm sac shrinkage following endovascular aneurysm repair (EVAR) have better outcomes than patients with a stable or increased aneurysm sac. Materials and Methods: The Healthcare Databases Advanced Search interface developed by the National Institute for Health and Care Excellence was used to interrogate MEDLINE and EMBASE. Thesaurus headings were adapted accordingly. Case-control studies were identified comparing outcomes in patients demonstrating aneurysm sac shrinkage after EVAR with those of patients with a stable or expanded aneurysm sac. Pooled estimates of dichotomous outcome data were calculated using the odds ratio (OR) and 95% confidence interval (CI). Meta-analysis of time-to-event data was conducted using the inverse-variance method; the results are reported as a summary hazard ratio (HR) and 95% CI. Summary outcome estimates were calculated using random-effects models. Results: Eight studies were included in quantitative synthesis reporting a total of 17,096 patients (8518 patients with sac shrinkage and 8578 patients without sac shrinkage). The pooled incidence of sac shrinkage at 12 months was 48% (95% CI 40% to 56%). Patients with aneurysm sac shrinkage had a significantly lower hazard of death (HR 0.73, 95% CI 0.60 to 0.87), secondary interventions (HR 0.42, 95% CI 0.29 to 0.62), and late complications (HR 0.37, 95% CI 0.24 to 0.56) than patients with a stable or increased aneurysm sac. Furthermore, their odds of rupture were significantly lower than those in patients without shrinkage (OR 0.09, 95% CI 0.02 to 0.36). Conclusion: Sac regression is correlated to improved survival and a reduced rate of secondary interventions and EVAR-related complications. The prognostic significance of sac regression should be considered in surveillance strategies. Intensified surveillance should be applied in patients who fail to achieve sac regression following EVAR.
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Wasada, H., and K. Hirao. "Sac ci calculations of the electron affinity of HCO." Chemical Physics Letters 139, no. 2 (August 1987): 155–58. http://dx.doi.org/10.1016/0009-2614(87)80169-0.

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Hirao, K. "SAC‐CI calculations of the electron affinity of SO2." Journal of Chemical Physics 83, no. 3 (August 1985): 1433–34. http://dx.doi.org/10.1063/1.449414.

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Das, A. K., M. Ehara, and H. Nakatsuji. "Excited states of Ne isoelectronic ions: SAC-CI study." European Physical Journal D 13, no. 2 (January 2001): 195–200. http://dx.doi.org/10.1007/s100530170266.

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Dissertations / Theses on the topic "SAC-CI"

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Liu, Kuan-Yu, and 劉冠佑. "Exploration in Electronic Structures of Bio-molecules (Bicyclam Compounds and DNICs): BS-DFT and SAC-CI Studies." Thesis, 2013. http://ndltd.ncl.edu.tw/handle/55640594385312574923.

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Abstract:
碩士
國立交通大學
生物科技系所
101
Bicyclam compounds exhibit drug activity as CXCR4 (HIV coreceptor) antagonist. While coordinated with two transition metals, the bicyclam molecules demonstrate gain more pharmaceutical potency against HIV. However, the bimetallic molecules might relax to broken-symmetry (BS) singlet ground state rather than high-spin ground state. We investigated bicyclam complexes coordinated with Cr, Mn, and Fe atoms, and their calculated exchange coupling constants (J) are -13.9, -6.4, and -12.1 cm-1, respectively. The negative J values reveal the nature of BS singlet ground state of these molecules. The EPR parameters are also evaluated and compared with experimental data. The dinitrosyl iron complexes (DNICs) are known as a form for the storage and transport of NO in physiological systems. Density functional theories (DFTs) failed in the geometry optimization for the structure of [(NO)2Fe(NO)2]- due to strong static correlation effect. The SOMO-LUMO gap of 0.308 eV is the smallest among the four DNICs studied. Except [(NO)2Fe(NO)2]-, DFTs suggest a doublet ground state with BS(3,2) wavefunction for the other DNICs. In addition, the structure of [(CN)2Fe(NO)2]- is predicted with a Fe-C-N bonding motif. The cyanide (CN-) ligand is important not only in the study of cyanide coordination but in detoxification for cyanide poisoning. The UV/Visible data also imply that the geometry of [(CN)2Fe(NO)2]- adopts nearly C2v symmetry.
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平尾, 公彦, and 博. 中辻. "クラスター展開法を利用した新しい波動関数理論の開発とその応用." 1991. http://hdl.handle.net/2237/12960.

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Cawthray, Jacqueline F. "UVA chemical filters: a systematic study." Thesis, 2010. http://hdl.handle.net/2440/61508.

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Sunscreens are a popular and effective method of protecting against the damaging effects of solar radiation including skin cancer and immune system suppression. Chemical sunscreen filters achieve this by absorbing ultraviolet radiation and can be classified as UVB (280 – 320 nm) or UVA (320 – 400 nm) sunscreens depending on the wavelengths in which they absorb energy. An efficient sunscreen must afford protection against both UVB and UVA. The majority of chemical filters approved for use worldwide are UVB absorbers and the few UVA filters approved provide minimal UVA protection or show only moderate photostability. For example, the enol form of the β-diketone, BMDBM (I), absorbs strongly in the UVA region but is prone to photodegradation via the keto form (II). The purpose of the research presented has been to investigate methods aimed at improving sunscreen protection against wavelengths in the UVA region. The first approach involves adaptation of the commonly used sunscreen filter, BMDBM, to enhance its effectiveness as a UVA sunscreen filter. The emphasis has been on improving the photostability and absorption properties whilst maintaining the chemical identity of the sunscreen. This can be achieved by chelation of either Zn(II) or Al(III) by the enol form (I) of BMDBM. The results of a systematic study including potentiometric titration, spectroscopic analysis and laser flash photolysis studies are presented. A second approach has been the encapsulation of the β-diketone, BMDBM, in cyclodextrins. Cyclodextrins are cyclic oligosaccharides having a hydrophobic central cavity. The interest in cyclodextrins comes from their ability to encapsulate other molecules (guest) within their annuli to form host-guest complexes held by non-covalent forces. The formation of such inclusion complexes often results in the modification of the guest characteristics. The inclusion complexes formed between BMDBM and either β- cyclodextrin (βCD) or hydroxypropyl-β-cyclodextrin (HPβCD) has been characterized by 1H and 1H ROESY NMR spectroscopic methods. The further method aimed at improving UVA protection has involved exploring the use of theoretical methods as a tool in the design of potentially new sunscreens. In particular, the ability of the SAC-CI method to represent the trends and properties important to the photochemistry of a series of known β-diketones has been investigated. This information can then be used to complement experimental methods in the design of candidate sunscreen filters having the desired properties.
Thesis (Ph.D.) - University of Adelaide, School of Chemistry and Physics, 2010.
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Book chapters on the topic "SAC-CI"

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Miyahara, Tomoo, and Hiroshi Nakatsuji. "Circular Dichroism Spectroscopy with the SAC-CI Methodology: A ChiraSac Study." In Frontiers of Quantum Chemistry, 21–47. Singapore: Springer Singapore, 2017. http://dx.doi.org/10.1007/978-981-10-5651-2_2.

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Ehara, Masahiro, and Hiroshi Nakatsuji. "Development Of Sac-Ci General-R Method For Theoretical Fine Spectroscopy." In Challenges and Advances in Computational Chemistry and Physics, 79–112. Dordrecht: Springer Netherlands, 2010. http://dx.doi.org/10.1007/978-90-481-2885-3_4.

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Nakatsuji, H., O. Kitao, and M. Komori. "SAC-CI Calculations of the Excited and Ionized States of Conjugated Molecules." In Lecture Notes in Chemistry, 101–22. Berlin, Heidelberg: Springer Berlin Heidelberg, 1989. http://dx.doi.org/10.1007/978-3-642-61330-2_5.

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Hasegawa, Jun-Ya, and Hiroshi Nakatsuji. "Exploring Photobiology and Biospectroscopy with the Sac-Ci (Symmetry-Adapted Cluster-Configuration Interaction) Method." In Challenges and Advances In Computational Chemistry and Physics, 93–124. Dordrecht: Springer Netherlands, 2008. http://dx.doi.org/10.1007/978-1-4020-8184-2_4.

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Ehara, M., J. Hasegawa, and H. Nakatsuji. "SAC-CI method applied to molecular spectroscopy." In Theory and Applications of Computational Chemistry, 1099–141. Elsevier, 2005. http://dx.doi.org/10.1016/b978-044451719-7/50082-2.

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Hasegawa, Jun-ya. "Photobiology and biospectroscopy studied by SAC-CI method." In Recent Progress in Computational Sciences and Engineering (2 vols), 1296. CRC Press, 2006. http://dx.doi.org/10.1201/b12066-141.

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Nakatsuji, Hiroshi. "SAC-CI Method: Theoretical Aspects and Some Recent Topics." In Computational Chemistry: Reviews of Current Trends, 62–124. WORLD SCIENTIFIC, 1997. http://dx.doi.org/10.1142/9789812812148_0002.

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Ehara, Masahiro, Mayumi Ishida, Kazuo Toyota, and Hiroshi Nakatsuji. "SAC-CI GENERAL-R METHOD: THEORY AND APPLICATIONS TO THE MULTI-ELECTRON PROCESSES." In Reviews of Modern Quantum Chemistry, 293–319. WORLD SCIENTIFIC, 2002. http://dx.doi.org/10.1142/9789812775702_0011.

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Hasegawa, Jun-ya, and Hiroshi Nakatsuji. "Excited States and Electron-transfer in Bacterial Photosynthetic Reaction Center: SAC-CI Theoretical Study." In Recent Progress in Computational Sciences and Engineering, 790–93. CRC Press, 2019. http://dx.doi.org/10.1201/9780429070655-179.

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Conference papers on the topic "SAC-CI"

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Hasegawa, J., T. Miyahara, H. Nakashima, and H. Nakatsuji. "SAC-CI methodology applied to molecular spectroscopy and photo-biology." In THEORY AND APPLICATIONS IN COMPUTATIONAL CHEMISTRY: THE FIRST DECADE OF THE SECOND MILLENNIUM: International Congress TACC-2012. AIP, 2012. http://dx.doi.org/10.1063/1.4730648.

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Ehara, Masahiro, Biswajit Saha, Potjaman Poolmee, Malinee Promkatkaew, Supa Hannongbua, Yun-peng Lu, and Hiroshi Nakatsuji. "Electronic structure and optical properties of conjugated molecules: SAC-CI study." In INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009: (ICCMSE 2009). AIP, 2012. http://dx.doi.org/10.1063/1.4771722.

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Ehara, Masahiro, Lu Yun-peng, Malinee Promkatkaew, and Supa Hannongbua. "Electronic structure and optical properties of conjugated molecules: SAC-CI study." In INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009: (ICCMSE 2009). AIP, 2012. http://dx.doi.org/10.1063/1.4771827.

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