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在“Elsevier电子期刊”中，命中：473条，耗时：小于0.01 秒

在所有数据库中总计命中：375条

1.Identification of natural allosteric inhibitor for Akt1 protein through computational approaches and in vitro evaluation

作者：T. Pragna Lakshmi^a ; ^{pragnapcu@gmail.com} ; Amit Kumar^a ; ^{amit.kumar10nov@gmail.com} ; Veena Vijaykumar^b ; ^{btveenavijaykumar@gmail.com} ; Sakthivel Natarajan^b ; ^{puns2005@gmail.com} ; Ramadas Krishna^a ; ^{krishstrucbio@gmail.com}

关键词：PKB ; protein kinase B ; CPH ; common pharmacophore hypothesis ; RMSE ; root mean-square error ; PLS ; partial least-squares ; QSAR ; quantitative structure-activity relationship ; TCM ; traditional Chinese medicine ; HTVS ; high-throughput virtual screening ; SP ; standard precision ; XP ; extra precision ; DFT ; density functional theory ; HOMO ; higher occupied frontier orbitals ; LUMO ; lower unoccupied frontier orbitals ; MDS ; molecular dynamic simulations

刊名：International Journal of Biological Macromolecules

出版年：2017

2.Effect of the electronic state of Ti on M-doped TiO₂ nanoparticles (M=Zn, Ga or Ge) with high photocatalytic activities: A experimental and DFT molecular study

作者：M. Salazar-Villanueva^a ; A. Cruz-Ló ; pez^b ; A.A. Zaldí ; var-Cadena^b ; A. Tovar-Corona^c ; M.L. Guevara-Romero^d ; O. Vazquez-Cuchillo^e ; ^{odilon_vazquez_c@hotmail.com}

关键词：X-ray photoelectron spectroscopy ; 2 ; 4-Dichlorophenoxyacetic acid ; Doping (Ga ; Ge ; Zn) ; TiO2 ; Density Functional Theory ; Quantum mechanics

刊名：Materials Science in Semiconductor Processing

出版年：2017

3.Synthesis, characterization and computational studies of a novel thieno[2,3-b]thiophene derivative

作者：Yahia N. Mabkhot^a ; ^{yahia@ksu.edu.sa} ; Assem Barakat^a ; ^c ; ^{ambarakat@ksu.edu.sa} ; Saied M. Soliman^b ; ^c ; ^{saied1soliman@yahoo.com} ; Tamer T. El-Idreesy^d ; ^e ; ^{tamertawhid@yahoo.com} ; Hazem A. Ghabbour^f ; ^g ; ^{ghabbourh@yahoo.com} ; Salim S. Al-Showiman^a

关键词：Thieno[2 ; 3-b]thiophene ; Enaminone ; DFT calculations ; B3LYP/6-31G(d ; p) basis set

刊名：Journal of Molecular Structure

出版年：2017

4.Polycyclic ferrocenyl(dihydro)thiazepine derivatives: Diastereo-selective synthesis, characterization, electrochemical behavior, theoretical and biological investigation

作者：Jessica J. Sá ; nchez Garcí ; a^a ; ¹ ; Yanis Toledano-Magañ ; a^a ; ¹ ; Marcos Flores-Alamo^a ; Elena Martí ; nez-Klimova^a ; Rodrigo Galindo-Murillo^b ; Luis F. Herná ; ndez-Ayala^a ; Luis Ortiz-Frade^c ; Juan C. Garcí ; a-Ramos^d ; ^{jcgr@iquimica.unam.mx} ; Elena I. Klimova^a ; ^{klimova@unam.mx}

关键词：Ferrocene ; Tetracyclic mono-ferrocenylthiazepines ; Tricyclic diferrocenylthiazepines ; X-ray structural analysis ; Electrochemistry ; DFT ; Amoebicidal activity

刊名：Journal of Inorganic Biochemistry

出版年：2017

5.Investigation of 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-3,3-dimethyl-2,3,4,9-tetrahydro-1H-xanthen-1-one: Crystal structure, AIM and NBO analysis

作者：Mani Udayakumar^a ; Kothandapani Jagatheeswaran^b ; Subramaniapillai Selva Ganesan^b ; Natarajan S. Venkataramanan^c ; Shankar Madan Kumar^d ; Kullaiah Byrappa^e ; Subbiah Thamotharan^a ; ^{thamu@scbt.sastra.edu}

关键词：Xanthene ; Hirshfeld surface ; Intermolecular interactions ; PIXEL ; AIM ; NBO

刊名：Journal of Molecular Structure

出版年：2017

6.Vibrational (FT-IR, FT-Raman) and UV-Visible spectroscopic studies, HOMO-LUMO, NBO, NLO and MEP analysis of Benzyl (imino (1H-pyrazol-1-yl) methyl) carbamate using DFT calculaions

作者：Y.B. Shankar Rao^a ; M.V.S. Prasad^b ; ^{prasad2008mandru@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; N. Udaya Sri^b ; V. Veeraiah^a

关键词：Benzyl(imino(1H-pyrazol-1-yl)methyl)carbamate ; FT-IR ; FT-Raman ; UV&ndash ; Vis ; NBO ; HOMO-LUMO ; MEP

刊名：Journal of Molecular Structure

出版年：2016

作者：Subhojyoti Chatterjee ; Marawan Ahmed¹ ; Feng Wang ; ^{fwang@swin.edu.au" class="auth_mail" title="E-mail the corresponding author}

关键词：HOMO ; heighest occupied molecular orbitals ; LOVOs ; lowest occupied valence orbitals ; LUMO ; lowest unoccupied molecular orbital ; CI ; configuration interaction ; IPs ; ionization potentials ; XPS ; x-ray photoemission spectroscopy ; QH ; Hirshfeld charges ; SAOP ; statistically averaged orbital potential ; OVGF ; outer valence Green's function

刊名：Radiation Physics and Chemistry

出版年：2016

8.Excited state intramolecular proton transfer (ESIPT) of 6-amino-2-(2′-hydroxyphenyl)benzoxazole in dichloromethane and methanol: A TD-DFT quantum chemical study

作者：Chaozheng Li ; Chi Ma ; Donglin Li ; Yufang Liu ; ^{yf-liu@htu.cn" class="auth_mail" title="E-mail the corresponding author}

关键词：Time-dependent density functional theory ; Excited-state intramolecular proton transfer ; Frontier molecular orbitals ; Hydrogen bond ; Potential energy curves

刊名：Journal of Luminescence

出版年：2016

9.Influence of structural factors and the properties of the medium on the fluorescence of Zn^(II) bis(dipyrrinate)s

作者：A.A. Ksenofontov ; G.B. Guseva ; ^{gbg@isc-ras.ru" class="auth_mail" title="E-mail the corresponding author} ; E.V. Antina ; A.I. Vyugin

关键词：Zinc(II)&ndash ; bis(dipyrrinate)s ; Frontier molecular orbitals ; Spectral-luminescent properties ; « ; On&ndash ; Off» ; sensors ; Fluorescence quenching ; Detection limit

刊名：Journal of Luminescence

出版年：2016

10.The electro-optical and charge transport study of imidazolidin derivative: Quantum chemical investigations

作者：Ahmad Irfan^a ; ^{irfaahmad@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; Abdullah G. Al-Sehemi^a ; Shabbir Muhammad^b ; Aijaz R. Chaudhry^b ; ^c ; Abul Kalam^a ; Mohd Shkir^b ; A.E. AL-Salami^b ; Abdullah M. Asiri^d

关键词：Semiconductors ; Ab initio calculations ; Electronic properties ; Transport properties ; Optical properties

刊名：Journal of Saudi Chemical Society

出版年：2016

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