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在“Elsevier电子期刊”中，命中：2,965条，耗时：0.0979531 秒

在所有数据库中总计命中：5,804条

1.Structural, spectroscopic and molecular docking studies on 2-amino-3-chloro-5-trifluoromethyl pyridine: A potential bioactive agent

作者：R. Mohamed Asath ; R. Premkumar ; T. Mathavan ; A. Milton Franklin Benial ; ^{miltonfranklin@yahoo.com}

关键词：Vibrational spectroscopy ; Ultraviolet-visible ; Density functional theory ; Bio-activity ; Molecular docking ; Anti-tumor activity ; Natural bond orbital

刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

出版年：2017

2.A computational investigation on the structure, global parameters and antioxidant capacity of a polyphenol, Gallic acid

作者：Vijisha K. Rajan ; K. Muraleedharan ; ^{kmuralika@gmail.com" class="auth_mail" title="E-mail the corresponding author}

关键词：GA ; Gallic acid ; DFT ; density functional theory ; NBO ; Natural Bond Orbital ; ESP ; electrostatic potential ; SDF ; standard data file ; GJF ; Gaussian Job File ; HOMO ; Highest Occupied Molecular Orbital ; LUMO ; Lowest Unoccupied Molecular Orbital ; AIP ; Adiabatic Ionization Potential ; ETE ; Electron Transfer Enthalpy ; BDE ; bond dissociation energy ; HAT ; hydrogen atom transfer ; SET ; single electron transfer ; SET-PT ; single-electron transfer followed by proton transfer ; PDE ; proton dissociation energy ; SPLE

刊名：Food Chemistry

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.Electronic and structural properties of Cob(I)alamin: Ramifications for B₁₂-dependent processes

作者：Manoj Kumar^a ; ^b ; Pawel M. Kozlowski^a ; ^c ; ^{pawel@louisville.edu}

关键词：CNCbl ; cyanocobalamin ; AdoCbl ; adenosylcobalamin ; MeCbl ; methylcobalamin ; CoIIICbl ; cob(III)alamin ; CoIICbl ; cob(II)alamin ; CoICbl ; cob(I)alamin ; MetH ; methionine synthase ; CoFeSP ; corrinoid/Fe-S protein ; MtaBC ; methanol-cobalamin methyltransferase ; Im ; imidazole ; DFT ; density functional theory ; QM/MM ; quantum mechanics/molecular mechanics ; CASSCF ; complete active space self-consistent field ; CASPT2 ; complete active space perturbation theory ; ONIOM ; our own n-layered integrated molecular orbital

刊名：Coordination Chemistry Reviews

出版年：2017

5.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

6.Applications of computational chemistry to the study of the antiradical activity of carotenoids: A review

作者：Debora Luana Monego ; ^{debora.monego@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; Marcelo Barcellos da Rosa ; Paulo Cí ; cero do Nascimento

关键词：B3LYP ; Becke ; three-parameter ; Lee-Yang-Parr exchange-correlation functional ; BPW91 ; combination of GGA exchange functional of Becke and GGA correlation functional of Perdew and Wang ; CAR ; carotenoid ; CASMP2 ; complete active space Mø ; ller-Plesset 2nd order perturbation theory ; DFT ; density functional theory ; EA ; electron affinity ; FEDAM ; full-electron donor-acceptor map ; GGA ; generalized gradient approximation ; HOMO ; highest occupied molecular orbital ; IE ; ionization energy ; LUMO ; lowest u

刊名：Food Chemistry

出版年：2017

7.Geometries, stabilities and electronic properties of copper and selenium doped copper clusters: Density functional theory study

作者：Cheng-Gang Li^a ; ^b ; Jie Zhang^a ; Yu-Quan Yuan^c ; ^{yuquan_yuan1975@suse.edu.cn} ; Ya-Nan Tang^a ; Bao-Zeng Ren^b ; Wei-Guang Chen^a

关键词：GAUSSIAN09 ; CALYPSO ; Multiwfn

刊名：Physica E: Low-dimensional Systems and Nanostructures

出版年：2017

8.Solution processed multilayer red, green and blue phosphorescent organic light emitting diodes using carbazole dendrimer as a host

作者：Zainal Abidin Hasan^a ; Kai Lin Woon^b ; ; Wah Seng Wong^b ; Azhar Ariffin^a ; Show-An Chen^c

关键词：Dendrimer ; Multilayer organic light emitting diode ; Solution process ; Carbazole

刊名：Journal of Luminescence

出版年：2017

9.An investigation by DFT of the electronic structure and magnetic properties of a novel μ-oxo-iron(III) complex with the 1,10-phenathroline ligand

作者：W. Selmi^a ; ^{selmiwafa88@gmail.com} ; J. Abdelhak^a ; M. Marchivie^b ; ^c ; G. Chastanet^b ; ^c ; M.F. Zid^a

关键词：Crystal structure ; Oxo-bridged diiron ; Rietveld refinement ; Magnetic properties ; DFT

刊名：Polyhedron

出版年：2017

10.Theoretical study on ESIPT mechanism of 2-acetylindan-1,3-dione in hexane and acetonitrile solvents

作者：Qiang Wei^a ; Qiao Zhou^b ; Meiyu Zhao^c ; Meixia Zhang^b ; Peng Song^b ; ^d ; ^e ; ^{songpeng@lnu.edu.cn}

关键词：ESIPT ; Solvent effect ; IR vibrational spectra ; MOs ; Potential energy curves

刊名：Journal of Luminescence

出版年：2017

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