搜索页_+TD-DFT+calculations

设为首页

收藏本站

网站地图 | English | 公务邮箱

About the library

Background
History
Leadership
Organization

Readers' Guide

Opening Hours
Collections
Help Via Email

Publications

Electronic Information Resources

常用资源

在“Elsevier电子期刊”中，命中：767条，耗时：0.0209907 秒

在所有数据库中总计命中：723条

1.Synthesis, DFT calculations, electronic structure, electronic absorption spectra, natural bond orbital (NBO) and nonlinear optical (NLO) analysis of the novel 5-methyl-8H-benzo[h]chromeno[2,3-b][1,6] naphthyridine-6(5H),8-dione (MBCND)

作者：Shimaa Abdel Halim ; ^{shimaaquantum@ymail.com} ; Magdy A. Ibrahim

关键词：TD-DFT ; Theoretical investigation ; 2-Aminochromone-3-carboxaldehyde ; Chromeno[2 ; 3-b]pyridine ; Cyclocondensation ; UV-spectra ; MO-calculation ; NBO and NLO analysis

刊名：Journal of Molecular Structure

出版年：2017

2.Vibrational spectroscopic study, structural analysis, photophysical properties and theoretical calculations of cis-(±)-2,4,5-tris(pyridin-2-yl)imidazoline

作者：Jesú ; s Baldenebro-Ló ; pez^a ; Alberto Bá ; ez-Castro^a ; Daniel Glossman-Mitnik^b ; ^c ; Herbert Hö ; pfl^d ; Adriana Cruz-Enrí ; quez^a ; Valentí ; n Miranda-Soto^e ; Miguel Parra-Hake^e ; José ; J. Campos-Gaxiola^a ; ^{gaxiolajose@uas.edu.mx}

关键词：Imidazoline derivative ; Vibrational spectroscopy ; NMR spectroscopy ; X-ray diffraction ; Photophysical properties ; DFT calculations

刊名：Journal of Molecular Structure

出版年：2017

3.DFT calculations on molecular structure, spectral analysis, multiple interactions, reactivity, NLO property and molecular docking study of flavanol-2,4-dinitrophenylhydrazone

作者：Ravindra Kumar Singh^b ; Ashok Kumar Singh^a ; ^{singhaks3@rediffmail.com}

关键词：2 ; 4-DNP hydrazone ; TD-DFT ; HOMO-LUMO ; NLO ; Docking

刊名：Journal of Molecular Structure

出版年：2017

4.Structural, spectral, electrochemical and DFT studies of two mononuclear manganese(II) and zinc(II) complexes

作者：Lan-Qin Chai^a ; ^{chailanqin@163.com} ; Li-Jian Tang^a ; Li-Chuan Chen^b ; Jiao-Jiao Huang^a

关键词：Metal complexes ; Crystal structures ; DFT calculations ; Spectral study ; Cyclic voltammetry

刊名：Polyhedron

出版年：2017

5.Spectroscopic and TD-DFT studies on the dual mode fluorescent chemosensors based on pyrene thiosemicarbazones, and its application as molecular-scale logic devices

作者：Sabeel M. Basheer^a ; Anthony C. Willis^b ; Anandaram Sreekanth^a ; ^{sreekanth@nitt.edu}

关键词：Logic GATE ; PET ; fluorescence ; TD-DFT ; Thiosemicarbazone

刊名：Journal of Luminescence

出版年：2017

6.Exploring the excited-states of squaraine dyes with TD-DFT, SOS-CIS(D) and ADC(2)

作者：Fadel Bassal^a ; Adè ; le D. Laurent^a ; Boris Le Guennic^b ; Denis Jacquemin^a ; ^c ; ^{Denis.Jacquemin@univ-nantes.fr}

关键词：Optical spectra ; Cyanine dyes ; Ab initio calculations ; TD-DFT ; Fluorescence

刊名：Dyes and Pigments

出版年：2017

7.Anthraquinone-biimidazole based ruthenium(II) complexes as selective multichannel anion sensors and multi-readout molecular logic gates and memory devices: Combined experimental and DFT/TD-DFT study

作者：Debiprasad MondalAuthor Vitae ; Poulami PalAuthor Vitae ; Sujoy Baitalik ; ^{sbaitalik@hotmail.com}Author Vitae

关键词：Ruthenium ; Anthraquinone-biimidazole ; Anion sensing ; Logic gates ; Memory device ; DFT and TD-DFT

刊名：Sensors and Actuators B: Chemical

出版年：2017

8.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

9.Synthesis, characterization, density functional study and antimicrobial evaluation of a series of bischelated complexes with a dithiocarbazate Schiff base ligand

作者：E. Zangrando^a ; M.S. Begum^b ; ^{sabina_sust@yahoo.com} ; M.C. Sheikh^c ; R. Miyatake^d ; M.M. Hossain^e ; M.M. Alam^b ; M.A. Hasnat^b ; M.A. Halim^f ; ^g ; S. Ahmed^h ; M.N. Rahman^h ; A. Ghosh^h

关键词：Crystal structure ; DFT calculations ; Dithiocarbazate ; Antimicrobial activity ; Cis/trans configuration

刊名：Arabian Journal of Chemistry

出版年：2017

10.Spectroscopic and theoretical investigations of phenolic acids in white wines

作者：Coralie Martin^a ; ^b ; Jean-Luc Bruneel^a ; Fré ; dé ; ric Castet^a ; Alain Fritsch^a ; Pierre-Louis Teissedre^c ; ^d ; Michael Jourdes^c ; ^d ; Franç ; ois Guillaume^a ; ^{f.guillaume@ism.u-bordeaux1.fr}

关键词：Resonance Raman spectroscopy ; Fluorescence spectroscopy ; White wines ; Phenolic composition ; Hydroxycinnamic acids ; DFT calculations

刊名：Food Chemistry

出版年：2017

按检索点细分(767)

题名(22)

关键词(44)

文摘(583)

按出版年细分(767)

2027年及以后(71)

2017年(22)

2016年(57)

2015年(10)

2013年(113)

2012年(103)

2011年(80)

2010年(58)

2009年(52)

2008年(47)

2007年(39)

2006年(29)

2005年(23)

2004年(11)

2003年(8)

2002年(7)

2001年(7)

2000年及以前(30)