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1-41 out of 41 article(s)
Title Author Type Date Words
Metastable One-Electron Excited States of Charged Fullerenes. Arutyunyan, Rafael V.; Vasiliev, Alexander D.; Obukhov, Yuri N.; Osadchy, Alexander V. Jan 1, 2020 2322
A Density Functional Theory Study of 3,5-dichlorosalicyliden-p-iminoacetophenone oxime Complexes with Co, Ni, Cu and Zn Metals. Report Oct 31, 2019 5397
Synthesis and DFT Quantum Chemical Calculations of 2-Oxopyrimidin-1(2H)-yl-Urea and Thiorea Derivatives. Report Oct 31, 2019 9970
Phytochemical, Crystal Structure, Spectroscopic, DFT Based Non Covalent Interactions and Non-Linear Optical Studies of Neurada procumbens. Report Aug 31, 2018 8174
Absence of the Rashba Splitting of Au(111) Surface Bands. Yakovkin, I.N. Report Jan 1, 2018 2886
First-Principles Calculations on Atomic and Electronic Properties of Ge/4H-SiC Heterojunction. Xu, Bei; Zhu, Changjun; He, Xiaomin; Zang, Yuan; Lin, Shenghuang; Li, Lianbi; Feng, Song; Lei, Qianq Report Jan 1, 2018 3944
Structural and Optical Properties of [alpha]-Quartz Cluster with Oxygen-Deficiency Centers. Li, Yin; Chen, Xi; Yang, Chuanghua; Wu, Liyuan; Zhang, Ru Report Jan 1, 2018 5407
Electronic Structure and Magnetic Coupling of Pure and Mg-Doped KCu[F.sub.3]. Cargnoni, Fausto; Cenedese, Simone; Ghigna, Paolo; Trioni, Mario Italo; Scavini, Marco Report Jan 1, 2018 8312
Investigations of the Bridged Thiophene Derivative Effect on the Performance of N, N-Diethylaniline-based Compounds for Organic Photovoltaic Cells. Eddine Fahim, Zakaria Mohyi; Mustapha Hamidi, Moulay; Mohamed Bouzzine, Si; Hamidi, Mohamed Report Jan 1, 2018 4966
Density Functional Theory Calculations on Nitrated Boroxines as Possible High Energy-Density Materials. Ina, Lisa M.; Ball, David W. Report Dec 1, 2017 3554
Synthesis and Structural Properties of N-(2-bromo-4-nitrophenyl)-3-methoxy-4-oxo-3,4-dihydro-2H-benzo[e][1,2]thiazine-3-carboxamide 1,1-dioxide: A Comparative Experimental and Quantum Chemical Study. Report Oct 31, 2017 6428
Effect of the Alkyl Chain Length Incorporated into Donor Part on the Optoelectronic Properties of the Carbazole Based Dyes: Theoretical Study. Mzioui, Souad El; Bouzzine, Si Mohamed; Bouachrine, Mohammed; Bennani, Mohamed Naciri; Hamidi, Moham Report Oct 1, 2017 4216
Theoretical Study of 1,3-Dipolar Cycloadditions Regioselectivity of Benzyl Azide with Glycosyl-O Acetylene Using Density Functional Theory (DFT). Ghaleb, Adib; Aouidate, Adnane; Sbai, Abdelouahid; Lakhlifi, Tahar; Maghat, Hamid; Bouachrine, Moham Report Oct 1, 2017 2814
Fast and accurate frequency meter using the interpolated DFT method. Oliwa, Wojciech; Wieczorek, Grzegorz Report Jun 1, 2017 2851
Experimental and Theoretical Evidences for Stability of Intermediates and Reaction Path during Pulsed Laser Photo-Polymerization of Acrylate Monomers. Report Apr 30, 2017 3620
DFT Study of Electronic and Optical Properties of Small Oligothiophenes Based on Terthiophene End-capped by Several Donor Groups. Alamy, Aziz El; Amine, Amina; Bouachrine, Mohammed Report Apr 1, 2017 4388
A DFT Study of Structural and Bonding Properties of Complexes Obtained from First-Row Transition Metal Chelation by 3-Alkyl-4-phenylacetylamino-4,5-dihydro-1H-1,2,4-triazol-5-one and Its Derivatives. Nono, Hubert Jean; Mama, Desire Bikele; Ghogomu, Julius Numbonui; Younang, Elie Report Jan 1, 2017 12593
1-(2-Chlorobenzyloxy)-3-[1,2,3]triazol-1-yl-propan-2-ol Derivatives: Synthesis, Characterization, and DFT-Based Descriptors Analysis. Roman-Maldonado, Eloisa; Reyes, Horacio; Sanchez-Carmona, Miguel A.; Gonzalez- Rivas, Nelly; Cuevas- Technical report Jan 1, 2017 6738
Density Functional Theory Investigation into the B and Ga Doped Clean and Water Covered [gamma]-Alumina Surfaces. Cheng, Lihong; Xu, Tianliang; Li, Wenkui; Chen, Zhiqin; Ai, Jianping; Zhou, Zehua; Liu, Jianwen Technical report Jan 1, 2017 5067
Synthesis, Crystal Structure, and DFT Study of Ethyl 1-(2-(Hydroxyimino)-2-phenylethyl)-3-phenyl-1H- pyrazole-5-carboxylate. Zhou, Jin-Hui; Zheng, Liang-Wen; Yan, Mao-Cai; Shi, Mao-Jian; Liu, Jing; Shangguan, Guo-Qiang Technical report Jan 1, 2017 5047
DFT analysis of metal complexes for selective nitrogen removal from the syngas based on binding energy criteria. Varghese, Akhil; Muraleedharan, C.; Arun, P. Report Apr 1, 2016 2158
Um Estudo Quimico-quantico da Covalencia Intermolecular em Sistemas Estabilizados por Ligacoes de Hidrogenio [pi]...H e N...H: Calculos DFT, ChelpG, NBO e QTAIM. Rego, Danilo Guimaraes do; Oliveira, Boaz Galdino de Report Feb 1, 2016 6165
Experimental and DFT Studies on the Behavior of Caffeine as Effective Corrosion Inhibitor of Copper in 1M HN[O.sub.3]. Kouakou, Victorien; Niamien, Paulin M.; Yapo, Aboua J.; Diaby, Sekou; Trokourey, Albert Report Jan 1, 2016 6333
Structural properties, theory functional calculations (DFT), natural bond N-(4-Hydroxy-cyclohexyl)-acetamide. Rahmani, Ali; Rahmani, Meisam; Khalili, Pezhman Report Apr 15, 2014 1750
Structural properties, theory functional calculations (DFT), natural bond orbital Acetamide and Sulfonamide. Rahmani, Ali; Mirzaie, Mohamad; Rahmani, Meisam Report Apr 15, 2014 2204
Terahertz time domain, Raman and Fourier transform infrared spectroscopy of Acrylamide, and the application of density functional theory. Ullah, Ramzan; Khan, Salah Ud-Din; Aamir, Muhammad; Ullah, Rasheed Report Jan 1, 2014 3270
Structure characterization of [N-phenylamino(2-boronphenyl)-R-methyl]phosphonic acid by vibrational spectroscopy and density functional theory calculations. Piergies, Natalia; Proniewicz, Edyta Report Jan 1, 2014 5490
The spectroscopic and conductive properties of Ru(II) complexes with potential anticancer properties. Adeniyi, Adebayo A.; Ajibade, Peter A. Report Jan 1, 2014 11175
Terahertz absorption spectroscopy of benzamide, acrylamide, caprolactam, salicylamide, and sulfanilamide in the solid state. Jiang, Ye; Zhou, Fengshan; Wen, Xiaodong; Yang, Limin; Zhao, Guozhong; Wang, He; Wang, Haiyan; Zhai, Report Jan 1, 2014 4513
Lipophilicity assessment of ruthenium(II)-arene complexes by the means of reversed-phase thin-layer chromatography and DFT calculations. Shweshein, Khalil Salem A.M.; Andric, Filip; Radoicic, Aleksandra; Zlatar, Matija; Gruden-Pavlovic, Report Jan 1, 2014 7219
Electronic structure and optical properties of Ga[As.sub.1-x][Bi.sub.x] alloy. You, Xindong; Zhou, Renjie Report Jan 1, 2014 4038
First-principles study of the structural stability and electronic and elastic properties of helium in a-zirconium. Zheng, Jian; Zhang, Huijun; Zhou, Xiaosong; Liang, Jianhua; Sheng, Liusi; Peng, Shuming Report Jan 1, 2014 5427
Second harmonic generation, electrooptical pockels effect, and static first-order hyperpolarizabilities of 2,2-bithiophene conformers: an HF, MP2, and DFT theoretical investigation. Alparone, Andrea Report Jan 1, 2014 6004
Study of a conformational equilibrium of lisinopril by HPLC, NMR, and DFT. Bouabdallah, Sondes; Dhia, Med Thaieb Ben; Driss, Med Rida Report Jan 1, 2014 4202
Theoretical study of chloro-N-(4-methoxybenzylidene)aniline derivatives as corrosion inhibitors for zinc in hydrochloric acid. Kumar, S.; Ladha, D.G.; Jha, P.C.; Shah, N.K. Report Jan 1, 2014 6510
Synthesis and characterisation of Copper(II) complexes with tridentate NNO functionalized ligand: density function theory study, DNA binding mechanism, optical properties, and biological application. Hazra, Madhumita; Dolai, Tanushree; Pandey, Akhil; Dey, Subrata Kumar; Patra, Animesh Report Jan 1, 2014 8054
Electronic structures of S/C-doped Ti[O.sub.2] anatase (101) surface: first-principles calculations. Chen, Qili; Liu, Min; He, Kaihua; Li, Bo Report Jan 1, 2014 4458
Effect of intrinsic point defect on the magnetic properties of ZnO nanowire. Yun, Jiangni; Zhang, Zhiyong; Yin, Tieen Report Jan 1, 2013 3279
Theoretical study of copper complexes: molecular structure, properties, and its application to solar cells. Baldenebro-Lopez, Jesus; Flores-Holguin, Norma; Castorena-Gonzalez, Jose; Almaral-Sanchez, Jorge; Gl Report Jan 1, 2013 3790
THEORETICAL STUDY ON THE ROTATION BARRIER AND ENERGY DIFFERENCE BETWEEN MALEALDEHYDE AND FUMARALDEHYDE AND THEIR ANALOGUES (Y = O, S, SE). Zen, Lim Kie; Abdallah, Hassan Hadi; Xiang, Wong Zhi; Xian, Chong Shu Sep 30, 2011 6711
Density Functional Methods Find Chemical Applications. Comello, Vic Brief Article Mar 1, 1999 701

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