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1-197 out of 197 article(s)
Title Author Type Date Words
Biological Evaluation of Platinum(II) Sulfonamido Complexes: Synthesis, Characterization, Cytotoxicity, and Biological Imaging. Maladeniya, Charini; Darshani, Taniya; Samarakoon, Sameera R.; Fronczek, Frank R.; Sameera, W. M. C. Sep 13, 2022 7981
Electrochemical and Computational Study of Copper Histidine Complex via Cyclic Voltammetry. Hassan, Atya; Gul, Sana; Chandio, Taswar Ali; Minhas, Muhammad Ali Report Aug 31, 2022 3591
Density Functional Theoretical Computational Studies on 3-Methyl 2-Vinyl Pyridinium Phosphate. Kanagathara, N.; Thanigaiarasu, V. J.; Sabari, V.; Elangovan, S. Aug 18, 2022 6863
Oxoperoxovanadium Complexes of Hetero Ligands: X-Ray Crystal Structure, Density Functional Theory, and Investigations on DNA/BSA Interactions, Cytotoxic, and Molecular Docking Studies. Kothandan, Saraswathi; Thirumoorthy, Krishnan; Rodríguez-Diéguez, Antonio; Sheela, Angappan Aug 17, 2022 9449
Computational and Experimental Evaluation of Inhibition Potential of a New Ecologically Friendly Inhibitor Leaves of Date Palm (Phoenix dactylifera L.) for Aluminium Corrosion in an Acidic Media. Hatem, Oraas Adnan Aug 4, 2022 4042
Chlorophyll spectroscopy: conceptual basis, modern high-resolution approaches, and current challenges /Klorofulli spektroskoopia: pohimotted, kaasaegne korglahutusel pohinev kasitlus ja eelseisvad valjakutsed. Reimers, Jeffrey R.; Ratsep, Margus; Linnanto, Juha Matti; Freiberg, Arvi Report Jun 1, 2022 20853
Three-dimensional molecular modeling of Dachengzi oil shale kerogen. Wang, Xiaoye; Han, Xiangxin; Tong, Jianhui; You, Yulong; Jiang, Xiumin Jun 1, 2022 5610
Compatibility of Environmentally Friendly Insulating Gases CF[sub.3]I and c-C[sub.4]F[sub.8] with Cu Contacts. Ding, Can; Gao, Zhenjiang; Hu, Xing; Yuan, Zhao May 29, 2022 7353
Quantum Density Functional Theory Studies on Additive Hydration of Tuftsin Tetrapeptide. Yogeswari, B.; Tamilselvan, K. S.; Thanikaikarasan, S.; Dayanand Lal, N.; Anandaram, Harishchander; May 9, 2022 10195
Copper Adsorption Using Hydroxyapatite Derived from Bovine Bone. Kong, Lingchang; Liu, Xin; Lv, Guocheng; Liu, Tianming; Zhang, Peijun; Li, Yuxin; Chen, Bin May 6, 2022 6172
Adsorption of Water Molecule in Graphene/MoS[sub.2] Heterostructure with Vacancy Defects in Mo Sites. Neupane, Hari Krishna; Adhikari, Narayan Prasad Apr 11, 2022 5725
Oxygen Dependence of Formation, Electronic State Transition, and Spin Polarization for Anatase TiO[sub.2]: A Comprehensive Study. Shan, L. L.; Fan, R. M.; Sun, Y.; Zhang, F. P.; Zhang, G. L.; Qin, G. Q. Apr 11, 2022 7057
Study on the Adsorption Characteristics of Mo-Doped Graphene on the Decomposition Products of SF[sub.6] Substitute Gas Based on First-Principle Calculations. Ding, Can; Hu, Xing; Feng, Lu Mar 27, 2022 6046
Ab initio Investigation of the Structural and Electronic Properties of Alkaline Earth Metal - TiO2 Natural Polymorphs. Mbae, Jane Kathure; Muthui, Zipporah Wanjiku Mar 27, 2022 4519
Synthesis, Carbonic Anhydrase II/IX/XII Inhibition, DFT, and Molecular Docking Studies of Hydrazide-Sulfonamide Hybrids of 4-Methylsalicyl- and Acyl-Substituted Hydrazide. Khushal, Adil; Mumtaz, Amara; Shadoul, Wamda Ahmed; Zaidi, Syeda Huda Mehdi; Rafique, Hummera; Munir Report Feb 24, 2022 7564
First-Principles Calculations to Investigate the Mechanical Structure and Optical Properties of Lead Halide Perovskite CH[sub.3]NH[sub.3]PbI[sub.3]. Kipkwarkwar, Truphena J.; Nyawere, P. W. O.; Maghanga, C. M. Feb 16, 2022 4482
Effect of 3-Nitroacetophenone on Corrosion Inhibition of Mild Steel in Acidic Medium. Ibrahim, Sani; Sanmugapriya, R.; Selvi, J. Arockia; Malini, T. Pushpa; Kamaraj, P.; Vivekanand, P. A Feb 16, 2022 5488
Effect of Exchange-correlation Functionals on Ground State Geometries, Optoelectronic and Charge Transfer of Triphenylamine-based Dyes. Lazrak, Malak; Toufik, Hamid; Ennehary, Sliman; Bouzzine, Si Mohamed; Lamchouri, Fatima Jan 1, 2022 4403
First-Principles Study on Adsorption and Decomposition of NO[sub.x] on Mo (110) Surface. Huang, Yunmi; Luo, Haijun; Dong, Changkun Dec 30, 2021 6223
First-Principles Investigation of Structural, Electronic, and Room Temperature Ferromagnetism in Si-Doped Monolayer BN. Ajaybu, Ahemedin Abedea; Hailemariam, Sintayehu Mekonnen Nov 30, 2021 4050
Impurity Substitution Enhances Thermoelectric Figure of Merit in Zigzag Graphene Nanoribbons. Ramezani Akbarabadi, Saeideh; Madadi Asl, Mojtaba Oct 31, 2021 5227
Computational Chemistry: Sulfamic Acid Catalyzed PEG-400 Mediated Synthesis, Molecular Structure, HOMO-LUMO, UV-visible, Vibrational, and Reactivity Descriptors Analysis of 2-(Furan-2-yl)-1H-benzo[d]imidazole. Adole, Vishnu A.; Jagdale, Bapu S.; Waghchaure, Ravindra H. Oct 1, 2021 3923
Virtual Screening of Phytochemicals by Targeting HR1 Domain of SARS-CoV-2 S Protein: Molecular Docking, Molecular Dynamics Simulations, and DFT Studies. Majeed, Arshia; Hussain, Waqar; Yasmin, Farkhanda; Akhtar, Ammara; Rasool, Nouman Report May 21, 2021 6317
Theoretical Study on the Conformational Equilibrium of 1', 2' and 3'-Nitro-4-hydroxy-3-methoxy Chalcone Isomers. Emiliano, Hualace Vinicius; Guaringue, Raphaela Pereira; Rozada, Thiago de Castro; Fiorin, Barbara C May 15, 2021 3052
Theoretical Study of Electronic Structure of Charged Fullerenes. Vasiliev, Alexander; Matveev, Leonid; Mikhaylov, Alexander; Mitrofanov, Artem; Obukhov, Yuri; Orekho May 4, 2021 5499
In silico Studies Combining QSAR Models, DFT-based Reactivity Descriptors and Docking Simulations of Phthalimide Congeners with Hypolipidemic Activity. Lopes, Camila da Camara; Oliveira, Maria Angelica Bonfim; de Araujo, Regiane de Cassia Maritan Uguli Report Apr 1, 2021 7203
An Ab Initio Analysis of Structural and Electronic Properties of Cubic SrSn[O.sub.3]. Bezerra, Marta Maria de Moura; Oliveira, Marisa Carvalho; Mesquita, Weber Duarte; da Silva, Amilton Report Apr 1, 2021 3072
Synthesis, Antimicrobial, and DFT Studies of Some Benzyl 4-O-Acyl-[alpha]-L-rhamnopyranosides. Muhammad, Deen; Matin, Mohammed M.; Miah, Sheikh Md. Rasel; Devi, Puja Report Apr 1, 2021 6120
A Density Functional Theory Study of the Isomerization of Substituted 2'-hydroxychalcones to the Corresponding Flavanones. Said Abdelqadar Said, Omar A Shareef and Abdulkhalik S. Alkazzaz Feb 28, 2021 2495
Methyl 4-O-(2-chlorobenzoyl)-[alpha]-L-rhamnopyranosides: Synthesis, Characterization, and Thermodynamic Studies. Matin, Mohammed Mahbubul; Iqbal, Zahid Jan 1, 2021 5791
Design and Synthesis of a Fluorescent Probe Based on Copper Complex for Selective Detection of Hydrogen Sulfide. Mao, Guanglan; Liu, Chenxi; Yang, Nan; Yang, Linlin; He, Guangjie Jan 1, 2021 4619
Use of a Metallic Complex Derived from Curcuma Longa as Green Corrosion Inhibitor for Carbon Steel in Sulfuric Acid. Florez-Frias, E. A.; Barba, V.; Lopez-Sesenes, R.; Landeros-Martínez, L. L.; los Ríos, J. P. Flores- Jan 1, 2021 7149
Density Functional Theory Study on the Effect of Isomorphic Substitution of FAU Molecular Sieve on N[sub.2] Adsorption Performance. Wang, Mengya; Cao, Rong; Xia, Jiezhen; Zhao, Luchao; Li, Yong; Ciren, Qimi; Zhao, Dongye Report Jan 1, 2021 5469
Terahertz Absorption Properties of Two Solid Amino Acids and Their Aqueous Solutions. Ye, Ping; Wang, Guoyang; Yang, Yizhou; Meng, Qinghao; Wang, Jiahui; Su, Bo; Zhang, Cunlin Jan 1, 2021 3873
Stress-Driven Evolution on Mismatched Ca[sub.2]Co[sub.2]O[sub.5] Oxide Material: From Geometry to the Electronic States. Zhang, F. P.; Sun, Y.; Zhang, G. L.; Shi, X. Y.; Qin, G. Q. Jan 1, 2021 5512
Rational Design and Experimental Research on the Self-Assembled System of Thermosensitive Molecularly Imprinted Polymers Formed by a -Lipoic Acid and N-Vinyl Caprolactam. Chen, Yu-Qin; Yang, Bo-Wen; Huang, Yun-An; Chang, Rui; Zhu, Qiu-Jin Jan 1, 2021 6916
First-Principles Calculation of Conductivity of Ce-C Codoped SnO[sub.2] Contacts. Ding, Can; Gao, Zhenjiang; Hu, Xing; Yuan, Zhao Jan 1, 2021 6003
The Analysis of the Transformation Mechanism of cBN Crystals with the First-Principle Calculation. Cai, Lichao; Xu, Bin; Lv, Meizhe; Fan, Xiaohong Oct 14, 2020 2997
Nicotinonitrile centered luminescent polymeric materials: Structural, optical, electrochemical, and theoretical investigations. Pilicode, Naveenchandra; Naik, Praveen; Adhikari, Airody Vasudeva Report Oct 1, 2020 5260
First Principle Study of the Mechanical Properties and Phonon Dispersion of the Iron Pnictide Compound EuFe[sub.2]As[sub.2]. Omboga, N. K.; Otieno, C. O.; Nyawere, P. W. O. Sep 26, 2020 4004
Electronic, Structural, and Optical Properties of Zinc Blende and Wurtzite Cadmium Sulfide (CdS) Using Density Functional Theory. Edossa, Teshome Gerbaba; Woldemariam, Menberu Mengasha Aug 31, 2020 4100
Theoretical Investigation on Structure-Property Relationship of Asymmetric Clusters [(C[H.sub.3]FB[N.sub.3]).sub.n] (n = 1-6). Ma, Deng-Xue; Wei, Yao-Yao; Li, Yun-Zhi; Liu, Guo-Kui; Xia, Qi-Ying Jul 31, 2020 7273
DFT-QTAIM Study of Gold Nanoparticles and Cyclic Peptide as Effective Drug Nanocarriers. Khoshbayan, Bahareh; Morsali, Ali; Beyramabadi, Safar Ali; Bozorgmehr, Mohammad Reza Report Jul 1, 2020 5737
A Feasible Approach to Detect Pesticides in Food Samples Using THz-FDS and Chemometrics. Chen, Qian; Jia, Shengyao; Qin, Jianyuan; Du, Yong; Zhao, Zongshan Jun 30, 2020 5048
A Combined Experimental and First-Principle Calculation (DFT Study) for In Situ Polymer Inclusion Membrane-Assisted Growth of Metal-Organic Frameworks (MOFs). Darvishi, Reza; Pakizeh, Esmaeil Jun 30, 2020 6892
Quantitative Structure--Activity Relationship Models for Predicting Inflammatory Potential of Metal Oxide Nanoparticles. Huang, Yang; Li, Xuehua; Xu, Shujuan; Zheng, Huizhen; Zhang, Lili; Chen, Jingwen; Hong, Huixiao; Kus Jun 1, 2020 13279
Understanding the Behavior of Fully Non-Toxic Polypyrrole-Gelatin and Polypyrrole-PVdF Soft Actuators with Choline Ionic Liquids. Elhi, Fred; Karu, Karl; Rinne, Pille; Nadel, Kadi-Anne; Jarvekulg, Martin; Aabloo, Alvo; Tamm, Tarmo Jun 1, 2020 8605
Ab Initio High-Pressure Study of Semiconductor-Metal Phase Transition of the Chalcogenide Compound KP[Se.sub.6]. Jomo, P.O.; Otieno, C.O.; Nyawere, P.W.O. May 31, 2020 3656
Antioxidant Properties of Lapachol and Its Derivatives and Their Ability to Chelate Iron (II) Cation: DFT and QTAIM Studies. Pajoudoro, Djafarou Ngouh; Lissouck, Daniel; Amana, Baruch Ateba; Mfomo, Joseph Zobo; Abdallah, A.E. Apr 30, 2020 9309
Theoretical Study on Ionization of Boric Acid in Aqueous Solution by Ab Initio and DFT Methods at T=298.15 K/T=298,15 K'da Ab Initio ve DFT Yontemleri ile Borik Asidin Sulu Cozeltisinin Iyonlastirilmasi Uzerine Teorik Bir Calisma. Ghanizadeh, Hoodad; Kiani, Farhoush; Koohyar, Fardad; Khanlarzadeh, Bahareh Report Apr 1, 2020 4045
Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for S[O.sub.2]. Hussain, Shahid; Chatha, Shahzad Ali Shahid; Hussain, Abdullah Ijaz; Hussain, Riaz; Mehboob, Muhamma Mar 31, 2020 6969
Potential Functions and Thermodynamic Properties of UC, UN, and UH. Tang, Shuang-Ling; Wang, Yu; Xia, Qi-Ying; Ju, Xue-Hai Mar 1, 2020 4182
Fluorescence and Theoretical Calculation of Phenylhydrazone Derivatives and Fluorine Boron Complex: Synthesis and Fluorescence Characteristics. Ping Tang, Luping Lyu and Yujin Li Feb 14, 2020 3673
Metastable One-Electron Excited States of Charged Fullerenes. Arutyunyan, Rafael V.; Vasiliev, Alexander D.; Obukhov, Yuri N.; Osadchy, Alexander V. Jan 1, 2020 2322
Study on the Adsorption and Activation Behaviours of Carbon Dioxide over Copper Cluster ([Cu.sub.4]) and Alumina-Supported Copper Catalyst ([Cu.sub.4]/[Al.sub.2][O.sub.3]) by means of Density Functional Theory. Ha, Nguyen Thi Thu; Hue, Van Thi Minh; Trinh, Bui Cong; Ha, Nguyen Ngoc; Cam, Le Minh Jan 1, 2020 8553
Structural, Elastic and Electronic Properties of I3 Phase Precipitate in Mg-Gd-Zn Alloy. Mengmeng Wu, Rongkai Pan, Jilei Liang, Guohai Zhou, Li Ma and Chunyu Zhang Dec 31, 2019 2566
A Coumarin-Based Fluorescence Probe for Selective Recognition of [Cu.sup.2+] Ions and Live Cell Imaging. He, Guangjie; Ma, Nana; Li, Linlin; Xie, Chenyan; Yang, Linlin; Xu, Jinhe; Wang, Junli Nov 30, 2019 4144
Synthesis and DFT Quantum Chemical Calculations of 2-Oxopyrimidin-1(2H)-yl-Urea and Thiorea Derivatives. Report Oct 31, 2019 9970
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
Structural, Electronic, Lattice Dynamic, and Elastic Properties of SnTi[O.sub.3] and PbTi[O.sub.3] Using Density Functional Theory. Kuma, Shiferaw; Woldemariam, Menberu Mengesha Oct 31, 2019 5422
Detection of Alternative Drugs for Illegal Injection Based on Surface-Enhanced Raman Spectroscopy. Bao, Lin; Han, Siqingaowa; Sha, Xuanyu; Zhao, Hang; Liu, Yuping; Lin, Dianyang; Hasi, Wuliji Oct 31, 2019 2852
Chemical Reactivity Properties, Solubilities, and Bioactivity Scores of Some Pigments Derived from Carotenoids of Marine Origin through Conceptual DFT Descriptors. Flores-Holguin, Norma; Frau, Juan; Glossman-Mitnik, Daniel Oct 31, 2019 8228
A Time-Dependent Double Hardening Model for Soft Rock. Saiful, Mohammed; Siddiquee, Alam; Hamdi, Amin Technical report Oct 31, 2019 5816
Development of New Multicomponent Reactions in Eco-Friendly Media-Greener Reaction and Expeditious Synthesis of Novel Bioactive Benzylpyranocoumarins. Jelali, Hamida; Chakchouk-Mtibaa, A.; Baklouti, Lasaad; Bilel, Hallouma; Bathich, Yaser; Mellouli, L Sep 30, 2019 7669
Computational Studies on the Molecule 1-(2-Hydroxyethyl)-5-Fluorouracil in Gas Phase and Aqueous Solution and Prediction of Its Confinement inside Capped Nanotubes. Assatse, Y. Tadjouteu; Ejuh, G.W.; Tchoffo, F.; Ndjaka, J.M.B. Aug 31, 2019 9576
Structure and Stability of [B.sub.10][N.sub.14]: Cages, Sheets, and Rings. Walker, Melanie; Jones, Kelvin; Noble, DaiQuan; Walker, Marquavias; Strout, Douglas L. Jun 30, 2019 2723
First Principle Study of the Attachment of Graphene onto Different Terminated Diamond (111) Surfaces. Zhao, S.; Larsson, K. May 31, 2019 5845
Structural and Electronic Properties of Qatranaite. Majtyka-Pilat, Anna; Chrobak, Dariusz; Nowak, Roman; Wojtyniak, Marcin; Dulski, Mateusz; Kusz, Joach May 31, 2019 3119
Gap Prediction in Hybrid Graphene-Hexagonal Boron Nitride Nanoflakes Using Artificial Neural Networks. Nemnes, G.A.; Mitran, T.L.; Manolescu, A. May 31, 2019 4314
Prediction of the Linear and Nonlinear Optical Properties of A Schiff Base Derivatives via DFT. Valverde, Clodoaldo; Ribeiro, Italo Nuta; Soares, Joao Victor B.; Baseia, Basilio; Osorio, Francisco Apr 30, 2019 6200
Photosynthetic Pigments with Potential for a Photosynthetic Antenna: A DFT Analysis. Monzon-Bensojo, Jesus Francisco; Flores-Hidalgo, Manuel A.; Barraza-Jimenez, Diana Apr 30, 2019 11684
A New Quinone Based Fluorescent Probe for High Sensitive and Selective Detection of Biothiols and Its Application in Living Cell Imaging. Liu, Yanju; Li, Manman; Wong, Keith Man-Chung; Tong, Yan; Yang, Huaixia; Kong, Jinming Apr 30, 2019 5139
Self-Assembled Nanoscaled Metalloporphyrin for Optical Detection of Dimethylmethylphosphonate. Wu, Mingbo; Yang, Hongsheng; Wei, He; Hu, Xueli; Qu, Bo; Chen, Mei Apr 30, 2019 4278
Structural and Mechanistic Studies of [gamma]-[Fe.sub.2][O.sub.3] Nanoparticle as Hydroxyurea Drug Nanocarrier. Avarand, Sadaf; Morsali, Ali; Moemen Heravi, Mohammad; Ali Beyramabadi, Safar Apr 1, 2019 3012
Interactions between the Aryldiazonium Cations and Graphene Oxide: A DFT Study. Berisha, Avni Mar 31, 2019 2405
Facile Synthesis, Crystal Growth, Quantum Chemical Studies of Electronic Structure and of the Profoundly Persuasive NLO Organic Crystal: Ethyl 4-[N,N-bis(p-toluenesulfonyl)]-Aminobenzoate. Mazhar, Sana; Khalid, Muhammad; Tahir, Muhammad Nawaz; Haroon, Muhammad; Akhtar, Tashfeen; Khan, Muh Report Feb 28, 2019 7426
PERFORMANCE COMPARISON OF ANFIS, ANN, SVR, CART AND MLR TECHNIQUES FOR GEOMETRY OPTIMIZATION OF CARBON NANOTUBES USING CASTEP. Aci, Mehmet; Aci, Cigdem Inan; Avci, Mutlu Report Sep 1, 2018 3462
Phytochemical, Crystal Structure, Spectroscopic, DFT Based Non Covalent Interactions and Non-Linear Optical Studies of Neurada procumbens. Report Aug 31, 2018 8174
Quantum Mechanical Study on the Mechanistic, Energetic and Structural Aspects of Adsorption of 2-methoxyestradiol Drug on Functionalized Carbon Nanotube. Arab, Mohammad; Morsali, Ali; Heravi, Mohammad M.; Beyramabadi, S. Ali Technical report Jun 30, 2018 4595
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
Organic Phosphorus Compounds as Inhibitors of Corrosion of Carbon Steel in Circulating Cooling Water: Weight Loss Method and Thermodynamic and Quantum Chemical Studies. Liu, Liang; Cao, Ting-Ting; Zhang, Qi-Wei; Cui, Chong-Wei Jan 1, 2018 5741
Simulation and Experimental Study on Properties of Ag/Sn[O.sub.2] Contact Materials Doped with Different Ratios of Ce. Wang, Jingqin; Zhang, Ying; Kang, Huiling Jan 1, 2018 5363
Electronic and Optical Properties of Sodium Niobate: A Density Functional Theory Study. Fritsch, Daniel Jan 1, 2018 6420
Simulation Calculation and Analysis of Electronic Structure and Electrical Properties of Metal-Doped Sn[O.sub.2]. Wang, Jing-Qin; Kang, Hui-Ling; Zhang, Ying Jan 1, 2018 6132
Electrochemical Studies of Monoterpenic Thiosemicarbazones as Corrosion Inhibitor for Steel in 1 M HCl. Idouhli, R.; Ousidi, A. N'Ait; Koumya, Y.; Abouelfida, A.; Benyaich, A.; Auhmani, A.; Itto, Moulay Y Jan 1, 2018 7956
Computational design of usual Magnetic Tunnel Junctions. Shukla, Gokaran Nath Jan 1, 2018 25527
Theoretical Study on the Photoelectric Properties of a Class of Copolymers Based on Benzodithiophene for Solar Cells. Xie, Xiao-Hua; Zhao, Xin-Wei; Li, Ming Jan 1, 2018 7010
A First-Principles Study on Hydrogen Sensing Properties of Pristine and Mo-Doped Graphene. Yang, Shulin; Lan, Zhigao; Xu, Huoxi; Lei, Gui; Xie, Wei; Gu, Qibin Jan 1, 2018 3222
Computational Modeling of the Interaction of Silver Nanoparticles with the Lipid Layer of the Skin. Fabara, Andrea; Cuesta, Sebastian; Pilaquinga, Fernanda; Meneses, Lorena Jan 1, 2018 4649
QSAR Modeling and Molecular Docking Analysis of Some Active Compounds against Mycobacterium tuberculosis Receptor (Mtb CYP121). Adeniji, Shola Elijah; Uba, Sani; Uzairu, Adamu Jan 1, 2018 6517
Synthesis, Structural Analysis, and Biological Activities of Some Imidazolium Salts. Ulucam, Guhergul; Turkyilmaz, Murat Jan 1, 2018 17041
Coordination Behavior of [Ni.sup.2+], [Cu.sup.2+], and [Zn.sup.2+] in Tetrahedral 1-Methylimidazole Complexes: A DFT/CSD Study. Tetteh, Samuel Jan 1, 2018 5347
Structural Properties and Reactive Site Selectivity of Some Transition Metal Complexes of 2,2'(1E,1'E)-(ethane-1,2-diylbis (azan-1-yl-1-ylidene))bis(phenylmethan-1-yl-1-ylidene) dibenzoic Acid: DFT, Conceptual DFT, QTAIM, and MEP Studies. Bine, Fritzgerald Kogge; Nkungli, Nyiang Kennet; Numbonui, Tasheh Stanley; Ghogomu, Julius Numbonui Jan 1, 2018 9731
The Structures, Spectroscopic Properties, and Photodynamic Reactions of Three [[RuCl(QN)NO].sup.-] Complexes (HQN = 8-Hydroxyquinoline and Its Derivatives) as Potential NO-Donating Drugs. Xie, Leilei; Liu, Lifang; Wang, Wenming; Ma, Zhiou; Xu, Liqun; Zhao, Xuan; Wang, Hongfei Jan 1, 2018 5339
Computational Prediction of Electronic and Photovoltaic Properties of Anthracene-Based Organic Dyes for Dye-Sensitized Solar Cells. Wang, Hongbo; Liu, Qian; Liu, Dejiang; Su, Runzhou; Liu, Jinglin; Li, Yuanzuo Jan 1, 2018 12582
C-, N-, S-, and F-Doped Anatase Ti[O.sub.2] (101) with Oxygen Vacancies: Photocatalysts Active in the Visible Region. Gonzalez-Torres, Julio Cesar; Poulain, Enrique; Dominguez-Soria, Victor; Garcia-Cruz, Raul; Olvera-N Jan 1, 2018 8017
Electronic Spectra of ortho-Substituted Phenols: An Experimental and DFT Study. Tetteh, Samuel; Zugle, Ruphino; Adotey, John Prosper Kwaku; Quashie, Andrews Jan 1, 2018 5531
FT-IR, Laser-Raman, UV-Vis, and NMR Spectroscopic Studies of Antidiabetic Molecule Nateglinide. Oge, Tuba Ozdemir Jan 1, 2018 8964
DFT Study for the Spectroscopic and Structural Analysis of p-Dimethylaminoazobenzene. Ali, Majid; Mansha, Asim; Asim, Sadia; Zahid, Muhammad; Usman, Muhammad; Ali, Narmeen Jan 1, 2018 9902
QSAR Study of Anthra[1,9-cd]pyrazol-6(2H)-one Derivatives as Potential Anticancer Agents Using Statistical Methods. Hadaji, El Ghalia; Ouammou, Abdelkarim; Bouachrine, Mohammed Report Jan 1, 2018 8179
Local Molecular Reactivity of the Colored Dansylglycine in Water and Dioxane Studied through Conceptual DFT. Frau, Juan; Glossman-Mitnik, Daniel Jan 1, 2018 3379
Synthesis of Some Pyrimidine, Pyrazole, and Pyridine Derivatives and Their Reactivity Descriptors. Sattar, Nour E.A. Abd El-; Badawy, Eman H.K.; Abdel-Mottaleb, M.S.A. Jan 1, 2018 5521
Evaluation of Novel N-(Dibenzylcarbamothioyl)benzamide Derivatives as Antibacterial Agents by Using DFT and Drug-Likeness Assessment. Misral, Huda; Sapari, Suhaila; Rahman, Tajudin; Ibrahim, Nazlina; Yamin, Bohari M.; Hasbullah, Siti Jan 1, 2018 3350
Properties of Metal-Doped Covalent Organic Frameworks and Their Interactions with Sulfur Dioxide. Wang, Ju; Wang, Jia; Zhuang, Wenchang; Shi, Xiaoqin; Du, Xihua Jan 1, 2018 5114
Adsorption Mechanism of Typical Gases Exhaled by Lung Cancer Patients on the Anatase Ti[O.sub.2] (101) Surface. Wan, Qianqian; Xu, Yancheng; Zhang, Xiaoxing Jan 1, 2018 5306
Experimental and Theoretical Investigation of the Photoelectrical Properties of Tetrabromophenol Blue- and Bromoxylenol Blue-Based Solar Cells. Liu, Qian; Ren, Penghui; Wang, Xiaofei; Li, Yuanzuo; Yang, Yanhui Jan 1, 2018 8861
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
Molecular motifs for additives that retard PEO crystallization. Shrivastava, Sudhakar Dinesh; Eldho, Kavalakal Mathai; Rajamohanan, P.R.; Ajithkumar, T.G.; Vanka, K Report Aug 1, 2017 5889
Quinquangulin and Rubrofusarin: A Spectroscopy Study. Moreira, Leonardo Marmo; Lyona, Juliana Pereira; Lima, Adriana; Codognoto, Lucia; Machado, Antonio E Report Jul 1, 2017 4466
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
Synthesis, DFT Study and the Eschenmoser Sulfide Contraction of 1,2,3,4-tetrahydropyrimidine Derivatives. Report Apr 30, 2017 3831
Theoretical Investigations of the Herbicide Glyphosate Adsorption on the [B.sub.12][N.sub.12] Nanocluster. de Oliveira, Osmair Vital; dos Santos, Jose Divino; Silva, Junio Cesar Fonseca; Costa, Luciano T.; F Report Apr 1, 2017 3641
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
Effect of (0001) Strain on the Electronic and Magnetic Properties of the Half-Metallic Ferromagnet [Fe.sub.2]Si. Chen, Wang; Li, Ruijie; Liu, Yanhui Jan 1, 2017 2870
Structure of Hybrid Interpolymeric Complexes of Polyvinyl Alcohol and Halides of Second Group Elements. Prosanov, I.Yu.; Benassi, E. Jan 1, 2017 4388
Effect of Vacancy Defects on the Electronic Structure and Optical Properties of GaN. Cai, Lili; Feng, Cuiju Jan 1, 2017 3192
Adsorption Properties of Typical Lung Cancer Breath Gases on Ni-SWCNTs through Density Functional Theory. Wan, Qianqian; Xu, Yancheng; Zhang, Xiaoxing Jan 1, 2017 4894
Adsorption Mechanism of Cu-Doped Sn[O.sub.2] (110) Surface toward [H.sub.2] Dissolved in Power Transformer. Wang, Feng; Fan, Jingmin; Sun, Qiuqin; Jiang, Qinji; Chen, She; Zhou, Wu Jan 1, 2017 6156
Structural Derivative and Electronic Property of Armchair Carbon Nanotubes from Carbon Clusters. Tang, Yuchao; Lu, Junzhe; Liu, Denghui; Yan, Xuejun; Yao, Chengpeng; Zhu, Hengjiang Jan 1, 2017 6117
Organic Dyes Containing Coplanar Dihexyl-Substituted Dithienosilole Groups for Efficient Dye-Sensitised Solar Cells. Lyons, Ciaran; Rathi, Neelima; Dev, Pratibha; Byrne, Owen; Surolia, Praveen K.; Maji, Pathik; MacElr Jan 1, 2017 9940
Cyanidin-Based Novel Organic Sensitizer for Efficient Dye-Sensitized Solar Cells: DFT/TDDFT Study. Galappaththi, Kalpana; Lim, Andery; Ekanayake, Piyasiri; Petra, Mohammad Iskandar Jan 1, 2017 3100
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
Effect of Constituent Units, Type of Interflavan Bond, and Conformation on the Antioxidant Properties of Procyanidin Dimers: A Computational Outlook. Mendoza-Wilson, Ana Maria; Balandran-Quintana, Rene Renato Technical report Jan 1, 2017 6714
[3 + 2] versus [2 + 2] Addition: A Density Functional Theory Study on the Mechanistic Aspects of Transition Metal-Assisted Formation of 1, 2-Dinitrosoalkanes. Opoku, Ernest; Tia, Richard; Adei, Evans Technical report Jan 1, 2017 5499
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
Five Regioisomers of Dimethyl Dodecahedrane Derivatives: A Hybrid DFT B3LYP Study. Lee, Seol; Cho, YongJae; Lee, Kee Hag Technical report Jan 1, 2017 3864
Free Radical Scavenging Potency of Dihydroxybenzoic Acids. Milenkovic, Dejan; Dorovic, Jelena; Jeremic, Svetlana; Markovic, Jasmina M. Dimitric; Avdovic, Edina Technical report Jan 1, 2017 5270
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
Photodynamic Efficiency of Xanthene Dyes and Their Phototoxicity against a Carcinoma Cell Line: A Computational and Experimental Study. Buck, Suelen T.G.; Bettanin, Fernanda; Orestes, Ednilson; Homem-de-Mello, Paula; Imasato, Hidetake; Technical report Jan 1, 2017 6525
Hetarylazopyrazolone Dyes Based on Benzothiazole and Benzimidazole Ring Systems: Synthesis, Spectroscopic Investigation, and Computational Study. Aktan, Ebru; Uyar, Tahsin Report Jan 1, 2017 6128
The Adhesion Mechanism of Marine Mussel Foot Protein: Adsorption of L-Dopa on [alpha]- and [beta]-Cristobalite Silica Using Density Functional Theory. Mian, Shabeer Ahmad; Khan, Younas Technical report Jan 1, 2017 4254
Study of the Molecular Properties of Mono- and Binuclear Metal s-Indacenyl Complexes with Ir, Rh, and Re: A Theoretical Approach. Zarate, Ximena; Schott, Eduardo; Bunel, Emilio; Manriquez, Juan M.; Chavez, Ivonne Technical report Jan 1, 2017 5561
Electro-optical properties of the perfect reflector material: poly(3-thiophene boronic acid) semiconducting polymer. Simsek, Mehmet Report Jun 1, 2016 6124
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
Crystal Structure Analysis, Biological Evaluation by Docking and DFT Studies of a Novel Schiff Base. Afzal, Sadaf; Akhter, Zareen; Gul, Asghari; Nadeem, Muhammad Arif; Tahir, Muhammad Nawaz; Perveen, F Report Feb 29, 2016 2736
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
Temperature-dependent generalized planar fault energy and twinnability of mg microalloyed with Er, Ho, Dy, Tb, and Gd: first-principles study. Liu, Lili; He, Yelu; Liu, Dingxing; Wu, Xiaozhi; Wang, Rui Jan 1, 2016 6788
The Effect of Geometrical Isomerism of 3,5-Dicaffeoylquinic Acid on Its Binding Affinity to HIV-Integrase Enzyme: A Molecular Docking Study. Makola, Mpho M.; Dubery, Ian A.; Koorsen, Gerrit; Steenkamp, Paul A.; Kabanda, Mwadham M.; Preez, Lo Report Jan 1, 2016 4871
Crystal Structure, DFT Theoretical Study and Herbicidal Activity of Novel 1,2,4-Triazole Compound Containing Cyclopropyl Group. Report Jun 30, 2015 4111
Effects of auxiliary substituents on optical properties of bipyridyl platinum (II) bisstilbenylacetylide complexes: DFT study. Jabed, Mohammed A.; Kilina, Svetlana Abstract Apr 1, 2015 173
Molecular Properties and H-Bonding in N-8-Quinolinyl-2-hydroxynaphthaldimine and its Azo-Analogue. Report Dec 31, 2014 4237
A B3LYP Study Searching for B-B Triple Bond in XBBX System (X= CO, CS, N2, CNCH3, H2O, H2S, NH3, PH3, C5H5N, F-, CN-, NO2-). Report Jun 30, 2014 2707
DFT Studies of Biphenyl Derivatives, Potential Application as Chiral Dopants for Liquid Crystals. Report Jun 30, 2014 2676
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
Synthesis, Characterization and DFT Study of Pyrazole-Carboxamides Compounds. Abdullah Ghodran, Al-Sehemi; Irfan, Ahmad; Ammar, Yousry Ahmed; Bondock, Samir Report Feb 28, 2014 4973
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
Electronic transport properties of doped [C.sub.28] fullerene. Pahuja, Akshu; Srivastava, Sunita Jan 1, 2014 3287
Efficient Ab-initio electron transport calculations for heterostructures by the nonequilibrium green's function method. Takaki, Hirokazu; Kobayashi, Nobuhiko; Hirose, Kenji Jan 1, 2014 2346
Spectroscopic identification of neurotoxin tetramethylenedisulfotetramine (TETS) captured by supramolecular receptor [beta]-cyclodextrin immobilized on nanostructured gold surfaces. Dernaika, H.; Chong, S.V.; Artur, C.G.; Tallon, J.L. Jan 1, 2014 8005
Electronic properties of boron and silicon doped (10, 0) zigzag single-walled carbon nanotube upon gas molecular adsorption: a DFT comparative study. Sankar, P.A. Gowri; Udhayakumar, K. Jan 1, 2014 5210
DFT study of the electronic structure of Cubic-SiC nanopores with a C-terminated surface. Calvino, M.; Trejo, A.; Iturrios, M.I.; Crisostomo, M.C.; Carvajal, Eliel; Cruz- Irisson, M. Jan 1, 2014 4174
Electronic structures and optical properties of phenyl [C.sub.71] butyric acid methyl esters. Zhang, Cai-Rong; Han, Li-Heng; Zhe, Jian-Wu; Jin, Neng-Zhi; Shen, Yu-Lin; Yuan, Li-Hua; Wu, You-Zhi; Jan 1, 2014 5373
Hydrogenated microstructure and its hydrogenation properties: a density functional theory study. Salam, M. Abdus; Abdullah, Bawadi; Sufian, Suriati Jan 1, 2014 4444
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
A white-light-emitting small molecule: synthesis, crystal structure, and optical properties. Fang, Sin-Kai; Tsai, Hsing-Yang; Hu, Jiun-Wei; Chen, Kew-Yu Jan 1, 2014 5882
Pyran-squaraine as photosensitizers for dye-sensitized solar cells: DFT/TDDFT study of the electronic structures and absorption properties. Shishtawy, Reda M. El-; Elroby, Shaaban A.; Asiri, Abdullah M.; Hilal, Rifaat H. Jan 1, 2014 6784
Theoretical study on electronic structure and optical performance of nickel and nitrogen codoped rutile titanium dioxide. Wang, Fei; Feng, Lei; Zhang, Dongmei; Tang, Qingguo; Liang, Jinsheng; Feng, Dan Jan 1, 2014 3415
Theoretical insight into organic dyes incorporating triphenylamine-based donors and binary [pi]-conjugated bridges for dye-sensitized solar cells. Wei, Shuxian; Lu, Xiaoqing; Shi, Xiaofan; Deng, Zhigang; Shao, Yang; Zhao, Lianming; Guo, Wenyue; Wu Jan 1, 2014 5817
Electron correlation effects on the longitudinal polarizabilities and second hyperpolarizabilities of polyenes: a finite field study. Li, Qingxu; Zhou, Xianju; Yin, Shiwei Clinical report Jan 1, 2014 3627
Density functional theory simulations of semiconductors for photovoltaic applications: hybrid organic-inorganic perovskites and III/V heterostructures. Even, Jacky; Pedesseau, Laurent; Tea, Eric; Almosni, Samy; Rolland, Alain; Robert, Cedric; Jancu, Je Jan 1, 2014 7197
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
DFT Studies of Halogen Bonding Abilities of Nitrobenzene with Halogens and Chlorofluorocarbons. Ayub, Khurshid; Mahmood, Tariq Report Jun 30, 2013 2273
Computational study of the copper-free Sonogashira cross-coupling reaction: shortcuts in the mechanism/Vasevaba Sonogashira ristkondensatsioonireaktsiooni modelleerimine: otseteed reaktsioonimehhanismis. Sikk, Lauri; Tammiku-Taul, Jaana; Burk, Peeter Report Jun 1, 2013 4252
Molecular structure--property engineering of low-band-gap copolymers, based on fluorene, for efficient bulk heterojunction solar cells: a density functional theory study. Mabrouk, A.; Azazi, A.; Alimi, K. Report May 1, 2013 6419
DFT/TDDFT and experimental studies of natural pigments extracted from black tea waste for DSSC application. Kumara, N.T.R.N.; Kooh, Muhammad Raziq Rahimi; Lim, Andery; Petra, Mohammad Iskandar; Voo, Nyuk Yoon Report Jan 1, 2013 4528
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
DFT study of binding and electron transfer from a metal-free dye with carboxyl, hydroxyl, and sulfonic anchors to a titanium dioxide nanocluster. Oprea, Corneliu I.; Panait, Petre; Lungu, Jeanina; Stamate, Daniela; Dumbrava, Anca; Cimpoesu, Fanic Report Jan 1, 2013 9620
Density functional theory studies on electronic properties of thiophene S-oxides as aromatic dienophiles for reactivity prediction in Diels-Alder reactions. Banjo, Semire Report Jan 1, 2013 2744
Thermodynamic and theoretical study of the preparation of new buckyballs from corannulene, coronene, and circulene. Obayes, Hasan R.; Alwan, Ghadah H.; Amiery, Ahmed A. Al-; Kadhum, Abdul Amir H.; Mohamad, Abu Bakar Jan 1, 2013 4267
Effect of intrinsic point defect on the magnetic properties of ZnO nanowire. Yun, Jiangni; Zhang, Zhiyong; Yin, Tieen Report Jan 1, 2013 3279
Quantum-Chemical Calculations of Phenothiazine Sensitizer Bearing a 3,4-ethylenedioxythiophene Linker for N anocrystalline Solar Cells. Jing Song Report Dec 31, 2012 4160
Anticancer Drug: Oxaliplatin, Studied by Density Functional Theory. Ji Yan-Ju; Liu Xiao-Cun; Wang Li-Li; Fu Gang; Wang Feng-Xiang; Zhao Jun-Qing Report Aug 31, 2012 1848
FDTD study on scattering for conducting target coated with magnetized plasma of time-varying parabolic density distribution. Liu, S.; Zhong, S. Report Jul 1, 2012 3015
On interpreting and extracting information from the cumulative distribution function curve: a new perspective with applications. Balasooriya, Uditha; Li, Jackie; Low, Chan Kee Report Jan 1, 2012 3472
DENSITY FUNCTIONAL THEORY: HYBRID FUNCTIONAL STUDY OF TETRAPHENYLTIN. Izzati, Titia; Sulaiman, Shukri; Ismail, Mohamed; Mohamed-Ibrahim Report Dec 31, 2011 1786
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
Notes on two inequalities for random variables whose probability density functions are bounded. Liu, Zheng Report Dec 15, 2010 1980

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