Solvatochromism and Theoretical Studies of Dicyanobis(phenylpyridine)iridium(III) Complex Using Density Functional Theory

por Noorshida Mohd Ali, Anthony J. H. M. Meijer, Michael D. Ward, Norlinda Daud, Norhayati Hashim, Illyas Md Isa
Publicado 2021

Facile Synthesis of Atomic Fe‐N‐C Materials and Dual Roles Investigation of Fe‐N4 Sites in Fenton‐Like Reactions

por Jun Wang, Bin Li, Yang Li, Xiaobin Fan, Fengbao Zhang, Guoliang Zhang, Wenchao Peng
Publicado 2021

Double transition metal-containing M2TiAlC2 o-MAX phases as Li-ion batteries anodes: a theoretical screening

por Peng Xiao, Na Jin, Zifeng Lin
Publicado 2021

Crystal Structure, Thermodynamic Properties and DFT Studies of 5,6-dimethyl-1H-benzo[d]imidazol-3-ium 3-((2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl) -2,4-dioxo-1,5-diox...

por Wulan Zeng, Xia Wang, Yunju Zhang
Publicado 2021

THE TAUTOMERISM OF PYRAZOLINES (DIHYDROPYRAZOLES)

por ALKORTA,I, ELGUERO,J
Publicado 2015

SYNTHESES AND CHARACTERIZATIONS OF COPPER COMPLEXES: INTERACTION OF COPPER ACETATE DIHYDRATE WITH 4,4´-BIPYRIDINE

por SEGUEL,GLORIA V, RIVAS,BERNABÉ L, ÓRDENES,PEDRO
Publicado 2015

THEORETICAL STUDY OF THE ISOMERIZATION OF MALEIC ACID INTO FUMARIC ACID

por UGARTE,RICARDO, BUSTOS,CARLOS, MORENO-VILLOSLADA,IGNACIO
Publicado 2011

Effect of zinc doping on electrical properties of LaAlO3 perovskite

por Anastasia V. Egorova, Ksenia G. Belova, Irina E. Animitsa, Yelizaveta A. Morkhova, Artem A. Kabanov
Publicado 2021

A NEW SYNTHETIC THIO-CHALCONE INTENDED AS A LIGAND FOR POLYMETALLIC COORDINATION COMPOUNDS: STRUCTURAL, ELECTROCHEMICAL AND THEORETICAL STUDY

por Brovelli,F., Baggio,R., Álvarez,L., Moreno,Y.
Publicado 2021

CHIRAL CHROMATOGRAPHIC ANALYSIS AND ABSOLUTE STEREOCHEMISTRY OF RACEMIC CHLORPHENERAMINE USING CHIRAL HPLC-CD-OR AND TD-DFT CALCULATIONS

por Muñoz,Marcelo A.
Publicado 2018

USING MOLECULAR ELECTROSTATIC POTENTIALS AND FRONTIER ORBITALS FOR THE SURFACE-ENHANCED RAMAN INTERPRETATION OF FLUOXETINE

por Diaz Fleming,Guillermo, Martínez Ortiz,Ursula, Zapata Leon,Freddy, Koch,Rainer
Publicado 2019

SYNTHESIS, CHARACTERIZATION, THEORETICAL AND BIOLOGICAL STUDIES OF A NEW MACROCYCLE SCHIFF BASE WHITH Co(II), Ni(II), Cu(II) AND Zn(II) COMPLEXES

por SOLEIMANI,ESMAIEL, TAHERI,SAYED ALI NAGHI, SARGOLZAEI,MOHSEN
Publicado 2017

CRYSTAL STRUCTURE AND DFT STUDIES OF 4-(1-BENZYL-5-METHYL-1H-1,2,3-TRIAZOL-4-YL)-6-(3- METHOXYPHENYL)PYRIMIDIN-2-AMINE

por MURUGAVEL,S, VIJAYAKUMAR,S, NAGARAJAN,SANGARAIAH, PONNUSWAMY,ALAGUSUNDARAM
Publicado 2014

SYNTHESIS, CRYSTAL STRUCTURE, DFT AND ANTIBACTERIAL ACTIVITY STUDIES OF (E)-2-BENZYL-3-(FURAN-3-YL)-6,7-DIMETHOXY-4-(2-PHENYL-1H-INDEN-1-YLIDENE)-1,2,3,4-TETRAHYDROISOQUINOLINE

por MURUGAVEL,S, MANIKANDAN,N, LAKSHMANAN,D, NAVEEN,KANAGARAJ, PERUMAL,PARAMASIVAN THIRUMALAI
Publicado 2015

Experimental and DFT Computational Insights on the Adsorption of Selected Pharmaceuticals of Emerging Concern from Water Systems onto Magnetically Modified Biochar

por Umar YUNUSA, Umaru UMAR, Sulaiman IDRİSS, Abdulrahman IBRAHİM, Tahir ABDULLAHİ
Publicado 2021

QTAIM study of the bonding in triosmium trihydride cluster [Os3(µ-H)3(µ3-ɳ2-CC7H3(2-CH3)NS)(CO)8]

por Nadia Ezzat Al-kirbasee, Shatha Raheem Helal Alhimidi, Muhsen Abood Muhsen Al-Ibadi
Publicado 2021

ORGANOMETALLIC 1,5-BENZODIAZEPINE AND 1,5-BENZODIAZE PINIUM COMPOUNDS: SYNTHESIS, CHARACTERIZATION, X-RAY DIFFRACTION STRUCTURES AND THEORETICAL INVESTIGATION

por GALLARDO,CRISTINA, TRUJILLO,ALEXANDER, FUENTEALBA,MAURICIO, VEGA,ANDRES, CARRILLO,DAVID, MANZUR,CAROLINA
Publicado 2007

Pt-Free Metal Nanocatalysts for the Oxygen Reduction Reaction Combining Experiment and Theory: An Overview

por Heriberto Cruz-Martínez, Wilbert Guerra-Cabrera, Ernesto Flores-Rojas, Dunia Ruiz-Villalobos, Hugo Rojas-Chávez, Yesica A. Peña-Castañeda, Dora I. Medina
Publicado 2021

Oxy-Polybrominated Diphenyl Ethers from the Indonesian Marine Sponge, <i>Lamellodysidea herbacea</i>: X-ray, SAR, and Computational Studies

por Novriyandi Hanif, Trianda Ayuning Tyas, Lestari Hidayati, Fabians Faisal Dinelsa, Dian Provita, Nyimas Ratna Kinnary, Fauzi Muhamad Prasetiawan, Gibral Abdul Khalik, Zaki Mubarok, Dudi Tohir, Andi Setiawan, Muhamad Farid, Viqqi Kurnianda, Anggia Murni, Nicole J. de Voogd, Junichi Tanaka
Publicado 2021

Stability, Electronic Structure and Thermodynamic Properties of Nanostructured MgH₂ Thin Films

por Omar Mounkachi, Asmae Akrouchi, Ghassane Tiouitchi, Marwan Lakhal, Elmehdi Salmani, Abdelilah Benyoussef, Abdelkader Kara, Abdellah El Kenz, Hamid Ez-Zahraouy, Amine El Moutaouakil
Publicado 2021