QUANTUM CHEMICAL STUDY ON THE MECHANISM OF THE ADDITION REACTION BETWEEN GERMYLENE AND EPOXYETHANE

par TAN,XIAOJUN, PING,LI, WANG,WEIHUA, YANG,XIULI, ZHENG,GENGXIU
Publié 2010

DFT STUDY ON THE MECHANISM OF THE ADDITION REACTION BETWEEN CARBENE AND GLYCINE

par TAN,XIAOJUN, WANG,WEIHUA, LI,PING, GU,JINSONG, WANG,GUORONG, WANG,DANGSHENG, LI,TAO
Publié 2011

Theoretical Study of Oxygen Atom Adsorption on A Polycyclic Aromatic Hydrocarbon Using Density-Functional Theory

par Mokhammad Fajar Pradipta, Harno Dwi Pranowo, Viny Alfiyah, Aulia Sukma Hutama
Publié 2021

First-Principles Study of Pt-Based Bifunctional Oxygen Evolution & Reduction Electrocatalyst: Interplay of Strain and Ligand Effects

par Seung-hoon Kim, Yoonmook Kang, Hyung Chul Ham
Publié 2021

PREDICTION OF REACTION RATE CONSTANTS OF HYDROXYL RADICAL WITH ORGANIC COMPOUNDS

par CHEN,ZHEN, YU,XINLIANG, HUANG,XIANWEI, ZHANG,SHIHUA
Publié 2014

ANTI-OXIDANT AND ANTI-INFLAMMATORY POTENTIAL OF SECONDARY METABOLITES FROM Daphne mucronata ROYLE AND THEIR FIRST-PRINCIPLES INVESTIGATIONS

par Imran,Muhammad, Irfan,Ahmad, Hussain,Sajjad, Assiri,Mohammed A., Uddin,Jalal, Hussain,Ajaz, Khalid,Noreen, Al-Sehemi,Abdullah G.
Publié 2021

APPLICATION OF QUANTUM CHEMICAL, NOISE AND THE ELECTROCHEMICAL FREQUENCY MODULATION TO INVESTIGATE THE ADSORPTION AND CORROSION INHIBITION BEHAVIOR OF 2-AMINO-6-HYDROXYBENZOTHIAZOL...

par Danaee,I., Nikparsa,P.
Publié 2020

Flexoelectric and Piezoelectric Coupling in a Bended MoS₂ Monolayer

par Hanna V. Shevliakova, Semen O. Yesylevskyy, Ihor Kupchak, Galina I. Dovbeshko, Yunseok Kim, Anna N. Morozovska
Publié 2021

First Principle Calculations for Silver Halides AgBr, AgCl, and AgF

par Akram H. Taha
Publié 2021

A Theoretical Study on Electronic Behavior and Mechanical Properties of Ferromagnetic Manganese Selenide: AgMn2Se4

par Aytaç Erkişi, Gokhan Surucu
Publié 2021

The GW/BSE Method in Magnetic Fields

par Christof Holzer, Ansgar Pausch, Wim Klopper, Wim Klopper
Publié 2021

Conformational and Topology Analysis of Diphenylthiourea and Diarylhalidethiourea Compounds Using DFT

par Nur Najwa-Alyani Mohd Nabil, Lee Sin Ang
Publié 2020

A DFT STUDY OF THE RELATIONSHIPS BETWEEN ELECTRONIC STRUCTURE AND PERIPHERAL BENZODIAZEPINE RECEPTOR AFFINITY IN A GROUP OF N,N-DIALKYL-2-PHENYLINDOL-3-YLGLYOXYLAMIDES

par GÓMEZ-JERIA,JUAN S
Publié 2010

THE EFFECT OF INTRAMOLECULAR H-BOND INTERACTIONS IN THE ISOMERIZATION PROCESS IN AMINO ACIDS

par Paranthaman,Selvarengan
Publié 2018

A DFT study on the molecular properties of synthetic ester under the electric field

par Wang Yachao, Lin Xiaoran, Wang Mei, Wang Jifang
Publié 2021

Cluster Assembled Silicon-Lithium Nanostructures: A Nanowire Confined Inside a Carbon Nanotube

par Walter Orellana, Ricardo Pino-Rios, Osvaldo Yañez, Osvaldo Yañez, Alejandro Vásquez-Espinal, Francesca Peccati, Julia Contreras-García, Carlos Cardenas, Carlos Cardenas, William Tiznado
Publié 2021

Universal Structural Influence on the 2D Electron Gas at SrTiO3 Surfaces

par Eduardo B. Guedes, Stefan Muff, Walber H. Brito, Marco Caputo, Hang Li, Nicholas C. Plumb, J. Hugo Dil, Milan Radović
Publié 2021

Unraveling the Effect of Aromatic Groups in Mn(I)NNN Pincer Complexes on Carbon Dioxide Activation Using Density Functional Study

par Saurabh Vinod Parmar, Vidya Avasare, Vidya Avasare, Sourav Pal, Sourav Pal
Publié 2021

DFT study of the stabilization effect on anthocyanins via secondary interactions

par Yi-Cong Lou, Pu Jing
Publié 2021

Ultralow-intensity NIR light triggered on-demand drug release by employing highly emissive UCNP and photocleavable linker with low bond dissociation energy

par Shi J, Zhao Z, Liu Z, Wu R, Wang Y
Publié 2019