THE THEORETICAL CALCULATIONS AND EXPERIMENTAL MEASUREMENTS OF ACID DISSOCIATION CONSTANT AND THERMODYNAMIC PROPERTIES OF GLYCYL-ASPARTIC ACID IN AQUEOUS SOLUTION AT DIFFERENT TEMPE...

by Zabihi,Fatemeh, Kiani,Farhoush, Yaghobi,Mojtaba, Ahmad Shahidi,Seyed, Koohyar,Fardad
Published 2020

Roles of Oxygen Vacancies in NiMoO4: A First-Principles Study

by Yuanbing Wen, Yuanbing Wen, Pengcheng Wang, Pengcheng Wang, Xinying Ding, Xinying Ding, Xiaobo Feng, Xiaobo Feng, Chen Qing, Chen Qing
Published 2021

Electronic and Optical Properties of Polythiophene Molecules and Derivatives

by Huai-Wen Tsai, Kan-Lin Hsueh, Mei-Hsin Chen, Che-Wun Hong
Published 2021

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

by TAN,XIAOJUN, PING,LI, WANG,WEIHUA, YANG,XIULI, ZHENG,GENGXIU
Published 2010

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

by TAN,XIAOJUN, WANG,WEIHUA, LI,PING, GU,JINSONG, WANG,GUORONG, WANG,DANGSHENG, LI,TAO
Published 2011

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

by Mokhammad Fajar Pradipta, Harno Dwi Pranowo, Viny Alfiyah, Aulia Sukma Hutama
Published 2021

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

by Seung-hoon Kim, Yoonmook Kang, Hyung Chul Ham
Published 2021

PREDICTION OF REACTION RATE CONSTANTS OF HYDROXYL RADICAL WITH ORGANIC COMPOUNDS

by CHEN,ZHEN, YU,XINLIANG, HUANG,XIANWEI, ZHANG,SHIHUA
Published 2014

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

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

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

by Danaee,I., Nikparsa,P.
Published 2020

Flexoelectric and Piezoelectric Coupling in a Bended MoS₂ Monolayer

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

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

by Akram H. Taha
Published 2021

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

by Aytaç Erkişi, Gokhan Surucu
Published 2021

The GW/BSE Method in Magnetic Fields

by Christof Holzer, Ansgar Pausch, Wim Klopper, Wim Klopper
Published 2021

Conformational and Topology Analysis of Diphenylthiourea and Diarylhalidethiourea Compounds Using DFT

by Nur Najwa-Alyani Mohd Nabil, Lee Sin Ang
Published 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

by GÓMEZ-JERIA,JUAN S
Published 2010

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

by Paranthaman,Selvarengan
Published 2018

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

by Wang Yachao, Lin Xiaoran, Wang Mei, Wang Jifang
Published 2021

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

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

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

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