Results 301 to 310 of about 13,478,919 (312)

Can Hybrid DFT Methods Correctly Compute the Potential Energy Surface Formic Acid Dimerization and Proton Transfer in the Formic Acid Dimer? A Comparison of Hybrid DFT Computed Values With Experimental and G1, G2, and G2MP2 Generated Data

Computational and Theoretical Chemistry, 1997
Branko S Jursic
exaly  

Computational Studies of Synthetically Relevant Homogeneous Organometallic Catalysis Involving Ni, Pd, Ir, and Rh: An Overview of Commonly Employed DFT Methods and Mechanistic Insights

Chemical Reviews, 2015
Theresa Sperger, Indrek Kalvet, Franziska Schoenebeck   +2 more
exaly  

Combining DFT and QSAR Studies for Predicting Psychotomimetic Activity of Substituted Phenethylamines Using Statistical Methods

Journal of Taibah University for Science, 2016
Adib Ghaleb, Samir Chtita, T Lakhlifi
exaly  

The Binding of Calcium Ion With Different Groups of Superplasticizers Studied by Three DFT Methods, B3LYP, M06-2X and M06

Computational Materials Science, 2018
Qianping Ran, Yanwei Wang, Hongxia Zhao
exaly  

Pd-Doped MoS2 Monolayer: A Promising Candidate for DGA in Transformer Oil Based on DFT Method

Applied Surface Science, 2019
Xiaoxing Zhang, Guozhi Zhang, Ju Tang
exaly  

General Linear Correction Method for DFT+X Energy: Application to U-M (M=Al, Ga, in) Alloys Under High Pressure

Acta Materialia
Xiao L Pan, Y F Wang
exaly  

A SoC Test Strategy Based on a Non-Scan DFT Method

2002
M Muraoka, T Hosokawa
exaly  

A Comparative Study of the Calculation of 59Co NMR Shielding Constants of Hexacoordinated Diamagnetic Co(III) Complexes Using DFT-IGLO and DFT-GIAO Methods

Computational and Theoretical Chemistry, 1997
Jerry C C Chan, Steve C F Au-Yeung
exaly  

Method for generating DFT coefficients

2012
openaire   +2 more sources

ORBITAL ENERGY MODELLING WITH DFT METHOD

2022
İPEK, CENGİZ, ŞAHİN, ÇİĞDEM, GÜMÜŞ, HACER   +2 more
openaire   +1 more source