Results 291 to 300 of about 258,611 (317)

Spectroscopic investigation, DFT, NBO and TD-DFT calculation for porphyrin (PP) and porphyrin-based materials (PPBMs)

Journal of Molecular Structure, 2022
Mahmoud A S Sakr
exaly  

Kohn-Sham DFT results projected on ligand-field models: Using DFT to supplement ligand-field descriptions and to supply ligand-field parameters

Coordination Chemistry Reviews, 2009
Claus E Schaffer, Christian Anthon, Jesper Bendix   +2 more
exaly  

Modeling of charge-transfer transitions and excited states in d6 transition metal complexes by DFT techniques

Coordination Chemistry Reviews, 2007
Antonin Vlček, Stanislav Záliš
exaly  

DFT MAX and Power

Journal of Low Power Electronics, 2007
Rohit Kapur, T. Finklea, Felix Ng, Anshuman Chandra, Sanjay Ramnath, Peter Wohl, Thomas W. Williams, Ashok Anbalan, Sandeep S. Kulkarni, Tammy Fernandes, Pramod Notiyath, Rajesh Uppuluri   +11 more
openaire   +1 more source

DFT calculations of molecular magnetic properties of coordination compounds

Coordination Chemistry Reviews, 2003
Ilaria Ciofini, Claude A Daul
exaly  

Solvent effect on ESIPT process of N-(8-Quinolyl) salicylaldimine: A DFT/TD-DFT calculation

Journal of Photochemistry and Photobiology A: Chemistry, 2023
exaly  

DFT and HF–DFT calculations of quadrupole coupling constants in molecules

Chemical Physics, 2000
William C Bailey
exaly  

Toward understanding the anticorrosive mechanism of some thiourea derivatives for carbon steel corrosion: A combined DFT and molecular dynamics investigation

Journal of Colloid and Interface Science, 2017
Lei Guo, Savas Kaya, I B Obot
exaly  

DFT modeling of CO 2 and Ar low-pressure adsorption for accurate nanopore structure characterization in organic-rich shales

Fuel, 2017
Yongqiang Xiong, Mingming Wei, Wenmin Jiang   +2 more
exaly  

Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences

Pharmaceutics, 2020
Anna Helena Mazurek, Łukasz Szeleszczuk, Dariusz Maciej Pisklak   +2 more
exaly