?

Details
Table Card RUSMARC
Title: Density Functional Theory: Advances in Applications
Other creators: Ramasami Ponnadurai; Abdallah Hassan H.; Alcolea Palafox Mauricio.; Choong Yee Siew.; Chowdhury Suman.; Dejene Francis Birhanu.; Dhar Namrata.; Gulati Archa.; Gümüs Aysegül.; Gümüs Selçuk.; Jadhav Siddheshwar D.; Jana Debnarayan.; Kakkar Rita.; Kavitha Helen.; Kharkar Prashant.; Kuznetsov Aleksey.; Meyer Walter E.; Mulwa Winfred Mueni.; Nagaiyan Sekar.; Ouma Cecil.; Parlak Cemal.; Rhyman Lydia.; Tursun Mahir.
Collection: Электронные книги зарубежных издательств; Общая коллекция
Subjects: Density functionals.; Quantum chemistry.; EBSCO eBooks
Document type: Other
File type: PDF
Language: English
Rights: Доступ по паролю из сети Интернет (чтение, печать, копирование)
Record key: on1083626821

Allowed Actions: –

Action 'Read' will be available if you login or access site from another network Action 'Download' will be available if you login or access site from another network

Group: Anonymous

Network: Internet

Document access rights

Network User group Action
ILC SPbPU Local Network All Read Print Download
Internet Authorized users SPbPU Read Print Download
-> Internet Anonymous

Table of Contents

  • Preface
  • Contents
  • List of Contributing authors
  • 1. Optical properties of monolayer BeC under an external electric field: A DFT approach
  • 2. Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus
  • 3. Potential thermally activated delayed fluorescence properties of a series of 2,3-dicyanopyrazine based compounds
  • 4. γ-Al2O3:Ce3+Cu2+ as a phosphor material; DFT+U and experimental approach
  • 5. A DFT perspective analysis of optical properties of defected germanene mono-layer
  • 6. DFT studies on storage and adsorption capacities of gases on MOFs
  • 7. Metastability of the boron-vacancy complex in silicon: Insights from hybrid functional calculations
  • 8. Molecular structure and vibrational spectra of 2-(4-bromophenyl)-3-(4-hydroxyphenyl) 1,3-thiazolidin-4-one and its selenium analogue: Insights using HF and DFT methods
  • 9. Complexes between core-modified porphyrins ZnP(X)4 (X = P and S) and small semiconductor nanoparticle Zn6S6: are they possible?
  • 10. DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers
  • 11. Substituent effects on linear and nonlinear optical properties of fluorescent (E)-2-(4-halophenyl)-7- arlstyrylimidazo[1,2-A] pyridine: spectroscopic and computational methods
  • Index

Usage statistics

stat Access count: 0
Last 30 days: 0
Detailed usage statistics