Ab Initio Calculations

Latest research

1. An analysis of derivative absorption spectroscopy of multiferroic bismuth ferrite in bulk, nanostructured, and film forms to inspect its Urbach energy and electronic structure

   • Ramachandran Balakrishnan

   in Journal of Materials Science: Materials in Electronics

   Article 19 October 2025

   

2. Unveiling the structural evolution and electronic properties of sodium–aluminum alloy clusters

   • Kai Wang
   • Renqi Zhang
   • Chaoyong Wang

   in The European Physical Journal Plus

   Article 18 October 2025

   

3. Spectroscopic properties of SrH from relativistic coupled-cluster calculations

   • Kaushik Talukdar
   • Malaya K Nayak
   • Sourav Pal

   in Journal of Chemical Sciences

   Article 18 October 2025

   

4. Dissociation Energy Calculations of Multivacancies in Monolayer Gallium Nitride

   • Asih Melati
   • Nurul Fajariah
   • Sholihun Sholihun

   in Journal of Electronic Materials

   Article 17 October 2025

   

5. Interface properties and nucleation thermodynamics of Al₂Cu precipitated phase by first-principles calculations

   • Yan Huang
   • Jiyi Li
   • Liang Zhang

   in Journal of Molecular Modeling

   Article 16 October 2025

   

6. Catalytically Active CO–H₂ Co-adsorption Phases Over the Ru(0001) Surface for Fischer–Tropsch Synthesis: An Ab Initio Atomistic Thermodynamics Investigation

   • Ibrahim A. Suleiman

   in Catalysis Letters

   Article 14 October 2025

   

7. Valence densities and Chebyshev polynomials: nonsinglet structure function up to \(\hbox {N}^{3}\)LO accuracy and related sum rules

   • H. Nematollahi
   • M. M. Yazdanpanah
   • S. Atashbar Tehrani

   in The European Physical Journal A

   Article 13 October 2025

   

8. Why [BMIM]⁺[PF₆]⁻ is hydrophobic and [BMIM]⁺[BF₄]⁻ hydrophilic in nature? A quantum chemical investigation

   • SK. Samir Ahamed
   • Suman Chakrabarty
   • Ranjit Biswas

   in Journal of Chemical Sciences

   Article 13 October 2025

   

9. Effect of Pressure on the Structural, Electronic, and Elastic Properties of Indium-Doped AlSb Compounds

   • F. Okbi
   • R. Moussa
   • S. Lakel

   in Semiconductors

   Article 12 October 2025

   

10. Effects of interionic pair interactions on surface tension and atomic transport coefficients of liquid 3d transition metals

    • Utshob Bhattacharjee
    • R. C. Gosh

    in Indian Journal of Physics

    Article 11 October 2025

    

11. Enthalpies of Formation of RE-X Compounds RE= Sc, Y, La, Gd, Lu and X= Al, Ga, In, Tl with Comparison of ab Initio Values and Experimental Data

    • Catherine Colinet
    • Jean-Claude Tedenac

    in Journal of Phase Equilibria and Diffusion

    Article 11 October 2025

    

12. Innovative utilizing of density functional theory (DFT) for investigation of optoelectronics characteristics of LiXF₃ (X = Zn, Cd)

    • Ahmed Elwadiya
    • Malek G. Daher
    • Shobhit K. Patel

    in Journal of Optics

    Article 10 October 2025

    

13. Kratzer and Modified Kratzer Potentials in Two Dimensions: Exact Solutions and Exciton Applications

    • Roman Ya. Kezerashvili
    • Jianning Luo
    • Anastasia Spiridonova

    in International Journal of Theoretical Physics

    Article 09 October 2025

    

14. Highly accurate calculation of the hyperpolarizabilities of hydrogenic atoms interacting with screened Coulomb potentials: a variation–perturbation approach

    • Santu Ghosh
    • Arijit Ghoshal

    in The European Physical Journal D

    Article 06 October 2025

    

15. A DFT study for volatile gas adsorption of surface modifications of carbon based fullerenes through mono doping and co doping

    • Obinna C. Ngana
    • Adanna D. Nwagu
    • Nooruldeen Ali Abdulhussein

    in Scientific Reports

    Article Open access 06 October 2025

    

16. Atomic transport coefficients of liquid 3d transition metals: insights from local field corrections

    • Addreta Romman
    • Utshob Bhattacharjee
    • R. C. Gosh

    in Applied Physics A

    Article 06 October 2025

    

17. Molecular dynamics simulation of FOX-7 decomposition reaction under high temperature and pressure

    • Dandan Li
    • Wenpeng Wang
    • Qijun Liu

    in Journal of Molecular Modeling

    Article 04 October 2025

    

18. Icing a three-layer cake for predictive modelling of adsorption

    • David D. O’Regan

    in Nature Chemistry

    Article 03 October 2025

    

19. DFT analysis of wide band gap TlBaCl₃ and CsBaCl₃ chloroperovskites for UV applications

    • Amir Ullah
    • Nourreddine Sfina
    • Rashid Ahmad

    in Scientific Reports

    Article Open access 29 September 2025

    

20. Trapped ion quantum hardware demonstration of energy calculations using a multireference unitary coupled cluster ansatz: application to the BeH\(_2\) insertion problem

    • Palak Chawla
    • Disha Shetty
    • V. S. Prasannaa

    in The European Physical Journal Plus

    Article 27 September 2025

    

Related journals

• 

  Journal

  Theoretical Chemistry Accounts

  TCA publishes papers in all fields of theoretical chemistry, computational chemistry, and modeling. Fundamental studies as well as applications are...

  Publishing model

  Hybrid

  Journal Impact Factor

  1.5 (2024)

  Downloads

  267,220 (2024)

  Submission to first decision(median)

  2 days

• 

  Journal

  Journal of Molecular Modeling

  The Journal of Molecular Modeling publishes high quality specialized 3D molecular modeling studies that pass peer review and fall within the scope of...

  Publishing model

  Hybrid

  Journal Impact Factor

  2.5 (2024)

  Downloads

  644,456 (2024)

  Submission to first decision(median)

  4 days

• 

  Journal

  Structural Chemistry

  Structural Chemistryis an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous...

  Publishing model

  Hybrid

  Journal Impact Factor

  2.2 (2024)

  Downloads

  319,786 (2024)

  Submission to first decision(median)

  5 days