International Conference on Systems and Processes in Physics, Chemistry and Biology (ICSPPCB-2018) in honor of Professor Pratim K. Chattaraj on his sixtieth birthday

ISSN: 1610-2940 (Print) 0948-5023 (Online)

In this topical collection (55 articles)

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  1. No Access

    Original Paper

    Exploring the potential of iron to replace ruthenium in photosensitizers: a computational study

    Srikanth Malladi, Soujanya Yarasi, G. Narahari Sastry Article:341

  2. No Access

    Original Paper

    Studying the chemical reactivity properties of the target tumor-environment tripeptides NGR (asparagine-glycine-arginine) and RGD (arginine-glycine-aspartic acid) in their interactions with tamoxifen through conceptual density functional theory

    Linda-Lucila Landeros-Martínez, Daniel Glossman-Mitnik… Article:336

  3. No Access

    Original Paper

    Effect of methyl substituents in the reactivity of methylxanthines

    Cristina Coquis, Arlette Richaud, Francisco Méndez Article:331

  4. No Access

    Original Paper

    Combined QTAIM and ETS-NOCV investigation of the interactions in ClnM[PhB(NtBu)2] complexes with M = Si & Ge (n = 0), As & Sb (n = 1), Te & Po (n = 2)

    Salima Lakehal, Aicha Lakehal, Malika Bouchagour… Article:327

  5. Essay

    On the best partitioning of the density functional energy

    Mel Levy Article:311
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  6. No Access

    Original Paper

    Improvement in hydrogen binding ability of closo-dicarboranes via functionalization and designing of extended frameworks

    Sudip Pan, Lili Zhao, Gabriel Merino Article:307

  7. No Access

    Original Paper

    Zintl superalkalis as building blocks of supersalts

    G. Naaresh Reddy, A. Vijay Kumar, Rakesh Parida… Article:306

  8. No Access

    Original Paper

    On the electron flow sequence driving the hydrometallation of acetylene by lithium hydride

    Eduardo Chamorro, Mario Duque-Noreña, Savaş Kaya… Article:305

  9. No Access

    Original Paper

    Hyperconjugation enhances electrophilic addition to monocyclic monoterpenes: a Fukui function perspective

    Jorge A. Amador-Balderas, Ramsés E. Ramírez… Article:300

  10. No Access

    Original Paper

    A new comparison theorem on Hellmann potential

    K. D. Sen, Debjit Mandal Article:299

  11. No Access

    Original Paper

    Theoretical rate constant of methane oxidation from the conventional transition-state theory

    Claudia Aranda, Arlette Richaud, Francisco Méndez… Article:294

  12. No Access

    Original Paper

    Structures, intermolecular interactions, and chemical hardness of binary water–organic solvents: a molecular dynamics study

    Sonia M. Aguilera-Segura, Francesco Di Renzo… Article:292

  13. No Access

    Original Paper

    When finite becomes infinite: convergence properties of vibrational spectra of oligomer chains

    Chien-Pin Chou, Henryk Witek, Stephan Irle Article:288

  14. No Access

    Original Paper

    Scavenging of hydroxyl, methoxy, and nitrogen dioxide free radicals by some methylated isoflavones

    Manish Kumar Tiwari, Phool Chand Mishra Article:287

  15. No Access

    Original Paper

    Towards a comprehensive understanding of the Si(100)-2×1 surface termination through hydrogen passivation using methylamine and methanol: a theoretical approach

    Tanay Debnath, Tamalika Ash, Subhendu Sarkar… Article:286

  16. No Access

    Original Paper

    Local and nonlocal counterparts of global descriptors: the cases of chemical softness and hardness

    Marco Franco-Pérez, Carlos A. Polanco-Ramírez… Article:285

  17. No Access

    Original Paper

    Characterization of peroxo reaction intermediates in the water oxidation process on hematite surfaces

    Lodvert Tchibota Poaty, Kanchan Ulman, Nicola Seriani… Article:284

  18. No Access

    Original Paper

    Can molecular and atomic descriptors predict the electrophilicity of Michael acceptors?

    Guillaume Hoffmann, Vincent Tognetti, Laurent Joubert Article:281

  19. No Access

    Original Paper

    The spin filtering effect and negative differential behavior of the graphene-pentalene-graphene molecular junction: a theoretical analysis

    Barnali Bhattacharya, Rajkumar Mondal, Utpal Sarkar Article:278

  20. No Access

    Original Paper

    The influence of correlation on (de)localization indices from a valence bond perspective

    Guillaume Acke, Patrick Bultinck Article:275
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