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

Articles (55 in this collection)

1. Foreword for the Festschrift on the occasion of the 60th birthday of Professor Pratim Kumar Chattaraj

   Authors

   • Utpal Sarkar

   • Content type: Editorial
   • Published: 02 February 2019

   • Article: 52

   

2. Hydrogenation and hydration of carbon dioxide: a detailed characterization of the reaction mechanisms based on the reaction force and reaction electronic flux analyses

   Authors

   • Daniela Guzmán-Angel
   • Soledad Gutiérrez-Oliva
   • Alejandro Toro-Labbé

   • Content type: Original Paper
   • Published: 04 January 2019

   • Article: 16

   

3. Aluminum cluster for CO and O₂ adsorption

   Authors

   • Bipasa Samanta
   • Turbasu Sengupta
   • Sourav Pal

   • Content type: Original Paper
   • Published: 06 December 2018

   • Article: 2

   

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

   Authors

   • Srikanth Malladi
   • Soujanya Yarasi
   • G. Narahari Sastry

   • Content type: Original Paper
   • Published: 20 November 2018

   • Article: 341

   

5. 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

   Authors

   • Linda-Lucila Landeros-Martínez
   • Daniel Glossman-Mitnik
   • Norma Flores-Holguín

   • Content type: Original Paper
   • Published: 09 November 2018

   • Article: 336

   

6. Effect of methyl substituents in the reactivity of methylxanthines

   Authors

   • Cristina Coquis
   • Arlette Richaud
   • Francisco Méndez

   • Content type: Original Paper
   • Published: 03 November 2018

   • Article: 331

   

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

   Authors (first, second and last of 5)

   • Salima Lakehal
   • Aicha Lakehal
   • Henry Chermette

   • Content type: Original Paper
   • Published: 29 October 2018

   • Article: 327

   

8. On the best partitioning of the density functional energy

   Authors

   • Mel Levy

   • Content type: Essay
   • Published: 10 October 2018

   • Article: 311

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

   Authors

   • Sudip Pan
   • Lili Zhao
   • Gabriel Merino

   • Content type: Original Paper
   • Published: 05 October 2018

   • Article: 307

   

10. Zintl superalkalis as building blocks of supersalts

    Authors (first, second and last of 5)

    • G. Naaresh Reddy
    • A. Vijay Kumar
    • Santanab Giri

    • Content type: Original Paper
    • Published: 05 October 2018

    • Article: 306

    

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

    Authors (first, second and last of 5)

    • Eduardo Chamorro
    • Mario Duque-Noreña
    • Patricia Pérez

    • Content type: Original Paper
    • Published: 03 October 2018

    • Article: 305

    

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

    Authors (first, second and last of 5)

    • Jorge A. Amador-Balderas
    • Ramsés E. Ramírez
    • Arlette Richaud

    • Content type: Original Paper
    • Published: 29 September 2018

    • Article: 300

    

13. A new comparison theorem on Hellmann potential

    Authors

    • K. D. Sen
    • Debjit Mandal

    • Content type: Original Paper
    • Published: 28 September 2018

    • Article: 299

    

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

    Authors (first, second and last of 4)

    • Claudia Aranda
    • Arlette Richaud
    • Armando Domínguez

    • Content type: Original Paper
    • Published: 25 September 2018

    • Article: 294

    

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

    Authors

    • Sonia M. Aguilera-Segura
    • Francesco Di Renzo
    • Tzonka Mineva

    • Content type: Original Paper
    • Published: 22 September 2018

    • Article: 292

    

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

    Authors (first, second and last of 4)

    • Tanay Debnath
    • Tamalika Ash
    • Abhijit Kr. Das

    • Content type: Original Paper
    • Published: 21 September 2018

    • Article: 286

    

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

    Authors

    • Manish Kumar Tiwari
    • Phool Chand Mishra

    • Content type: Original Paper
    • Published: 21 September 2018

    • Article: 287

    

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

    Authors

    • Chien-Pin Chou
    • Henryk Witek
    • Stephan Irle

    • Content type: Original Paper
    • Published: 21 September 2018

    • Article: 288

    

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

    Authors (first, second and last of 4)

    • Marco Franco-Pérez
    • Carlos A. Polanco-Ramírez
    • Paul W. Ayers

    • Content type: Original Paper
    • Published: 20 September 2018

    • Article: 285

    

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

    Authors (first, second and last of 5)

    • Lodvert Tchibota Poaty
    • Kanchan Ulman
    • Ralph Gebauer

    • Content type: Original Paper
    • Published: 18 September 2018

    • Article: 284

    

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

    Authors

    • Guillaume Hoffmann
    • Vincent Tognetti
    • Laurent Joubert

    • Content type: Original Paper
    • Published: 14 September 2018

    • Article: 281

    

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

    Authors

    • Barnali Bhattacharya
    • Rajkumar Mondal
    • Utpal Sarkar

    • Content type: Original Paper
    • Published: 12 September 2018

    • Article: 278

    

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

    Authors

    • Guillaume Acke
    • Patrick Bultinck

    • Content type: Original Paper
    • Published: 06 September 2018

    • Article: 275

    

24. Three-dimensional representation of the many-body quantum state

    Authors

    • Peter Holland

    • Content type: Original Paper
    • Open Access
    • Published: 03 September 2018

    • Article: 269

25. Planar ten-membered 10-π-electron aromatic (CH)₅(XH)₅ {X = Ge, Sn} systems

    Authors

    • Sukanta Mondal
    • Pallavi Sarkar
    • Alvaro Muñoz-Castro

    • Content type: Original Paper
    • Published: 31 August 2018

    • Article: 264

    

26. Interaction-induced electric (hyper)polarizability in the dihydrogen–neon pair: basis set and electron correlation effects

    Authors

    • Anastasios Haskopoulos
    • George Maroulis
    • T. Bancewicz

    • Content type: Original Paper
    • Published: 31 August 2018

    • Article: 265

    

27. The Hellmann-Feynman theorem: a perspective

    Authors

    • Peter Politzer
    • Jane S. Murray

    • Content type: Original Paper
    • Published: 31 August 2018

    • Article: 266

    

28. Quantum simulation of nanosized materials: 100 years of mystery is solved

    Authors

    • Akitomo Tachibana

    • Content type: Original Paper
    • Published: 29 August 2018

    • Article: 257

    

29. Co-operativity in non-covalent interactions in ternary complexes: a comprehensive electronic structure theory based investigation

    Authors (first, second and last of 5)

    • Shyam Vinod Kumar Panneer
    • Mahesh Kumar Ravva
    • Narayanasami Sathyamurthy

    • Content type: Original Paper
    • Published: 29 August 2018

    • Article: 258

    

30. Statistical-like signature of molecular basis sets

    Authors

    • Ramon Carbó-Dorca

    • Content type: Original Paper
    • Published: 28 August 2018

    • Article: 256

    

31. Global and local charge transfer in electron donor-acceptor complexes

    Authors

    • Ulises Orozco-Valencia
    • José L. Gázquez
    • Alberto Vela

    • Content type: Original Paper
    • Published: 23 August 2018

    • Article: 250

    

32. Characterizing the sensitivity of bonds to the curvature of carbon nanotubes

    Authors (first, second and last of 4)

    • Jyotirmoy Deb
    • Debolina Paul
    • Paul W. Ayers

    • Content type: Original Paper
    • Published: 21 August 2018

    • Article: 249

    

33. Microscopic understanding of electrocatalytic reduction of CO₂ on Pd-polyaniline composite: an ab initio study

    Authors

    • Amit Sahu
    • Krishnakanta Mondal
    • Prasenjit Ghosh

    • Content type: Original Paper
    • Published: 21 August 2018

    • Article: 248

    

34. Local electrophilicity

    Authors (first, second and last of 5)

    • Andrés Robles
    • Marco Franco-Pérez
    • Patricio Fuentealba

    • Content type: Original Paper
    • Published: 20 August 2018

    • Article: 245

    

35. Theoretical insights into the excited-state properties of room-temperature phosphorescence-emitting N-substituted naphthalimides

    Authors

    • Pralok K. Samanta
    • Swapan K. Pati

    • Content type: Original Paper
    • Published: 20 August 2018

    • Article: 246

    

36. Co-Tetraphenylporphyrin (co-TPP) in TM-TPP (TM = Fe, Co, Ni, Cu, and Zn) series: a new optical material under DFT

    Authors (first, second and last of 6)

    • E. V. Shah
    • V. Kumar
    • D. R. Roy

    • Content type: Original Paper
    • Published: 18 August 2018

    • Article: 239

    

37. Study of the antimalarial activity of 4-aminoquinoline compounds against chloroquine-sensitive and chloroquine-resistant parasite strains

    Authors (first, second and last of 4)

    • Alexandre S. Lawrenson
    • David L. Cooper
    • Neil G. Berry

    • Content type: Original Paper
    • Open Access
    • Published: 17 August 2018

    • Article: 237

    

38. Chemical reactivity of the frustrated Lewis pairs in borophosphines: a theoretical analysis of their Lewis acidity, Lewis basicity and Fukui function

    Authors

    • Mariano Méndez
    • Andrés Cedillo

    • Content type: Original Paper
    • Published: 17 August 2018

    • Article: 238

    

39. Time-dependent pair density from the principle of minimum Fisher information

    Authors

    • Á. Nagy

    • Content type: Original Paper
    • Published: 15 August 2018

    • Article: 234

40. High-temperature superconductivity as viewed from the maximum hardness principle

    Authors

    • Wojciech Grochala
    • Mariana Derzsi

    • Content type: Original Paper
    • Open Access
    • Published: 14 August 2018

    • Article: 233

    

41. Ligand-induced symmetry breaking and concomitant blueshift in the emission wavelength of an octahedral chromium complex

    Authors

    • Manoj Majumder
    • Satadal Paul
    • Anirban Misra

    • Content type: Original Paper
    • Published: 11 August 2018

    • Article: 230

    

42. Chemical descriptors for describing physico-chemical properties with applications to geosciences

    Authors

    • Jean-Louis Vigneresse
    • Laurent Truche

    • Content type: Original Paper
    • Published: 11 August 2018

    • Article: 231

    

43. Confinement induced catalytic activity in a Diels-Alder reaction: comparison among various CB[n], n = 6–8, cavitands

    Authors

    • Manas Ghara
    • Debdutta Chakraborty
    • Pratim K. Chattaraj

    • Content type: Original Paper
    • Published: 10 August 2018

    • Article: 228

    

44. Using local softness to reveal oxygen participation in redox processes in cathode materials

    Authors

    • Luis Ignacio Perea-Ramírez
    • Alfredo Guevara-García
    • Marcelo Galván

    • Content type: Original Paper
    • Published: 09 August 2018

    • Article: 227

    

45. Theoretical investigations of the chemical bonding in MM′O₂ clusters (M, M′ = Be, Mg, Ca)

    Authors

    • Robert Ponec
    • David L. Cooper

    • Content type: Original Paper
    • Published: 08 August 2018

    • Article: 226

    

46. Computational studies on the hydride transfer barrier for the catalytic hydrogenation of CO₂ by different Ni(II) complexes

    Authors (first, second and last of 5)

    • Santu Biswas
    • Animesh Chowdhury
    • Pranab Sarkar

    • Content type: Original Paper
    • Published: 07 August 2018

    • Article: 224

    

47. Accuracy of auxiliary density functional theory hybrid calculations for activation and reaction enthalpies of pericyclic reactions

    Authors (first, second and last of 4)

    • José R. Gómez-Pérez
    • Francisco A. Delesma
    • Andreas M. Köster

    • Content type: Original Paper
    • Published: 04 August 2018

    • Article: 223

    

48. Exploring triazine and heptazine based self assembled molecular materials through first principles investigations

    Authors

    • Ankush Singhal
    • Srinivasu Kancharlapalli
    • Swapan K. Ghosh

    • Content type: Original Paper
    • Published: 26 July 2018

    • Article: 217

    

49. SCI: a robust and reliable density-based descriptor to determine multiple covalent bond orders

    Authors (first, second and last of 6)

    • Ying Huang
    • Lianghong Liu
    • Shubin Liu

    • Content type: Original Paper
    • Published: 21 July 2018

    • Article: 213

    

50. Information equilibria, subsystem entanglement, and dynamics of the overall entropic descriptors of molecular electronic structure

    Authors

    • Roman F. Nalewajski

    • Content type: Original Paper
    • Open Access
    • Published: 19 July 2018

    • Article: 212