Collection
International Conference on Systems and Processes in Physics, Chemistry and Biology (ICSPPCB-2018) in honor of Professor Pratim K. Chattaraj on his sixtieth birthday
- Submission status
- Closed
Guest edited by Pratim K. Chattaraj and Utpal Sarkar
Articles (55 in this collection)
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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
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Aluminum cluster for CO and O2 adsorption
Authors
- Bipasa Samanta
- Turbasu Sengupta
- Sourav Pal
- Content type: Original Paper
- Published: 06 December 2018
- Article: 2
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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
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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
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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
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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)
Authors (first, second and last of 5)
- Salima Lakehal
- Aicha Lakehal
- Henry Chermette
- Content type: Original Paper
- Published: 29 October 2018
- Article: 327
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On the best partitioning of the density functional energy
Authors
- Mel Levy
- Content type: Essay
- Published: 10 October 2018
- Article: 311
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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
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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
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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
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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
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A new comparison theorem on Hellmann potential
Authors
- K. D. Sen
- Debjit Mandal
- Content type: Original Paper
- Published: 28 September 2018
- Article: 299
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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Three-dimensional representation of the many-body quantum state
Authors
- Peter Holland
- Content type: Original Paper
- Open Access
- Published: 03 September 2018
- Article: 269
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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
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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
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The Hellmann-Feynman theorem: a perspective
Authors
- Peter Politzer
- Jane S. Murray
- Content type: Original Paper
- Published: 31 August 2018
- Article: 266
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Quantum simulation of nanosized materials: 100 years of mystery is solved
Authors
- Akitomo Tachibana
- Content type: Original Paper
- Published: 29 August 2018
- Article: 257
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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
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Statistical-like signature of molecular basis sets
Authors
- Ramon Carbó-Dorca
- Content type: Original Paper
- Published: 28 August 2018
- Article: 256
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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
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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
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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
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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
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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
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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
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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
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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
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Time-dependent pair density from the principle of minimum Fisher information
Authors
- Á. Nagy
- Content type: Original Paper
- Published: 15 August 2018
- Article: 234
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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