Jemmis Festschrift Collection

ISSN: 1432-881X (Print) 1432-2234 (Online)

In this topical collection (20 articles)

  1. No Access

    Regular Article

    Water molecule encapsulated in carbon nanotube model systems: effect of confinement and curvature

    Naresh K. Jena, Manoj K. Tripathy, Alok K. Samanta… Article:1205

  2. No Access

    Regular Article

    Magnitude of CH/O interactions between carbohydrate and water

    Seiji Tsuzuki, Tadafumi Uchimaru, Masuhiro Mikami Article:1192

  3. Editorial

    Research expedition of Prof. Eluvathingal D. Jemmis

    Prasad V. Bharatam, Gernot Frenking, G. Narahari Sastry Article:1164
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  4. No Access

    Regular Article

    Improved stability of water clusters (H2O)30–48: a Monte Carlo search coupled with DFT computations

    Fengyu Li, Yuan Liu, Lu Wang, Jijun Zhao, Zhongfang Chen Article:1163

  5. No Access

    Regular Article

    Tautomerism in drugs with benzimidazole carbamate moiety: an electronic structure analysis

    Yoganjaneyulu Kasetti, Prasad V. Bharatam Article:1160

  6. No Access

    Regular Article

    Hunting dimers

    Andrey Yu. Rogachev, Paul Jerabek, Susanne Klein… Article:1149

  7. No Access

    Regular Article

    Effect of substituents at the heteroatom on the structure and ligating properties of carbodicarbenes and its silicon analogs: a theoretical study

    Ankur Kanti Guha, Bidisha Konwar, Satyajit Sarmah… Article:1134

  8. No Access

    Regular Article

    A theoretical study of cation--π interactions: Li+, Na+, K+, Be2+, Mg2+ and Ca2+ complexation with mono- and bicyclic ring-fused benzene derivatives

    Tandabany C. Dinadayalane, Ayorinde Hassan… Article:1131

  9. No Access

    Regular Article

    Density functional theory studies on the Diels–Alder reaction of [3]dendralene with C60: an attractive approach for functionalization of fullerene

    P. Ravinder, V. Subramanian Article:1128

  10. No Access

    Regular Article

    Telluroformaldehyde and its derivatives: structures, ionization potentials, electron affinities and singlet–triplet gaps of the X2CTe and XYCTe (X,Y = H, F, Cl, Br, I and CN) species

    Naziah B. Jaufeerally, Hassan H. Abdallah… Article:1127

  11. No Access

    Regular Article

    Use of quantum mechanics/molecular mechanics-based FEP method for calculating relative binding affinities of FBPase inhibitors for type-2 diabetes

    R. S. Rathore, R. Nageswara Reddy, A. K. Kondapi… Article:1096

  12. No Access

    Regular Article

    Acetylene aggregates via cluster-building algorithm and molecular tailoring approach

    Anuja P. Rahalkar, Sachin D. Yeole, Shridhar R. Gadre Article:1095

  13. No Access

    Regular Article

    Behaviour of density functional theory for electric response properties at distorted geometries of molecules

    Sapana V. Shedge, Sayali P. Joshi, Sourav Pal Article:1094

  14. No Access

    Regular Article

    Exploration of conformations and quantum chemical investigation of l-tyrosine dimers, anions, cations and zwitterions: a DFT study

    Uppula Purushotham, G. Narahari Sastry Article:1093

  15. No Access

    Regular Article

    A theoretical investigation on the effect of π–π stacking interaction on 1H isotropic chemical shielding in certain homo- and hetero-nuclear aromatic systems

    Moumita Majumder, N. Sathyamurthy Article:1092

  16. No Access

    Regular Article

    The bonding in hexagonal Ba2/3Pt3B2 and CeCo3B2 type ternary metal borides

    Seeyearl Seong, Sik Young Choi, Thomas A. Albright Article:1091

  17. No Access

    Regular Article

    Binuclear dimethylaminoborole iron carbonyls: iron–iron multiple bonding versus nitrogen → iron dative bonding

    Jianlin Chen, Shaolin Chen, Liu Zhong, Hao Feng… Article:1090

  18. No Access

    Regular Article

    Structure-stability diagrams and stability-reactivity landscapes: a conceptual DFT study

    Pratim Kumar Chattaraj, Ranjita Das, Soma Duley… Article:1089

  19. No Access

    Regular Article

    Proton-bound homodimers involving second-row atoms

    Bun Chan, Janet E. Del Bene, Leo Radom Article:1088

  20. No Access

    Regular Article

    Chemical bonding in oblatonido ditantalaboranes and related compounds

    R. Bruce King, Sundargopal Ghosh Article:1087