Festschrift in honor of Fernand Spiegelmann

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

In this topical collection (26 articles)

previous disabled Page of 2

  1. Regular Article

    Simulation of vibrationally resolved absorption spectra of neutral and cationic polyaromatic hydrocarbons

    Rebecca J. Chadwick, Katherine Wickham… Article:185
    Download PDF (1262KB) View Article

  2. No Access

    Regular Article

    Can a decrease in anti-aromaticity increase the dihydrogen activation ability of a frustrated phosphorous/borane Lewis pair?: a DFT study

    Manas Ghara, Pratim Kumar Chattaraj Article:183

  3. Regular Article

    Comparison of DAFH and FALDI-like approaches

    David L. Cooper, Jurgens H. de Lange, Robert Ponec Article:179
    Download PDF (1719KB) View Article

  4. Regular Article

    The eigenvalue problem of one-dimensional Dirac operator

    Jacek Karwowski, Artur Ishkhanyan, Andrzej Poszwa Article:178
    Download PDF (1094KB) View Article

  5. No Access

    Regular Article

    QSAR modeling of PET imaging agents for the diagnosis of Parkinson’s disease targeting dopamine receptor

    Priyanka De, Kunal Roy Article:176

  6. Regular Article

    Energy landscapes of perfect and defective solids: from structure prediction to ion conduction

    Neil L. Allan, Sergio Conejeros, Judy N. Hart… Article:151
    Download PDF (1736KB) View Article

  7. No Access

    Regular Article

    Dramatic relativistic and magnetic Breit effects for the superheavy reaction Og + 3Ts2 → OgTs6: prediction of atomization energy and the existence of the superheavy octahedral oganesson hexatennesside OgTs6

    Gulzari L. Malli, Gino A. DiLabio, Walter Loveland… Article:137

  8. No Access

    Regular Article

    A scale of atomic magnetizability

    Hiteshi Tandon, Tanmoy Chakraborty, Vandana Suhag Article:105

  9. No Access

    Regular Article

    Relativistic effects for the superheavy reaction Og + 2Ts2 → OgTs4 (Td or D4h): dramatic relativistic effects for atomization energy of superheavy Oganesson tetratennesside OgTs4 and prediction of the existence of tetrahedral OgTs4

    Gulzari L. Malli, Martin Siegert… Article:75

  10. No Access

    Regular Article

    Chemical reactivity studies by the natural orbital functional second-order Møller–Plesset (NOF-MP2) method: water dehydrogenation by the scandium cation

    Jose M. Mercero, Jesus M. Ugalde, Mario Piris Article:74

  11. Regular Article

    Bonding in M(NHBMe)2 and M[Mn(CO)5]2 complexes (M=Zn, Cd, Hg; NHBMe=(HCNMe)2B): divalent group 12 metals with zero oxidation state

    Sudip Pan, Lili Zhao, Gernot Frenking Article:69
    Download PDF (1374KB) View Article

  12. No Access

    Regular Article

    An alternative approach to compute atomic hardness

    Poonam Yadav, Hiteshi Tandon, Babita Malik… Article:60

  13. No Access

    Regular Article

    Structure and electronic properties of [AunV]λ (n = 1–9; λ = 0, ± 1) nanoalloy clusters within density functional theory framework

    Prabhat Ranjan, Shayeri Das, Poonam Yadav, Hiteshi Tandon… Article:59

  14. No Access

    Regular Article

    Combinatorial enumeration of stereo, chiral and position isomers of polysubstituted halocarbons: applications to machine learning of proton and 35Cl NMR spectroscopy of halocarbons

    Krishnan Balasubramanian Article:58

  15. No Access

    Regular Article

    From quantum similarity measures to quantum analogy functors: tools for QShAR, quantitative shape-activity relations

    Paul G. Mezey Article:53

  16. No Access

    Regular Article

    Fluxional bis(phenoxy-imine) Zr and Ti catalysts for polymerization

    Sílvia Escayola, Artur Brotons-Rufes, Naeimeh Bahri-Laleh… Article:49

  17. No Access

    Regular Article

    Topological characterization of hexagonal and rectangular tessellations of kekulenes as traps for toxic heavy metal ions

    Micheal Arockiaraj, S. Prabhu, M. Arulperumjothi… Article:43

  18. No Access

    Regular Article

    The energy components of the extended transition state energy decomposition analysis are path functions: the case of water tetramer

    Miquel Solà, Miquel Duran, Jordi Poater Article:33

  19. No Access

    Regular Article

    Determination of stable structure of a cluster using convolutional neural network and particle swarm optimization

    Arka Mitra, Gourhari Jana, Ranita Pal, Pratiksha Gaikwad… Article:30

  20. No Access

    Regular Article

    Distance degree vector and scalar sequences of corona and lexicographic products of graphs with applications to dynamic NMR and dynamics of nonrigid molecules and proteins

    Medha Itagi Huilgol, B. Divya, Krishnan Balasubramanian Article:25
previous disabled Page of 2