Festschrift in Honor of Henry Chermette

Articles (41 in this collection)

1. On understanding the chemical origin of band gaps

   Authors

   • J. Contreras-García
   • Carlos Cardenas

   • Content type: Original Paper
   • Published: 25 August 2017

   • Article: 271

   

2. Electronic fine structure calculation of metal complexes with three-open-shell s, d, and p configurations

   Authors

   • Harry Ramanantoanina
   • Claude Daul

   • Content type: Original Paper
   • Published: 26 July 2017

   • Article: 243

   

3. Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study

   Authors (first, second and last of 6)

   • Ramón Alain Miranda-Quintana
   • Marco Martínez González
   • Christophe Morell

   • Content type: Original Paper
   • Published: 22 July 2017

   • Article: 236

   

4. Hardness maximization or equalization? New insights and quantitative relations between hardness increase and bond dissociation energy

   Authors

   • László von Szentpály

   • Content type: Original Paper
   • Published: 01 July 2017

   • Article: 217

   

5. Donation and back-donation analyzed through a charge transfer model based on density functional theory

   Authors

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

   • Content type: Original Paper
   • Published: 20 June 2017

   • Article: 207

   

6. Analysis of molecular and (di)atomic dual-descriptor functions and matrices

   Authors (first, second and last of 5)

   • Diego R. Alcoba
   • Ofelia B. Oña
   • Patrick Bultinck

   • Content type: Original Paper
   • Published: 10 May 2017

   • Article: 185

   

7. Racemization and transesterification of alkyl hydrogeno-phenylphosphinates

   Authors (first, second and last of 6)

   • Guilhem Javierre
   • Rémy Fortrie
   • Frédéric Fotiadu

   • Content type: Original Paper
   • Published: 27 April 2017

   • Article: 168

   

8. Metal–metal bonding in 1st, 2nd and 3rd row transition metal complexes: a topological analysis

   Authors

   • Benjamin Schweitzer
   • Chantal Daniel
   • Christophe Gourlaouen

   • Content type: Original Paper
   • Published: 19 April 2017

   • Article: 163

   

9. A first-principles study of Ni _n Pd _n (n = 1 − 5) clusters

   Authors (first, second and last of 4)

   • Aldo Cervantes-Flores
   • Heriberto Cruz-Martínez
   • Patrizia Calaminici

   • Content type: Original Paper
   • Published: 13 April 2017

   • Article: 161

   

10. Link between generalized nonidempotency and complexity measures

    Authors

    • Á. Nagy
    • E. Romera

    • Content type: Original Paper
    • Published: 13 April 2017

    • Article: 159

    

11. Benchmarking pK_a prediction methods for Lys115 in acetoacetate decarboxylase

    Authors (first, second and last of 4)

    • Yuli Liu
    • Anand H. G. Patel
    • Paul W. Ayers

    • Content type: Original Paper
    • Published: 05 April 2017

    • Article: 155

    

12. DFT study of isomers of the ruthenium dihydride complex RuH₂(CO)₂(AsMe₂Ph)₂

    Authors (first, second and last of 6)

    • R. Ben Said
    • K. Essalah
    • H. Chermette

    • Content type: Original Paper
    • Published: 31 March 2017

    • Article: 146

    

13. Performance of wave function and density functional methods for water hydrogen bond spin–spin coupling constants

    Authors

    • J. M. García de la Vega
    • S. Omar
    • J. San Fabián

    • Content type: Original Paper
    • Published: 24 March 2017

    • Article: 134

    

14. Strain-induced electronic band convergence: effect on the Seebeck coefficient of Mg₂Si for thermoelectric applications

    Authors

    • H. Balout
    • P. Boulet
    • M.-C. Record

    • Content type: Original Paper
    • Published: 23 March 2017

    • Article: 130

    

15. Molecular modeling and infrared and Raman spectroscopy of the crystal structure of the chiral antiparasitic drug Praziquantel

    Authors

    • Ana Borrego-Sánchez
    • Alfonso Hernández-Laguna
    • C. Ignacio Sainz-Díaz

    • Content type: Original Paper
    • Published: 08 March 2017

    • Article: 106

    

16. On the accuracy of population analyses based on fitted densities^#

    Authors

    • Aurélien de la Lande
    • Carine Clavaguéra
    • Andreas Köster

    • Content type: Original Paper
    • Published: 02 March 2017

    • Article: 99

    

17. Theoretical calculation of polarizability isotope effects

    Authors

    • Félix Moncada
    • Roberto Flores-Moreno
    • Andrés Reyes

    • Content type: Original Paper
    • Published: 22 February 2017

    • Article: 90

    

18. Metadynamics combined with auxiliary density functional and density functional tight-binding methods: alanine dipeptide as a case study

    Authors (first, second and last of 4)

    • Jerome Cuny
    • Kseniia Korchagina
    • Tzonka Mineva

    • Content type: Original Paper
    • Published: 15 February 2017

    • Article: 72

    

19. The role of water in the elastic properties of aluminosilicate zeolites: DFT investigation

    Authors (first, second and last of 5)

    • Ilya A. Bryukhanov
    • Andrey A. Rybakov
    • Daniel P. Vercauteren

    • Content type: Original Paper
    • Published: 14 February 2017

    • Article: 68

    

20. When does a functional correctly describe both the structure and the energy of the transition state?

    Authors (first, second and last of 4)

    • Neil Qiang Su
    • Pascal Pernot
    • Andreas Savin

    • Content type: Original Paper
    • Published: 09 February 2017

    • Article: 65

    

21. Methodological CASPT2 study of the valence excited states of an iron-porphyrin complex

    Authors

    • Nadia Ben Amor
    • Adrien Soupart
    • Marie-Catherine Heitz

    • Content type: Original Paper
    • Published: 04 February 2017

    • Article: 53

    

22. Theoretical investigation of oligomer structure and optoelectronic properties for [4-(methoxyphenyl)acetonitrile]_n (n=1-5)

    Authors (first, second and last of 5)

    • W. Taouali
    • M. E. Casida
    • K. Alimi

    • Content type: Original Paper
    • Published: 02 February 2017

    • Article: 41

    

23. A computational study on the role of noncovalent interactions in the stability of polymer/graphene nanocomposites

    Authors (first, second and last of 7)

    • S. Güryel
    • M. Alonso
    • F. De Proft

    • Content type: Original Paper
    • Published: 02 February 2017

    • Article: 43

    

24. Application of dual descriptor to understand the activity of C u/Z r O ₂ catalysts in the water gas shift reaction

    Authors

    • María Luisa Cerón
    • Mònica Calatayud

    • Content type: Original Paper
    • Published: 24 January 2017

    • Article: 34

    

25. Methylenecyclopropene: local vision of the first ¹B₂ excited state

    Authors (first, second and last of 4)

    • Julien Racine
    • Mohamed Abdelhak Touadjine
    • Stéphane Humbel

    • Content type: Original Paper
    • Published: 07 January 2017

    • Article: 22

    

26. A quantum chemistry evaluation of the stereochemical activity of the lone pair in Pb^II complexes with sequestering ligands

    Authors

    • Aurélien Moncomble
    • Jean-Paul Cornard
    • Michel Meyer

    • Content type: Original Paper
    • Published: 07 January 2017

    • Article: 24

    

27. A theoretical study of the diastereoselective allylation of aldehydes with new chiral allylsilanes

    Authors

    • Vincent Tognetti
    • Samir Bouzbouz
    • Laurent Joubert

    • Content type: Original Paper
    • Published: 09 December 2016

    • Article: 5

    

28. Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory

    Authors (first, second and last of 4)

    • Ying Huang
    • Chunying Rong
    • Shubin Liu

    • Content type: Original Paper
    • Published: 08 December 2016

    • Article: 3

    

29. Coordination complexes of 4-methylimidazole with Zn^II and Cu^II in gas phase and in water: a DFT study

    Authors (first, second and last of 4)

    • Malek Boukallaba
    • Boutheïna Kerkeni
    • Dorothée Berthomieu

    • Content type: Original Paper
    • Published: 02 December 2016

    • Article: 301

    

30. Characterization of B-H agostic compounds involved in the dehydrogenation of amine-boranes by group 4 metallocenes

    Authors

    • Jingwen Zhu
    • Emilie-Laure Zins
    • Mohammad Esmaïl Alikhani

    • Content type: Original Paper
    • Published: 25 November 2016

    • Article: 294

    

31. Anchoring groups for dyes in p-DSSC application: insights from DFT

    Authors (first, second and last of 5)

    • Michael Wykes
    • Fabrice Odobel
    • Frédéric Labat

    • Content type: Original Paper
    • Published: 16 November 2016

    • Article: 289

    

32. Acute aquatic toxicity of organic solvents modeled by QSARs

    Authors (first, second and last of 8)

    • A. Levet
    • C. Bordes
    • P. Lantéri

    • Content type: Original Paper
    • Published: 09 November 2016

    • Article: 288

    

33. A DFT investigation of a bulky biomimetic model catalyzing the 5′-outer ring deiodination of thyroxine

    Authors (first, second and last of 4)

    • Mariagrazia Fortino
    • Tiziana Marino
    • Emilia Sicilia

    • Content type: Original Paper
    • Published: 05 November 2016

    • Article: 287

    

34. Fast and accurate hybrid QM//MM approach for computing anharmonic corrections to vibrational frequencies

    Authors (first, second and last of 4)

    • Loïc Barnes
    • Baptiste Schindler
    • Abdul-Rahman Allouche

    • Content type: Original Paper
    • Published: 02 November 2016

    • Article: 285

    

35. Is photoisomerization required for NO photorelease in ruthenium nitrosyl complexes?

    Authors (first, second and last of 5)

    • Juan Sanz García
    • Fabienne Alary
    • Jean-Louis Heully

    • Content type: Original Paper
    • Published: 29 October 2016

    • Article: 284

    

36. DFT analysis of the electronic structure of Fe(IV) species active in nitrene transfer catalysis: influence of the coordination sphere

    Authors

    • Ranjan Patra
    • Pascale Maldivi

    • Content type: Original Paper
    • Published: 27 October 2016

    • Article: 278

    

37. Possible sequestration of polar gas molecules by superhalogen supported aluminum nitride nanoflakes

    Authors

    • Debdutta Chakraborty
    • Pratim Kumar Chattaraj

    • Content type: Original Paper
    • Published: 25 October 2016

    • Article: 271

    

38. Vibronic coupling to simulate the phosphorescence spectra of Ir(III)-based OLED systems: TD-DFT results meet experimental data

    Authors (first, second and last of 5)

    • Houmam Belaidi
    • Salah Belaidi
    • Abdou Boucekkine

    • Content type: Original Paper
    • Published: 15 October 2016

    • Article: 265

    

39. Formazanate boron difluoride dyes: discrepancies between TD-DFT and wavefunction descriptions

    Authors (first, second and last of 4)

    • Adèle D. Laurent
    • Edwin Otten
    • Denis Jacquemin

    • Content type: Original Paper
    • Published: 11 October 2016

    • Article: 263

    

40. Influence of microhydration on the structures and proton-induced charge transfer in RNA intermediates

    Authors

    • M. C. Bacchus-Montabonel
    • F. Calvo

    • Content type: Original Paper
    • Published: 11 October 2016

    • Article: 262

    

41. Benchmarking the DFT methodology for assessing antioxidant-related properties: quercetin and edaravone as case studies

    Authors (first, second and last of 7)

    • Mario Vincenzo La Rocca
    • Malvina Rutkowski
    • Carlo Adamo

    • Content type: Original Paper
    • Published: 29 September 2016

    • Article: 250