Volume 120, Issue 4-6

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July 2008

Nino Russo Honorary Issue

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31 articles in this issue

The 60th Birthday of Nino Russo
V. Barone
T. Marino
M. Toscano
Editorial 22 April 2008 Pages: 321 - 323
Ab initio characterization of XH₃ (X=N, P). I. Ammonia, phosphine and their related ions and radicals: structure and thermochemistry
Cristina Puzzarini
Regular Article 15 March 2008 Pages: 325 - 336
On the properties of natural orbitals for chemical valence
Mariusz Radoń
Regular Article 07 March 2008 Pages: 337 - 339
An electron localization function and catastrophe theory analysis on the molecular mechanism of gas-phase identity S_N2 reactions
Victor Polo
Patricio Gonzalez-Navarrete
Juan Andres
Regular Article 29 February 2008 Pages: 341 - 349
Analysis of the metal–ligand bonds in [Mo(X)(NH₂)₃] (X = P, N, PO, and NO), [Mo(CO)₅(NO)]⁺, and [Mo(CO)₅(PO)]⁺
Giovanni F. Caramori
Gernot Frenking
Regular Article 12 March 2008 Pages: 351 - 361
Quantitative derivation of the bijective link between molecular data and UV–visible absorption spectra for diluted molecules: guidelines for non specialists
Rémy Fortrie
Henry Chermette
Regular Article 07 March 2008 Pages: 363 - 374
Electric field response of molecular reactivity descriptors: a case study
Rahul Kar
Sourav Pal
Regular Article 20 March 2008 Pages: 375 - 383
MP2 Study of synergistic effects between X–H/π (X = C,N,O) and π–π interactions
David Quiñonero
Antonio Frontera
Pere M. Deyà
Regular Article 19 February 2008 Pages: 385 - 393
Theoretical study of the gas-phase ethane C–H and C–C bonds activation by bare niobium cation
M. C. Michelini
I. Rivalta
E. Sicilia
Regular Article 29 February 2008 Pages: 395 - 403
On the TD-DFT UV/vis spectra accuracy: the azoalkanes
Denis Jacquemin
Eric A. Perpète
Carlo Adamo
Regular Article 26 February 2008 Pages: 405 - 410
Ligand binding properties of cobalamins
Dorota Rutkowska-Zbik
Malgorzata Witko
Grazyna Stochel
Regular Article 05 March 2008 Pages: 411 - 419
Interaction of uranyl ion with few molecules of water: thought (computational) scenarios with hydrogen bonding motif
Victor Ya. Antonchenko
Eugene S. Kryachko
Regular Article 05 March 2008 Pages: 421 - 428
Proton catalyzed hydrolytic deamination of cytosine: a computational study
V. Labet
A. Grand
L. A. Eriksson
Regular Article 26 February 2008 Pages: 429 - 435
Structure and electron paramagnetic resonance parameters of the manganese site of concanavalin A studied by density functional methods
Sandra Schinzel
Robert Müller
Martin Kaupp
Regular Article 28 February 2008 Pages: 437 - 445
Competition between Bailar and Ray-Dutt paths in conformational interconversion of tris-chelated complexes: a DFT study
Mario Amati
Francesco Lelj
Regular Article 29 February 2008 Pages: 447 - 457
Theoretical investigation of the catalytic mechanism of the protein arginine deiminase 4 enzyme
M. Leopoldini
T. Marino
M. Toscano
Regular Article 12 March 2008 Pages: 459 - 466
Theoretical study of the biologically important dioxo diiron diamond core structures
Lisa M. Pérez
Charles Edwin Webster
Michael B. Hall
Regular Article 15 April 2008 Pages: 467 - 478
Characterization of the active site of yeast RNA polymerase II by DFT and ReaxFF calculations
Rui Zhu
Florian Janetzko
Dennis R. Salahub
Regular Article 08 April 2008 Pages: 479 - 489
The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: a comparative study by time-dependent DFT calculations
Roberto Improta
Vincenzo Barone
Regular Article 04 January 2008 Pages: 491 - 497
Theoretical modeling of open-shell molecules in solution: a QM/MM molecular dynamics approach
Giuseppe Brancato
Nadia Rega
Vincenzo Barone
Regular Article 29 April 2008 Pages: 499 - 506
A theoretical investigation on the interaction of a new gene vector with DNA
Laurence Petit
Laurent Joubert
Carlo Adamo
Regular Article 05 March 2008 Pages: 507 - 513
Technical aspects of quantum chemical modeling of enzymatic reactions: the case of phosphotriesterase
Shi-Lu Chen
Wei-Hai Fang
Fahmi Himo
Regular Article 07 March 2008 Pages: 515 - 522
Computational methods applied to the discovery of stem cell factor ligands
Stefano Alcaro
Lorenzo Gontrani
Francesco Ortuso
Regular Article 13 March 2008 Pages: 523 - 531
Protein–protein recognition: a computational mutagenesis study of the MDM2–P53 complex
Irina S. Moreira
Pedro A. Fernandes
Maria J. Ramos
Regular Article 26 March 2008 Pages: 533 - 542
On the nature of the interaction between H₂ and metal-organic frameworks
Agnieszka Kuc
Thomas Heine
Hélio A. Duarte
Regular Article 26 March 2008 Pages: 543 - 550
Ab initio modeling of TiO₂ nanosheets
Andrea Vittadini
Maurizio Casarin
Regular Article 29 February 2008 Pages: 551 - 556
Elastic and dynamical properties of alkali-silicate glasses from computer simulations techniques
Alfonso Pedone
Gianluca Malavasi
M. Cristina Menziani
Regular Article 12 March 2008 Pages: 557 - 564
Density functional studies of coinage metal nanoparticles: scalability of their properties to bulk
Alberto Roldán
Francesc Viñes
Konstantin M. Neyman
Regular Article 26 February 2008 Pages: 565 - 573
Adsorption of transition metal atoms on the NiO(100) surface and on NiO/Ag(100) thin films
Fabrizio Cinquini
Livia Giordano
Gianfranco Pacchioni
Regular Article 23 February 2008 Pages: 575 - 582
Zn₇Cu₆: a magic cluster of brass?
Jessica Botticelli
René Fournier
Min Zhang
Regular Article 26 February 2008 Pages: 583 - 589
Evaluation of translational friction coefficients of micro-sized spherical probes in nematic liquid crystals
Antonino Polimeno
Silvia Carlotto
Regular Article 04 January 2008 Pages: 591 - 597

Volume 120, Issue 4-6

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