| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Ab initio characterization of XH3 (X=N, P). I. Ammonia, phosphine and their related ions and radicals: structure and thermochemistry
|
Puzzarini, Cristina
|
|
2008
|
120 |
4-6 |
p. 325-336
|
article
|
| 2 |
Ab initio modeling of TiO2 nanosheets
|
Vittadini, Andrea
|
|
2008
|
120 |
4-6 |
p. 551-556
|
article
|
| 3 |
Adsorption of transition metal atoms on the NiO(100) surface and on NiO/Ag(100) thin films
|
Cinquini, Fabrizio
|
|
2008
|
120 |
4-6 |
p. 575-582
|
article
|
| 4 |
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)]+
|
Caramori, Giovanni F.
|
|
2008
|
120 |
4-6 |
p. 351-361
|
article
|
| 5 |
An electron localization function and catastrophe theory analysis on the molecular mechanism of gas-phase identity SN2 reactions
|
Polo, Victor
|
|
2008
|
120 |
4-6 |
p. 341-349
|
article
|
| 6 |
A theoretical investigation on the interaction of a new gene vector with DNA
|
Petit, Laurence
|
|
2008
|
120 |
4-6 |
p. 507-513
|
article
|
| 7 |
Characterization of the active site of yeast RNA polymerase II by DFT and ReaxFF calculations
|
Zhu, Rui
|
|
2008
|
120 |
4-6 |
p. 479-489
|
article
|
| 8 |
Competition between Bailar and Ray-Dutt paths in conformational interconversion of tris-chelated complexes: a DFT study
|
Amati, Mario
|
|
2008
|
120 |
4-6 |
p. 447-457
|
article
|
| 9 |
Computational methods applied to the discovery of stem cell factor ligands
|
Alcaro, Stefano
|
|
2008
|
120 |
4-6 |
p. 523-531
|
article
|
| 10 |
Density functional studies of coinage metal nanoparticles: scalability of their properties to bulk
|
Roldán, Alberto
|
|
2008
|
120 |
4-6 |
p. 565-573
|
article
|
| 11 |
Elastic and dynamical properties of alkali-silicate glasses from computer simulations techniques
|
Pedone, Alfonso
|
|
2008
|
120 |
4-6 |
p. 557-564
|
article
|
| 12 |
Electric field response of molecular reactivity descriptors: a case study
|
Kar, Rahul
|
|
2008
|
120 |
4-6 |
p. 375-383
|
article
|
| 13 |
Evaluation of translational friction coefficients of micro-sized spherical probes in nematic liquid crystals
|
Polimeno, Antonino
|
|
2007
|
120 |
4-6 |
p. 591-597
|
article
|
| 14 |
Interaction of uranyl ion with few molecules of water: thought (computational) scenarios with hydrogen bonding motif
|
Antonchenko, Victor Ya.
|
|
2008
|
120 |
4-6 |
p. 421-428
|
article
|
| 15 |
Ligand binding properties of cobalamins
|
Rutkowska-Zbik, Dorota
|
|
2008
|
120 |
4-6 |
p. 411-419
|
article
|
| 16 |
MP2 Study of synergistic effects between X–H/π (X = C,N,O) and π–π interactions
|
Quiñonero, David
|
|
2008
|
120 |
4-6 |
p. 385-393
|
article
|
| 17 |
On the nature of the interaction between H2 and metal-organic frameworks
|
Kuc, Agnieszka
|
|
2008
|
120 |
4-6 |
p. 543-550
|
article
|
| 18 |
On the properties of natural orbitals for chemical valence
|
Radoń, Mariusz
|
|
2008
|
120 |
4-6 |
p. 337-339
|
article
|
| 19 |
On the TD-DFT UV/vis spectra accuracy: the azoalkanes
|
Jacquemin, Denis
|
|
2008
|
120 |
4-6 |
p. 405-410
|
article
|
| 20 |
Protein–protein recognition: a computational mutagenesis study of the MDM2–P53 complex
|
Moreira, Irina S.
|
|
2008
|
120 |
4-6 |
p. 533-542
|
article
|
| 21 |
Proton catalyzed hydrolytic deamination of cytosine: a computational study
|
Labet, V.
|
|
2008
|
120 |
4-6 |
p. 429-435
|
article
|
| 22 |
Quantitative derivation of the bijective link between molecular data and UV–visible absorption spectra for diluted molecules: guidelines for non specialists
|
Fortrie, Rémy
|
|
2008
|
120 |
4-6 |
p. 363-374
|
article
|
| 23 |
Structure and electron paramagnetic resonance parameters of the manganese site of concanavalin A studied by density functional methods
|
Schinzel, Sandra
|
|
2008
|
120 |
4-6 |
p. 437-445
|
article
|
| 24 |
Technical aspects of quantum chemical modeling of enzymatic reactions: the case of phosphotriesterase
|
Chen, Shi-Lu
|
|
2008
|
120 |
4-6 |
p. 515-522
|
article
|
| 25 |
The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: a comparative study by time-dependent DFT calculations
|
Improta, Roberto
|
|
2008
|
120 |
4-6 |
p. 491-497
|
article
|
| 26 |
Theoretical investigation of the catalytic mechanism of the protein arginine deiminase 4 enzyme
|
Leopoldini, M.
|
|
2008
|
120 |
4-6 |
p. 459-466
|
article
|
| 27 |
Theoretical modeling of open-shell molecules in solution: a QM/MM molecular dynamics approach
|
Brancato, Giuseppe
|
|
2008
|
120 |
4-6 |
p. 499-506
|
article
|
| 28 |
Theoretical study of the biologically important dioxo diiron diamond core structures
|
Pérez, Lisa M.
|
|
2008
|
120 |
4-6 |
p. 467-478
|
article
|
| 29 |
Theoretical study of the gas-phase ethane C–H and C–C bonds activation by bare niobium cation
|
Michelini, M. C.
|
|
2008
|
120 |
4-6 |
p. 395-403
|
article
|
| 30 |
The 60th Birthday of Nino Russo
|
Barone, V.
|
|
2008
|
120 |
4-6 |
p. 321-323
|
article
|
| 31 |
Zn7Cu6: a magic cluster of brass?
|
Botticelli, Jessica
|
|
2008
|
120 |
4-6 |
p. 583-589
|
article
|
Journal description