Potential acetylcholinesterase inhibitors: molecular docking, molecular dynamics, and in silico prediction Alessandra S. KiametisMônica A. SilvaRicardo Gargano Original Paper 09 February 2017 Article: 67
The “sugar” coarse-grained DNA model N. A. KovalevaI. P. Koroleva (Kikot)E. A. Zubova Original Paper 09 February 2017 Article: 66
When does a functional correctly describe both the structure and the energy of the transition state? Neil Qiang SuPascal PernotAndreas Savin Original Paper 09 February 2017 Article: 65
Density functional theory study of interactions between carbon monoxide and iron tetraaza macrocyclic complexes, FeTXTAA (X = −Cl, −OH, −OCH3, −NH2, and –NO2) Isaias de Matos Mourão NetoAdilson Luís Pereira SilvaJaldyr de Jesus Gomes Varela Jr. Original Paper 09 February 2017 Article: 64
Monte Carlo studies of two-dimensional polymer–solvent systems Piotr PolanowskiJeremiasz K. JeszkaAndrzej Sikorski Original Paper Open access 09 February 2017 Article: 63
Theoretical studies of some bimolecular reactions during the decomposition of CH3NO2: reactions between NO2 and nine intermediates Ji-Dong ZhangLi-Li ZhangXin-Lu Cheng Original Paper 08 February 2017 Article: 62
Charge influence on the first dehydrogenation of methanol by Ptn q (n = 1–3, q = 0, +1, −1): a computational study Qingyun WangYihong Ding Original Paper 08 February 2017 Article: 61
A density functional theory investigation of the interaction of the tetraaqua calcium cation with bidentate carbonyl ligands Daniel Garcez S. QuattrociocchiMarcos Vinicius Monsores MeuserLeonardo Moreira da Costa Original Paper 08 February 2017 Article: 60
Polaron and bipolaron stability on paraphenylene polymers Maurício Bellissimo FalleirosGeraldo Magela e Silva Original Paper 06 February 2017 Article: 59
Viscosity of heptane-toluene mixtures. Comparison of molecular dynamics and group contribution methods Ana Milena VelásquezBibian A. Hoyos Original Paper 06 February 2017 Article: 58
New biochemical insight of conserved water molecules at catalytic and structural Zn2+ ions in human matrix metalloproteinase-I: a study by MD-simulation Bornali ChakrabartiHridoy R BairagyaK. Sekar Original Paper 04 February 2017 Article: 57
Benchmark, DFT assessments, cooperativity, and energy decomposition analysis of the hydrogen bonds in HCN/HNC oligomeric complexes Paulo McMiller C. de OliveiraJuliana A. B. SilvaRicardo L. Longo Original Paper 04 February 2017 Article: 56
Solvatochromic effect in absorption and emission spectra of star-shaped bipolar derivatives of 1,3,5-triazine and carbazole. A time-dependent density functional study Gleb V. BaryshnikovSergey V. BondarchukBoris F. Minaev Original Paper Open access 04 February 2017 Article: 55
Mechanism of extractive/oxidative desulfurization using the ionic liquid inimidazole acetate: a computational study Hanlu WangMingsheng XuRujin Zhou Original Paper 04 February 2017 Article: 54
Methodological CASPT2 study of the valence excited states of an iron-porphyrin complex Nadia Ben AmorAdrien SoupartMarie-Catherine Heitz Original Paper 04 February 2017 Article: 53
A joint theoretical and experimental characterization of two acene-thiophene derivatives Leonardo Evaristo de SousaArthur Akira MamiyaDemétrio Antônio da Silva Filho Original Paper 04 February 2017 Article: 52
Interactions of amino acids with aluminum octacarboxyphthalocyanine hydroxide. Experimental and DFT studies Marta Kliber-JasikMałgorzata A. BrodaJoanna Nackiewicz Original Paper Open access 04 February 2017 Article: 51
Benchmarking DFT methods with small basis sets for the calculation of halogen-bond strengths Antti SiiskonenArri Priimagi Original Paper 04 February 2017 Article: 50
Reactivity of phosphorene with a 3d element trioxide (CrO3) considering van der Waals molecular interactions: a DFT-D2 study Pamela Rubio-PeredaGregorio H. Cocoletzi Original Paper 04 February 2017 Article: 49
A computational modeling of Raman radial breathing-like mode frequencies of fullerene encapsulated inside single-walled carbon nanotubes Esmaeal GhavanlooS. Ahmad FazelzadehHashem Rafii-Tabar Original Paper 02 February 2017 Article: 48
The impact of viral RNA on the association free energies of capsid protein assembly: bacteriophage MS2 as a case study Karim M. ElSawy Original Paper 02 February 2017 Article: 47
Modifications of the chromophore of Spinach aptamer based on QM:MM calculations Katarína SkúpaJán Urban Original Paper 02 February 2017 Article: 46
How the extra methylene group affects the ligation properties of Glu vs. Asp and Gln vs. Asn amino acids: a DFT/PCM study Todor DudevLyudmila Doudeva Original Paper 02 February 2017 Article: 45
Evolution of methane density during melting in nanopores E. DundarC. WexlerB. Kuchta Original Paper 02 February 2017 Article: 44
A computational study on the role of noncovalent interactions in the stability of polymer/graphene nanocomposites S. GüryelM. AlonsoF. De Proft Original Paper 02 February 2017 Article: 43
Electron–phonon coupling effects on intrachain polaron recombination in conjugated polymers Fábio Ferreira MonteiroLuiz Antonio Ribeiro JuniorWiliam Ferreira da Cunha Original Paper 02 February 2017 Article: 42
Theoretical investigation of oligomer structure and optoelectronic properties for [4-(methoxyphenyl)acetonitrile]n (n=1-5) W. TaoualiM. E. CasidaK. Alimi Original Paper 02 February 2017 Article: 41
Polymerization of chloro-p-xylylenes, quantum-chemical study Cezary CzaplewskiKrzysztof SmalaraMaciej Bobrowski Original Paper Open access 24 January 2017 Article: 40
Chlorophenol sorption on multi-walled carbon nanotubes: DFT modeling and structure–property relationship analysis Marquita WatkinsNatalia SizochenkoJerzy Leszczynski Original Paper 24 January 2017 Article: 39
Evaluating Minnesota 2006 density functionals against some challenging problems in DFT Ali EbadiMaziar Noei Original Paper 24 January 2017 Article: 38
Modeling optical properties of polymer–solvent complexes: the chloroform influence on the P3HT and N2200 absorption spectra Rodrigo Maia Dias LedoLuciano Almeida LealLuiz Antonio Ribeiro Junior Original Paper 24 January 2017 Article: 37
Investigation of graphene-based nanomaterial as nanocarrier for adsorption of paclitaxel anticancer drug: a molecular dynamics simulation study Zohre HasanzadeHeidar Raissi Original Paper 24 January 2017 Article: 36
Synthesis, characterization, and computational study of the supramolecular arrangement of a novel cinnamic acid derivative S. S. OliveiraL. G. SantinH. B. Napolitano Original Paper 24 January 2017 Article: 35
Application of dual descriptor to understand the activity of C u/Z r O 2 catalysts in the water gas shift reaction María Luisa CerónMònica Calatayud Original Paper 24 January 2017 Article: 34