Retraction Note to: Theoretical study of the fragmentation of ionized benzophenone Noura KhemiriManef AbderrabbaSabri Messaoudi Retraction Note 02 March 2019 Article: 85
Motion in a crowded environment: the influence of obstacles’ size and shape and model of transport Piotr PolanowskiAndrzej Sikorski Original Paper Open access 02 March 2019 Article: 84
Improving the theoretical description of charge transport in organic crystals Wiliam F. da CunhaSara S. de BritoPedro H. de Oliveira Neto Original Paper 02 March 2019 Article: 83
Argo: a data analysis program for quantum chemical calculations Emmanouil C. SemidalasCharis E. Semidalas Original Paper 02 March 2019 Article: 82
Relationship between photo-physical and electrochemical properties of D-π-A compounds regarding solar cell applications. 1. Substituent type effect in photovoltaic performance E. OrtegaJean Christian BernèdeMaria Angelica del Valle Original Paper 27 February 2019 Article: 81
Insights into DNA polymerase δ’s mechanism for accurate DNA replication M. C. FoleyL. CoutoA. Boyke Original Paper 27 February 2019 Article: 80
Predicting protein tertiary structure and its uncertainty analysis via particle swarm sampling Óscar ÁlvarezJuan Luis Fernández-MartínezAndrzej Kloczkowski Original Paper 27 February 2019 Article: 79
Computational insight into the contribution of para-substituents on the reduction potential, proton affinity, and electronic properties of nitrobenzene compounds Adebayo A. AdeniyiJeanet Conradie Original Paper 26 February 2019 Article: 78
Co-doped triel–pnicogen graphene as metal-free catalyst for CO oxidation: Role of multi-center covalency Sadegh SadeghiMitra Amani Original Paper 26 February 2019 Article: 77
Physical properties of model biological lipid bilayers: insights from all-atom molecular dynamics simulations Ganesh ShahaneWei DingMario Orsi Original Paper Open access 26 February 2019 Article: 76
Designing new quinoline-based organic photosensitizers for dye-sensitized solar cells (DSSC): a theoretical investigation Giovanny Carvalho dos SantosEliezer Fernando OliveiraLuiz Carlos da Silva-Filho Original Paper 23 February 2019 Article: 75
Structural study to analyze the DNA-binding properties of DsrC protein from the dsr operon of sulfur-oxidizing bacterium Allochromatium vinosum Semanti GhoshAngshuman Bagchi Original Paper 23 February 2019 Article: 74
Theoretical study of adsorption characteristics and the environmental influence for metronidazole on photocatalytic TiO2 anatase surfaces Qiaoqiao QinHaichuan QinLaicai Li Original Paper 21 February 2019 Article: 73
Influence of nanotube section on carboplatin confinement Jérémy BentinEric DuvergerFabien Picaud Original Paper 21 February 2019 Article: 72
Density functional theory study of selective aerobic oxidation of cyclohexane: the roles of acetic acid and cobalt ion Enxian YuanHanzhong LiuJiangyong Liu Original Paper 20 February 2019 Article: 71
Effect of aluminum content on detonation velocity and density of emulsion explosives Arvind Kumar MishraHemant AgrawalManamohan Raut Original Paper 18 February 2019 Article: 70
Study of the Wilcox torsion balance in solution for a Tröger’s base derivative with hexyl-and heptyl substituents using a combined molecular mechanics and quantum chemistry approach Andreas HeßelmannFederica Ferraro Original Paper 18 February 2019 Article: 69
Revealing solvent-dependent folding behavior of mycolic acids from Mycobacterium tuberculosis by advanced simulation analysis Wilma GroenewaldRicardo A. Parra-CruzAnna K. Croft Original Paper Open access 14 February 2019 Article: 68
A DFT-based study of the hydrogen-bonding interactions between myricetin and ethanol/water Yan-Zhen ZhengGeng DengLi-Ming Wu Original Paper 14 February 2019 Article: 67
CO2 adsorption in nitrogen-doped single-layered graphene quantum dots: a spectroscopic investigation Pedro H. de Oliveira NetoJoão P. C. C. RodriguesWiliam F. da Cunha Original Paper 14 February 2019 Article: 66
An in silico design of bioavailability for kinase inhibitors evaluating the mechanistic rationale in the CYP metabolism of erlotinib Sai Manohar ChelliParth GuptaSiva Kumar Belliraj Original Paper 14 February 2019 Article: 65
Donor–acceptor symmetric and antisymmetric tunneling matrix elements: a pathway model investigation of protein electron transfer P. C. P. de AndradeJ. C. O. Guerra Original Paper 13 February 2019 Article: 64
Influences of pressure on structural and electronic properties of four types of HMX Han QinMeng-Fan ShiQi-Jun Liu Original Paper 13 February 2019 Article: 63
Partial combination of composite strategy and the B3LYP functional for the calculation of enthalpies of formation Mariana Toretti CaldeiraRogério Custodio Original Paper 12 February 2019 Article: 62
Exploring the mechanism of alkene hydrogenation catalyzed by defined iron complex from DFT computation Cai-Hong GuoDandan YangHaijun Jiao Original Paper 12 February 2019 Article: 61
State-specific electrostatic potential descriptors for estimating solvatochromic effects Lulu WangShiwei Yin Original Paper 12 February 2019 Article: 60
Atomistic analysis of the thermomechanical properties of Sn–Ag–Cu solder materials at the nanoscale with the MEAM potential M. MotalabR. PaulJ. C. Suhling Original Paper 11 February 2019 Article: 59
Spin polarization in graphene nanoribbons functionalized with nitroxide Vitaly MorozovEvgeny Tretyakov Original Paper 09 February 2019 Article: 58
Effect of external electric field on C–X ··· π halogen bonds Ahmet TokatlıFatmagül TunçFatih Ucun Original Paper 08 February 2019 Article: 57
A theoretical exploration of the intermolecular interactions between resveratrol and water: a DFT and AIM analysis A. SuvithaN. S. VenkataramananY. Kawazoe Original Paper 08 February 2019 Article: 56
Analysis of two novel 1–4 quinolinone structures with bromine and nitrobenzyl ligands Lidiane J. MicheliniWesley F. VazHamilton B. Napolitano Original Paper 08 February 2019 Article: 55
Molecular modeling and experimental study of a new peptide-based microextraction fiber for preconcentrating morphine in urine samples Bamdad Riahi-ZanjaniMahdi Balali-MoodAdel Ghorani-Azam Original Paper 08 February 2019 Article: 54