Molecular dynamics simulation study reveals polar nature of pathogenic mutations responsible for stabilizing active conformation of kinase domain in leucine-rich repeat kinase II Sagar S. BhayyeK. RoyA. Saha Original Research 25 November 2017 Pages: 657 - 666
Solvent impact on the planarity and aromaticity of free and monohydrated zinc phthalocyanine: a theoretical study Łukasz GajdaTeobald KupkaMałgorzata A. Broda Original Research Open access 01 December 2017 Pages: 667 - 679
A quantum chemical study of the interactions of uracil as a constituent of ribonucleic acid (RNA) with thiazolidinedione and rhodanine bioactive molecules: an insight into energetic and structural features Behzad KhaliliMehdi Rimaz Original Research 02 December 2017 Pages: 681 - 702
Self-assembly mechanism based on charge density topological interaction energies Błażej DziukChristopher G. GianopoulosBartosz Zarychta Original Research Open access 04 December 2017 Pages: 703 - 713
Spectroscopic and time-dependent density functional investigation of the role of structure on the acid-base effects of citrinin detection Michael AppellKervin O. EvansWayne B. Bosma Original Research 08 December 2017 Pages: 715 - 723
Structural diversity of homobinuclear transition metal complexes of the phenazine ligand: theoretical investigation Noura NailiBachir Zouchoune Original Research 16 December 2017 Pages: 725 - 739
Reactivity indexes of antioxidant molecules from Rosmarinus officinalis D. Alejandro HernandezFrancisco J. Tenorio Original Research 19 December 2017 Pages: 741 - 751
Structural, electronic, and reactivity parameters of some triorganotin(IV) carboxylates: a DFT analysis Bharti BadhaniRita Kakkar Original Research 27 December 2017 Pages: 753 - 763
Fullerene quinazolinone conjugates targeting Mycobacterium tuberculosis: a combined molecular docking, QSAR, and ONIOM approach Ali MirchiNatalia SizochenkoJerzy Leszczynski Original Research 10 March 2018 Pages: 765 - 775
Molecular structures of metal macrocyclic compounds with nitrogen, oxygen, and sulfur atoms in macrocycles arising in “self-assembly” processes: quantum-chemical modeling O. V. Mikhailov Review Article 26 February 2018 Pages: 777 - 802
The structure of tris(chloromethyl)amine in the gas phase using quantum chemical calculations and gas electron diffraction and as a solid and melt using Raman spectroscopy Conor D. RankineSandra J. AtkinsonDerek A. Wann Original Research 26 February 2018 Pages: 803 - 813
3-Cyclopropyl-1,2-dimethyldiaziridine: synthesis and study of molecular structure by gas electron diffraction method Ekaterina P. AltovaVladimir V. KuznetsovIgor F. Shishkov Original Research 19 March 2018 Pages: 815 - 822
Structural analysis and probing the conformational space of dansylamide by means of gas-phase electron diffraction and quantum chemistry Marwan DakkouriGeorgiy GirichevValentina Petrova Original Research 17 April 2018 Pages: 823 - 835
Searching for a new family of modified CL-20 cage derivatives with high energy and low sensitivity Yue JiaoZhichao LiuWeihua Zhu Original Research 02 January 2018 Pages: 837 - 845
The influence of the negative hyperconjugation is relevant for the analysis of the π-π* conjugation with the mono-substitution and di-substitution of H2C= by O= and/or HN= in trans-buta-1,3-diene? Renato P. OrenhaRicardo VessecchiSérgio E. Galembeck Original Research 08 January 2018 Pages: 847 - 857
Hydrides, alkalides, and halides of calcium metal chain: electronic structure and NLO property Paramita BanerjeePrasanta K. Nandi Original Research 12 January 2018 Pages: 859 - 870
An NMR and DFT investigation on the interconversion of 9-substituented-N 6 -hydrazone-8-azaadenine derivatives: proton migration or conformational isomerization? Qiangwen FanYeming WangHong Yan Original Research 15 January 2018 Pages: 871 - 879
Theoretical analysis of tautomerization of succinimide and analogous compounds: insights from DFT approach Subhendu SarkarTamalika AshAbhijit K. Das Original Research 15 January 2018 Pages: 881 - 896
Computational study of the thermal decomposition and the thermochemistry of allyl ethers and allyl sulfides Lucía AristizabalMariana ÁngelRafael Notario Original Research 16 January 2018 Pages: 897 - 907
Novel X- and Y-substituted heterofullerenes X 4 Y 4 C 12 developed from the nanocage C 20 , where X = B, Al, Ga, Si and Y = N, P, As, Ge: a comparative investigation on their structural, stability, and electronic properties at DFT Maryam KoohiSomayeh Soleimani-AmiriMinoo Shariati Original Research 22 January 2018 Pages: 909 - 920
Trends in bond dissociation energies of brominated flame retardants from density functional theory Dan MafteiDragoș-Lucian IsacAlin-Constantin Dîrțu Original Research 23 January 2018 Pages: 921 - 927
Potential application of doped hexa-peri-hexabenzocoronene as NH3 gas sensor: a computational investigation Nabi JavadiMorteza Vatanparast Original Research 23 January 2018 Pages: 929 - 935
Stability and possible multiple metal-metal bonding in tetranuclear sandwich complexes of cyclooctatetraene ligand Bachir Zouchoune Original Research 24 January 2018 Pages: 937 - 945
Interplay of thermochemistry and Structural Chemistry, the journal (volume 28, 2017, issues 1–2) and the discipline Maja Ponikvar-SvetDiana N. ZeigerJoel F. Liebman Review Article 10 March 2018 Pages: 947 - 955