Theoretical study of carbon dioxide activation by metals (Co, Cu, Ni) supported on activated carbon Nguyen Ngoc HaNguyen Thi Thu HaLe Minh Cam Original Paper 04 December 2015 Article: 322
Dyotropic rearrangement of bridgehead substituents in closed dithienylethenes; conjugated verses non-conjugated analogues Tariq MahmoodMuhammad ArshadKhurshid Ayub Original Paper 03 December 2015 Article: 321
Theoretical investigations of the electronic structures of carbazole-based triphenylphosphine oxide derivatives, potential bipolar host materials in blue-phosphorescent devices Huili SunWei ShenMing Li Original Paper 02 December 2015 Article: 320
Theoretical study of tautomers and photoisomers of avobenzone by DFT methods Gustavo H. G. TrossiniVinicius G. MaltarolloAndré R. Baby Original Paper 02 December 2015 Article: 319
Theoretical investigations on stability of pyridylpentazoles, pyridazylpentazoles, triazinylpentazoles, tetrazinylpentazoles, and pentazinylpentazole searching for a replacement of phenylpentazole as N5 − source Xueli ZhangXuedong Gong Original Paper 28 November 2015 Article: 318
Single-molecular diodes based on opioid derivatives M. R. S. SiqueiraS. M. CorrêaA. M. J. C. Neto Original Paper 27 November 2015 Article: 317
Systematic analysis of structural and spectroscopic properties of neptunimine (HN=NpH2) and plutonimine (HN=PuH2) Peng LiWenxia NiuTao Gao Original Paper 25 November 2015 Article: 316
Theoretical investigation of the aromaticity and electronic properties of protonated and unprotonated molecules in the series hexaphyrin(1.0.0.1.0.0) to hexaphyrin(1.1.1.1.1.1) Gang SunXi-Xin DuanChun-Guang Liu Original Paper 20 November 2015 Article: 315
Ensembling and filtering: an effective and rapid in silico multitarget drug-design strategy to identify RIPK1 and RIPK3 inhibitors S. M. FayazG. K. Rajanikant Original Paper 20 November 2015 Article: 314
Photophysical properties of copper(I) complexes containing pyrazine-fused phenanthroline ligands: a joint experimental and theoretical investigation Shengxian XuJinglan WangYibo Wang Original Paper 20 November 2015 Article: 313
Investigation of the adsorption of polymer chains on amine-functionalized double-walled carbon nanotubes R. AnsariS. AjoriS. Rouhi Original Paper 19 November 2015 Article: 312
Theoretical study on alkali-metal doped N3H3 complexes: an in-depth understanding of the origin of electride and alkalide and their large nonlinear optical properties Wan-Ming LiangZeng-Xia ZhaoZhi-Ru Li Original Paper 17 November 2015 Article: 311
Functional insights from a comparative study on the dynamics of Antigen85 proteins and MPT51 from Mycobacterium tuberculosis Shobana SundarDavid AnnarajSharmila Anishetty Original Paper 12 November 2015 Article: 310
Product rotational angular momentum polarization of H + FCl (v = 0–5; j = 0, 3, 6, 9) → HF + Cl and HCl + F at Erel = 0.5–20 kcal mol−1 Victor Wei-Keh Chao (Wu) Original Paper 12 November 2015 Article: 309
An investigation of folic acid–protein association sites and the effect of this association on folic acid self-assembly Rajat GuptaPrasanta KalitaSanat Mohanty Original Paper 11 November 2015 Article: 308
The antiradical activity of some selected flavones and flavonols. Experimental and quantum mechanical study Zbigniew SrokaBeata ŻbikowskaJerzy Hładyszowski Original Paper 11 November 2015 Article: 307
Nonlinear optical behavior of Li n F (n = 2–5) superalkali clusters Ambrish Kumar SrivastavaNeeraj Misra Original Paper 06 November 2015 Article: 305
Pressure-induced phase transition in CrO2 Sebahaddin Alptekin Original Paper 05 November 2015 Article: 304
Study on electronic structures and properties of neutral and charged arsenic sulfides [As n S3 (−1,0,+1), n =1–6] with the Gaussian-3 scheme Bin LiuJucai Yang Original Paper 05 November 2015 Article: 303