Analysis of uric acid adsorption on armchair silicene nanoribbons: a DFT study Tarun TarunDeep Kamal Kaur RandhawaNavjot Kaur Original Paper 27 February 2020 Article: 63
Towards an unified chemical model of secondary bonding Bernard SilviEsmaïl AlikhaniHenryk Ratajczak Original Paper 27 February 2020 Article: 62
On the nature of the interaction of copper hydride and halide with substituted ethylene and acetylene Serra ArslancanBarbara HerreraAl Mokhtar Lamsabhi Original Paper 22 February 2020 Article: 61
DDAPRED: a computational method for predicting drug repositioning using regularized logistic matrix factorization Xiaofeng WangRenxiang Yan Original Paper 15 February 2020 Article: 60
Ligand effects on coordination properties of organolithium compounds: insights from computational experiments on a “weakened” Li+ Hélène GérardPatrick ChaquinJacques Maddaluno Original Paper 13 February 2020 Article: 59
A computational study of thiol-containing cysteine amino acid binding to Au6 and Au8 gold clusters Pham Vu NhatPham Tran Nguyen NguyenNguyen Thanh Si Original Paper 13 February 2020 Article: 58
DFT study on tautomerism and natural bond orbital analysis of 4-substituted 1,2,4-triazole and its derivatives: solvation and substituent effects Abolfazl ShiroudiZahra SafaeiKhalil Pourshamsian Original Paper 13 February 2020 Article: 57
The hydrogen transfer reaction between the substance of triplet state thioxanthone and alkane with sp3 hybridization hydrogen Xiaotian ZhaoWanqiu HuangGuodong Ye Original Paper 11 February 2020 Article: 56
The diffusion, structural relaxation, and fragility of [VIO2+][Tf2N−]2 ionic liquid Shikai TianYi LuoGan Ren Original Paper 08 February 2020 Article: 55
Boron nitride nanotubes as containers for targeted drug delivery of doxorubicin Marjan A. NejadPhilipp UmstätterHerbert M. Urbassek Original Paper Open access 08 February 2020 Article: 54
Structure and electronic spectra of neutral and protonated forms of anticonvulsant drug lamotrigine Aleksander PraskiMaria JaworskaPiotr Lodowski Original Paper 08 February 2020 Article: 53
The high covalence of metal-ligand bonds as stability limiting factor: the case of Rh(IX)O4+ and Rh(IX)NO3 Mateusz A. DomańskiŁukasz WolańskiWojciech Grochala Original Paper Open access 07 February 2020 Article: 52
Experimental and theoretical studies of electrochemical oxidation of nicotinamide adenine dinucleotide at the modified SWCNT and graphene oxide İzzet KoçakHakan Alıcı Original Paper 07 February 2020 Article: 51
Comparative cation sensing properties of a newly designed urea linked ferrocene-benzimidazole dyad: a DFT study Kübra SarikavakGülbin KurtayFatma Sevin Original Paper 07 February 2020 Article: 50
Site-directed mutations of anti-amantadine scFv antibody by molecular dynamics simulation: prediction and validation Sanlei XieJianyi WangHaiyang Jiang Original Paper 04 February 2020 Article: 49
Theoretical study on the gas-phase reaction mechanism of ammonia with nitrous oxide Yuyan LiRongpei JiangAimin Pang Original Paper 04 February 2020 Article: 48
Vibrational, thermodynamic, and dielectric properties of ε-CL-20: first-principles calculations Dan HongWei ZengQi-Jun Liu Original Paper 04 February 2020 Article: 47
Theoretical study on the stability of the complexes A···BX3 [A = CH3NH3+, NH2CHNH2+, NH2CHOH+; B = Sn2+, Pb2+; X = F−, Cl−, Br−, I−] Mengmeng WangWei LiXunlei Ding Original Paper 03 February 2020 Article: 46
Effect of sodium gluconate on molecular conformation of polycarboxylate superplasticizer studied by the molecular dynamics simulation Huahui QiBaoguo MaQi Yang Original Paper 03 February 2020 Article: 45
Electronic structure of polythiophene gas sensors for chlorinated analytes Ayesha AshrafUmar FarooqKhurshid Ayub Original Paper 03 February 2020 Article: 44
EMPIRE: a highly parallel semiempirical molecular orbital program: 3: Born-Oppenheimer molecular dynamics Johannes T. MargrafMatthias HennemannTimothy Clark Software Report Open access 03 February 2020 Article: 43
If you do not try, you will never know! Christof M. JägerHarald Lanig Editorial 03 February 2020 Article: 42
Effects of boron doping on structural, electronic, elastic, and optical properties of energetic crystal 2,6-diamino-3,5-dinitropyrazine-1-oxide: a theoretical study using the first principles calculation and Hirshfeld surface analysis Qiong WuMingqun LiWeihua Zhu Original Paper 03 February 2020 Article: 41