Theoretical study of the mixed ฯ-conjugated bridge effect on the nonlinear optical properties of corannulene derivative Yao-Dong SongQian-Ting Wang Original Paper 02 February 2021 Article: 66
Effect of ortho- and para-chlorine substitution on hydroxychlorochalcone Rogรฉrio F. CostaAntรดnio S. N. AguiarSolemar S. Oliveira Original Paper 02 February 2021 Article: 65
Carbon and germanium nanocages as anode electrodes in sodium-ion and potassium-ion batteries Jianfeng WangWeihua LiLina Ma Original Paper 02 February 2021 Article: 64
Molecular dynamics study of in silico mutations in the auto-inhibitory loop of human endothelial nitric oxide synthase FMN sub-domain D. PreethiSharmila AnishettyP. Gautam Original Paper 01 February 2021 Article: 63
Quantum chemical study of gas-phase reactions of isoprene with OH radicals producing highly oxidised second-generation products Anand Mohan VermaSatya Pal SinghR. P. Ojha Original Paper 01 February 2021 Article: 62
Role of water in the determination of protonation states of titratable residues Syeda Rehana Zia Original Paper 31 January 2021 Article: 61
DFT study of structural and electronic properties of 1,4-diarylcyclopenta[d] pyridazines and oxazines for non-linear optical applications Steven WildNathan Tice Original Paper 31 January 2021 Article: 60
Studying of the adsorption and diffusion behaviors of methane on graphene oxide by molecular dynamics simulation Zahra TaheriAli Nakhaei Pour Original Paper 30 January 2021 Article: 59
Identification of new BACE1 inhibitors for treating Alzheimerโs disease Pragya KushwahaVineeta SinghShafiul Haque Original Paper 30 January 2021 Article: 58
A DFT study on the adsorption of DNA nucleobases on the C3N nanotubes as a sequencer Jie ZhaoWenli LiSaeed Amir Aslanzadeh Original Paper 30 January 2021 Article: 57
A DFT-based analysis of adsorption properties of fluoride anion on intrinsic, B-doped, and Al-doped graphene Tao ChenLibao AnXiaotong Jia Original Paper 29 January 2021 Article: 56
Effectiveness of coarse graining degree and speedup on the dynamic properties of homopolymer Lijuan LiaoChangyu MengChenguang Huang Original Paper 28 January 2021 Article: 55
Theoretical investigations about the effect of electron-withdrawing groups on proprieties of A-ฯ-D-ฯ-A type small molecules donor for organic solar cells Chebil SamaherChemek MouradKamel Alimi Original Paper 28 January 2021 Article: 54
Mechanistic study of L-6-hydroxynicotine oxidase by DFT and ONIOM methods Ibrahim YildizBanu Sizirici Yildiz Original Paper 28 January 2021 Article: 53
A new isostructural halogenated chalcone with optical properties Gabriela S. LudovicoItallo H. S. BarrosHamilton B. Napolitano Original Paper 27 January 2021 Article: 52
Molecular polarizabilities of some energetic compounds Bisheng TanChuanguo ChaiXinping Long Original Paper 27 January 2021 Article: 51
The effect of external electric field and metal impurities on the interaction of HF and boraphene: a computational study Masoud ArabiehMansour Zahedi Original Paper 26 January 2021 Article: 50
Targeting ebola virus VP40 protein through novel inhibitors: exploring the structural and dynamic perspectives on molecular landscapes Shama KhanZeynab FakharAijaz Ahmad Original Paper 25 January 2021 Article: 49
Concentration-dependent adsorption of organic contaminants by graphene nanosheets: quantum-mechanical models Suman LataVikas Original Paper 25 January 2021 Article: 48
To inquire the effects of different geometric electrodes on current characteristics of C24 fullerene molecular junction Navneet KaurJupinder KaurRupinderjit Kaur Original Paper 25 January 2021 Article: 47
Computational studies of polyurethanases from Pseudomonas Vanessa Petry do CantoClaudia Elizabeth ThompsonPaulo Augusto Netz Original Paper 23 January 2021 Article: 46
Hexa-cata-hexabenzocoronene nanographene as a promising anode material for Mg-ion batteries Behlol HashemzadehLadan EdjlaliEsmail Vessally Original Paper 23 January 2021 Article: 45
A computational study on the interactions between a layered imine-based COF structure and selected anticancer drugs Rahim GhadariSevda GhanbariYousef Mohammadzadeh Original Paper 20 January 2021 Article: 44
Correction to: An analysis of structural phase transition and allied properties of cubic ReN and MoN compounds Madhu SarwanFaisal Shareef M.Sadhna Singh Correction 19 January 2021 Article: 43
Comment on โTheoretical investigation on bond and spectrum of cyclo[18]carbon (C18) with sp-hybridizedโ Zeyu LiuTian LuQinxue Chen Short comments 18 January 2021 Article: 42
Atomic structure and electrical property of ionic liquids at the MoS2 electrode with varying interlayer spacing Meichen WangYanlei WangHongyan He Original Paper 18 January 2021 Article: 41
In silico profiling and structural insights of zinc metal ion on O6-methylguanine methyl transferase and its interactions using molecular dynamics approach Marzieh GharouniHamid MosaddeghiAlireza Motavalizadehkakhky Original Paper 17 January 2021 Article: 40
819 molecular knot: a theoretical analysis of the electronic structure using an ONIOM approach Nelson H. MorgonAguinaldo R. de Souza Original Paper 15 January 2021 Article: 39
Ag (111) surface for ambient electrolysis of nitrogen to ammonia Jin-Rong HuoJia WangChao-Zheng He Original Paper 14 January 2021 Article: 38
Computational development and validation of a representative MDI-BDOโbased polyurethane hard segment model Baggya KarunarathnaRanga Srinath JayakodyKrishna Kuben Govender Original Paper 11 January 2021 Article: 37
Theoretical study on water adsorption and dissociation on the nickel surfaces Xuejie HouLingxi QiShaoli Liu Original Paper 09 January 2021 Article: 36
A probable means to an end: exploring P131 pharmacophoric scaffold to identify potential inhibitors of Cryptosporidium parvum inosine monophosphate dehydrogenase Kehinde F. OmolabiEmmanuel A. IwuchukwuMahmoud E. S. Soliman Original Paper 09 January 2021 Article: 35
CHARMM force field generation for a cationic thiophene oligomer with ffTK Erman KฤฑbrฤฑsNehir Nalฤฑncฤฑ BarbakNuran Elmacฤฑ Irmak Original Paper 09 January 2021 Article: 34
Ab initio study of spectroscopic properties at anharmonic force fields of LiNH2 Shanshan MaMeishan WangQiushuang Xu Original Paper 08 January 2021 Article: 33
Study the adsorption process of 5-Fluorouracil drug on the pristine and doped graphdiyne nanosheet Jingjing YuanAli Mohamadi Original Paper 08 January 2021 Article: 32
Computational study of X-doped hexagonal boron nitride (h-BN): structural and electronic properties (X = P, S, O, F, Cl) Qurat ul Ain AsifAkhtar HussainHafiz Muhammad Rafique Original Paper 08 January 2021 Article: 31
Molecular modelling of quinoline derivatives as telomerase inhibitors through 3D-QSAR, molecular dynamics simulation, and molecular docking techniques Keerti VishwakarmaHardik Bhatt Original Paper 07 January 2021 Article: 30
A DFT study on the adsorption of nucleobases with Au20 Shengqiang ZhouXiyuan SunGang Jiang Original Paper 07 January 2021 Article: 29
Microcanonical insights into the physicochemical stability of the coformulation of insulin with amylin analogues Rafael B. FrigoriFabio Rodrigues Original Paper 07 January 2021 Article: 28
Excited state and charge transfer dynamics in gas phase molecule of CH3NH3PbI3: first-principles study NitikaShiv Kumar DixitHaider Abbas Original Paper 07 January 2021 Article: 27
A comparative theoretical mechanism on simplified flavonoid derivatives and isoxazolone analogous as Michael system inhibitor Kelton L. B. SantosAuriekson N. QueirozRosivaldo S. Borges Original Paper 07 January 2021 Article: 26
Probabilistic divergence of a template-based modelling methodology from the ideal protocol Ashish Runthala Original Paper 07 January 2021 Article: 25
Theoretical study of effects of introducing varying linkages into bis-triazoles on energetic performance Jinting WuJin XuJianguo Zhang Original Paper 07 January 2021 Article: 24
Implementation of biomolecular logic gate using DNA and electrically doped GaAs nano-pore: a first principle paradigm Debarati DeyPradipta RoyDebashis De Original Paper 07 January 2021 Article: 23
Open-shell nature of non-IPR fullerene ะก40: isomers 29 (C2) and 40 (Td) Ayrat R. KhamatgalimovRustem I. IdrisovValeri I. Kovalenko Original Paper 07 January 2021 Article: 22
The effect of an electric field on ion separation and water desalination using molecular dynamics simulations Samaneh RikhtehgaranLuc T. Wille Original Paper 07 January 2021 Article: 21
Comparative modelling unravels the structural features of eukaryotic TCTP implicated in its multifunctional properties: an in silico approach Rakesh KumarShweta Saran Original Paper 07 January 2021 Article: 20
External electric field modulated second-order nonlinear optical response and visible transparency in hexalithiobenzene Ambrish Kumar Srivastava Original Paper 07 January 2021 Article: 19
Theoretical mechanistic study on the reaction of the methoxymethyl radical with nitrogen dioxide Yulei GuanXiangrui MengJirong Song Original Paper 07 January 2021 Article: 18
