Molecular and dissociative adsorption of tetrachlorodibenzodioxin on M-doped graphenes (M = B, Al, N, P): pure DFT and DFT + VdW calculations R. Behjatmanesh-ArdakaniA. Heydari Original Paper 03 June 2020 Article: 164
Ab initio predictions for the reaction mechanism and orbital topological properties of the formation of Neptunimine, Plutonimine, and its side products Peng LiWenxia NiuJie Ma Original Paper 31 May 2020 Article: 163
Binding modes of cabazitaxel with the different human β-tubulin isotypes: DFT and MD studies Lijuan ZhuChao ZhangHenry F. Schaefer III Original Paper 30 May 2020 Article: 162
Intermolecular hydrogen bond interactions in the thiourea/water complexes (Thio-(H2O)n) (n = 1, …, 5): X-ray, DFT, NBO, AIM, and RDG analyses Feride AkmanNoureddine IssaouiAleksandr S. Kazachenko Original Paper 29 May 2020 Article: 161
Pharmacophore development, drug-likeness analysis, molecular docking, and molecular dynamics simulations for identification of new CK2 inhibitors Sara HammadSouhila Bouaziz-TerrachetDalila Meziane Original Paper 29 May 2020 Article: 160
Electric double layer formation and storing energy processes on graphene-based supercapacitors from electrical and thermodynamic perspectives Eudes Eterno Fileti Original Paper 28 May 2020 Article: 159
Revealing the optoelectronic properties of Re-based double perovskites using the Tran-Blaha modified Becke-Johnson with density functional theory Sikander AzamMuhammad Arshad KamranXiaotian Wang Original Paper 28 May 2020 Article: 158
The potential application of borazine (B3N3)-doped nanographene decorated with halides as anode materials for Li-ion batteries: a first-principles study Rezvan RahimiMohammad Solimannejad Original Paper 28 May 2020 Article: 157
In silico identification of new inhibitors for βeta-2-glycoprotein I as a major antigen in antiphospholipid antibody syndrome Soodeh MahdianMahboobeh ZarrabiMaryam Shahhoseini Original Paper 26 May 2020 Article: 156
Hydrogen bonds in anoplin peptides aid in identification of a structurally stable therapeutic drug scaffold Shruti Sunil RanadeRajasekaran Ramalingam Original Paper 26 May 2020 Article: 155
The effect of different aromatic conjugated bridges on optoelectronic properties of diketopyrrolopyrrole-based donor materials for organic photovoltaics Shafiq UrRehmanAsma AlamWaheed UrRehman Original Paper 25 May 2020 Article: 154
A DFT study on the geometrical structures, electronic, and spectroscopic properties of inverse sandwich monocyclic boron nanoclusters ConBm (n = 1.2; m = 6–8) Siraj Ud Daula ShamimTashrifa HussainMd. Abul Hossain Original paper 25 May 2020 Article: 153
Balanced polarizable Drude force field parameters for molecular anions: phosphates, sulfates, sulfamates, and oxides Abhishek A. KognoleAsaminew H. AytenfisuAlexander D. MacKerell Jr Original Paper 24 May 2020 Article: 152
A reconnaissance DFT study of the full conformational analysis of N−formyl−L−serine−L−alanine−NH2 dipeptide Behzad ChahkandiMohammad Chahkandi Original Paper 24 May 2020 Article: 151
Non-regular hexagonal 2D carbon, an allotrope of graphene: a first-principles computational study K. IyakuttiV. J. SuryaY. Kawazoe Original Paper 23 May 2020 Article: 150
Host-guest complexation studies of NO3, NO2, CO2, and N2 gas with the calix[4]arene molecule Bouzid GassoumiHoucine GhallaRafik Ben Chaabane Original Paper 22 May 2020 Article: 149
Study on phonon spectra and heat capacities of CL-20/MTNP cocrystal and co-formers by density functional theory method Rong GuoJun TaoHong-Zhen Li Original Paper 22 May 2020 Article: 148
Phase stability and optoelectronic characteristics of Ba1−xBexS: a DFT-based simulation S. GaguiH. BendjeddouXiaotian Wang Original Paper 21 May 2020 Article: 147
DFT analysis of the interaction between Hg2+ and monodentate neutral ligands using NBO, EDA, and QTAIM Victor Hugo Malamace da SilvaJosé Walkimar de Mesquita CarneiroGlaucio Braga Ferreira Original Paper 20 May 2020 Article: 146
Bound state solutions of the Schrödinger equation and its application to some diatomic molecules C. A. OnateA. AbolarinwaN. K. Oladejo Original Paper 20 May 2020 Article: 145
Selected arylsulphonyl pyrazole derivatives as potential Chk1 kinase ligands—computational investigations Kornelia CzajaJacek KujawskiMarek K. Bernard Original Paper Open access 18 May 2020 Article: 144
Theoretical study of rhodium(III)-catalyzed synthesis of benzoxepine and coumarin Xinghui ZhangXi WuTeng Niu Original Paper 16 May 2020 Article: 143
Comparative modelling studies of fruit bromelain using molecular dynamics simulation Wei Cheng PangAizi Nor Mazila RamliAzzmer Azzar Abdul Hamid Original Paper 16 May 2020 Article: 142
High cell voltage and storage capacity of graphyne as the anode of K-ion batteries: computational studies Xiuxiu ZhangHamid Asadi Original Paper 16 May 2020 Article: 141
Study of structural, elastic, electronic, and vibrational properties of MRh2O4 (M = Cd and Zn) spinels: DFT-based calculations Ş. UğurS. AkbudakG. Bayrak Original paper 15 May 2020 Article: 140
Theoretical investigations on mechanisms and kinetics of CH2XO2 (X=F, Cl) with Cl reaction in the atmosphere Yunju ZhangYizhen TangBing He Original Paper 15 May 2020 Article: 139
A theoretical study of chemical bonding and topological and electrostatic properties of the anti-leprosy drug dapsone Niranjana Devi RajendranNatarajan MookanSatyavani Kaliamurthi Original Paper Open access 15 May 2020 Article: 138
Designing indenothiophene-based acceptor materials with efficient photovoltaic parameters for fullerene-free organic solar cells Zainab AfzalRiaz HussainChaudhary Jahrukh Tariq Original paper 13 May 2020 Article: 137
The nature of multiple boron-nitrogen bonds studied using electron localization function (ELF), electron density (AIM), and natural bond orbital (NBO) methods Grzegorz MierzwaAgnieszka J. GordonSlawomir Berski Original Paper Open access 13 May 2020 Article: 136
Theoretical study of ciprofloxacin antibiotic trapping on graphene or boron nitride oxide nanoflakes E. DuvergerF. Picaud Original Paper 13 May 2020 Article: 135
Effect of potassium on carbon adsorption on the Co(0001) surface Zheng ZhangShaoli LiuWenzuo Li Original Paper 12 May 2020 Article: 134
Mechanism of antioxidant properties of quercetin and quercetin-DNA complex Xiaoli SongYali WangLiguo Gao Original Paper 12 May 2020 Article: 133
Structural analyses and force fields comparison for NACore (68–78) and SubNACore (69–77) fibril segments of Parkinson’s disease Hakan Alıcı Original Paper 12 May 2020 Article: 132
A combined experimental and DFT/TD-DFT studies on the electronic structure, structural and optical properties of quinoline derivatives Mustafa KurbanTevfik Raci SertbakanBayram Gündüz Original Paper 11 May 2020 Article: 131
Design and properties of N,N’-linked bis-1,2,4-triazoles compounds as promising energetic materials Fang BaoShaohua JinLijie Li Original Paper 11 May 2020 Article: 130
Toward accurate prediction of amino acid derivatives structure and energetics from DFT: glycine conformers and their interconversions Chong ShuZhongming JiangMalgorzata Biczysko Original Paper 11 May 2020 Article: 129
Structural, electronic, and energetic investigations of acrolein adsorption on B36 borophene nanosheet: a dispersion-corrected DFT insight Hamza AllalYoughourta BelhocineNesrine Ammouchi Original Paper 09 May 2020 Article: 128
Ab initio studies of the effect of the fluorination on deprotonation reaction of the benzene sulfonic acid Akinori FukushimaHironori SakaiTakashi Tokumasu Original Paper 09 May 2020 Article: 127
Capacity of C4H8Ti4 cluster for adsorption of CO2 and CO: a computational study Ankur ChahalHaider Abbas Original paper 09 May 2020 Article: 126
Molecular dynamics simulation of coalescence kinetics and neck growth in laser additive manufacturing of aluminum alloy nanoparticles Jyotirmoy NandySeshadev SahooHrushikesh Sarangi Original Paper 09 May 2020 Article: 125
Effects of oligolignol sizes and binding modes on a GH11 xylanase inhibition revealed by molecular modeling techniques Auwal MuhammadPongsak KhunraeThana Sutthibutpong Original Paper 09 May 2020 Article: 124
Reaction mechanism of synthetic thorium sulfides: theoretical calculation study Huifeng ZhaoPeng LiJie Ma Original paper 09 May 2020 Article: 123
Understanding thermal and organic solvent stability of thermoalkalophilic lipases: insights from computational predictions and experiments Mohamed ShehataEmel TimucinOsman Uğur Sezerman Original Paper 08 May 2020 Article: 122
Pressure induced structural behavior of energetic cocrystal TNT/TNB: a density functional theory study Peng MaXuqin LiuLin Zhang Original Paper 08 May 2020 Article: 121
Druggability and drug-likeness concepts in drug design: are biomodelling and predictive tools having their say? Clement AgoniFisayo A. OlotuMahmoud E. Soliman Review 08 May 2020 Article: 120
Adsorption of hazardous atoms on the surface of TON zeolite and bilayer silica: a DFT study A. ShahmoradiM. Ghorbanzadeh AhangariAmin Hamed Mashhadzadeh Original Paper 07 May 2020 Article: 119
Cavity-trapped electrons: lithium doped tetracyano-2,6-naphthoquinodimethane (TNAP) systems Esmail VessallyServeh MajediAhmadreza Bekhradnia Original Paper 07 May 2020 Article: 118
Theoretical analysis of the regio- and stereoselective synthesis of spiroisoxazolines Nivedita Acharjee Original Paper 07 May 2020 Article: 117
A DFT study of isolated histidine interactions with metal ions (Ni2+, Cu2+, Zn2+) in a six-coordinated octahedral complex Latasha M. FranklinSharnek M. WalkerGlake Hill Original Paper 06 May 2020 Article: 116
Laser-induced depletion of ultrathin PFPE lubricants using a quantitative coarse-grained model Bei LiAnqi LeiChee How Wong Original Paper 06 May 2020 Article: 115