A new active learning approach for adsorbate–substrate structural elucidation in silico Maicon Pierre LourençoLizandra Barrios HerreraDennis R. Salahub Original Paper 03 June 2022 Article: 178
Atenolol-imprinted polymer: a DFT study Pollyanna P. MaiaLilian C. ZinClebio S. Nascimento Jr. Original Paper 02 June 2022 Article: 177
A new quinolinone-chalcone hybrid with potential antibacterial and herbicidal properties using in silico approaches Vitor S. DuarteRenata L. G. PaulaHamilton B. Napolitano Original Paper 02 June 2022 Article: 176
The influence of the oxygen vacancies on the Pt/TiO2 single-atom catalyst—a DFT study Yongkang ZhangYuhang WangFengping Wang Original Paper 31 May 2022 Article: 175
Nucleation parameters of SPC/E and TIP4P/2005 water vapor measured in NPT molecular dynamics simulations Tomáš Němec Original Paper 31 May 2022 Article: 174
Spectroscopic constants and anharmonic force field of dithioformic acid and its isomers: a theoretical study Weixiu PangXiaomin SongMeishan Wang Original Paper 28 May 2022 Article: 173
The effects of electronic structures of two non-fullerene systems on their photovoltaic performances Xiaohua XieTingting XuXinwei Zhao Original Paper 28 May 2022 Article: 172
In silico and in vitro study of Mycobacterium tuberculosis H37Rv uncharacterized protein (RipD): an insight on tuberculosis therapeutics Aregitu Mekuriaw AregaAjit Kumar DhalRajani Kanta Mahapatra Original Paper 27 May 2022 Article: 171
Ab-initio study of the electronic structure of LaF including spin–orbit coupling Joumana AssafRima AssafFouad El Haj Hassan Original Paper 26 May 2022 Article: 170
Aggregation behavior of partially contacted graphene sheets in six-carbon alkanes: all-atom molecular dynamics simulation Shenghui ChenQuanjiang LiMeishan Wang Original Paper 25 May 2022 Article: 169
Ab initio study of superoxide dismutase (SOD) and catalase activity of EUK-134 Mun-Hyok RiUn-Son RiYun-Sop Sin Original Paper 25 May 2022 Article: 168
ProFuMCell and ProModb: Web services for analyzing interaction-based functionally localized protein modules in a cell Barnali DasPralay Mitra Original Paper 25 May 2022 Article: 167
Unraveling the effects of interface orientation and crystallography on the deformation mechanisms of accumulative roll-bonded Cu-Nb–multilayered nanocomposites using molecular dynamics Anugraha ThyagaturLeslie T. Mushongera Original Paper 25 May 2022 Article: 166
Theoretical study of electronic and nonlinear optical properties of novel graphenylene-based materials with donor–acceptor frameworks Yao-Dong SongQian-Ting WangYan Wu Original Paper 24 May 2022 Article: 165
Enhancement of NLO properties of supersalt (Al(BH4)3)-doped graphene: a DFT study HumeraIjaz Ahmad BhattiT. A. Taha Original Paper 23 May 2022 Article: 164
A computationally affordable approach for accurate prediction of the binding affinity of JAK2 inhibitors Nguyen Thi MaiNgo Thi LanHuong Thi Thu Phung Original Paper 23 May 2022 Article: 163
Co(II), Ni(II), and Zn(II) complexes based on new hybrid imine-pyrazole ligands: structural, spectroscopic, and electronic properties Gabriel Rodrigues MartinsCristiane Storck SchwalmLeandro Moreira de Campos Pinto Original Paper 21 May 2022 Article: 162
Ab initio study for superior sensitivity of graphyne nanoflake towards nitrogen halides over ammonia Hasnain SajidSidra KhanMohammed Salim Akhter Original Paper 21 May 2022 Article: 161
The loading speed facilitating stress relaxation behaviors of surface-modified silicon: a molecular dynamics study Juan ChenLiang FangJing Han Original Paper 21 May 2022 Article: 160
SN2 versus E2 reactions in a complex microsolvated environment: theoretical analysis of the equilibrium and activation steps of a nucleophilic fluorination Fernando M. LisboaJosefredo R. Pliego Jr. Original Paper 21 May 2022 Article: 159
Fundamental mechanisms of hexagonal boron nitride sensing of dopamine, tryptophan, ascorbic acid, and uric acid by first-principles study Elham RezayeiJavad BeheshtianAli Ramazani Original Paper 20 May 2022 Article: 158
Molecular dynamics study of the thermal behavior of ammonia refrigerant in the presence of copper nanoparticles at different volume ratios and initial temperatures Hossein AbedMohammad Ali FazilatiBabak Mehmandoust Original Paper 19 May 2022 Article: 157
Simultaneous catalytic oxidation of elemental mercury and arsine over CeO2(111) surface: a density functional theory study Yingjie ZhangHuijuan YuChunmei Tian Original Paper 18 May 2022 Article: 156
A DFT study on the structure activity relationship of the natural xanthotoxin-based pharmaceutical cocrystals Shaohang YuanZhiguang YangXiuhua Zhao Original Paper 17 May 2022 Article: 155
Insights into the value of statistical models, solvent, and relativistic effects for investigating Re complexes of 2-(4′-aminophenyl)benzothiazole: a potential spectroscopic probe Gustavo A. AndolphoElaine F. F. da CunhaTeodorico C. Ramalho Original Paper 17 May 2022 Article: 154
Repurposing the natural compounds as potential therapeutic agents for COVID-19 based on the molecular docking study of the main protease and the receptor-binding domain of spike protein Vajiheh Eskandari Original Paper 16 May 2022 Article: 153
2D phosphorus carbide as promising anode materials for Na/K-ion batteries from first-principles study Bingxin MaoHui LiJianhua Hou Original Paper 16 May 2022 Article: 152
Molecular dynamics simulations of structure and dynamics in aqueous solution of neutral and ionized derivatives of poly(vinyl amine): methyl, n-propyl, and iso-propyl substitutions Sushil PachpindeM. HamsaPriyaUpendra Natarajan Original Paper 14 May 2022 Article: 151
Magnesium oxide nanotube as a promising material for detection of methamphetamine drug: theoretical study Xiaoqing XuWeiqi WangJia Luo Original Paper 14 May 2022 Article: 150
Theoretical insights into effect of surface composition of Pt-Ru bimetallic catalysts on CH3OH oxidation: mechanistic considerations Lihui Ou Original Paper 13 May 2022 Article: 149
Electronic sensors for alkali and alkaline earth cations based on Fullerene-C60 and silicon doped on C60 nanocages: a computational study Akbar HassanpourMohammad Reza Poor HeraviAzadeh Khanmohammadi Original Paper 13 May 2022 Article: 148
The interaction between H and CH3 of adsorption on the diamond (100)-2 × 1 surface based on DFT Calculations Yanyan ZhangLibin ZhangChangyin Gan Original Paper 12 May 2022 Article: 147
DFT exploration of adsorptive performances of borophene to small sulfur-containing gases Masoud ArabiehYavar T. AzarJavad Fasihi Original Paper 12 May 2022 Article: 146
Virtual screening of PEBP1 inhibitors by combining 2D/3D-QSAR analysis, hologram QSAR, homology modeling, molecular docking analysis, and molecular dynamic simulations Mourad StitouHamid ToufikFatima Lamchouri Original Paper 12 May 2022 Article: 145
Indole alkaloids as potential candidates against COVID-19: an in silico study Mehran MohseniHamed BahramiHafezeh Salehabadi Original Paper 11 May 2022 Article: 144
Determination of elastic constants of functionalized graphene-based epoxy nanocomposites: a molecular modeling and MD simulation study Aman YadavAmit KumarA. K. Pandey Original Paper 11 May 2022 Article: 143
Integrated virtual screening and molecular dynamics simulation revealed promising drug candidates of p53-MDM2 interaction Abdul-Quddus Kehinde OyedeleTemitope Isaac AdelusiIbrahim Damilare Boyenle Original Paper 10 May 2022 Article: 142
Cephalexin degradation initiated by OH radicals: theoretical prediction of the mechanisms and the toxicity of byproducts R. MasmoudiS. KhettafM. Benamira Original Paper 10 May 2022 Article: 141
Rethinking the MtInhA tertiary and quaternary structure flexibility: a molecular dynamics view Lucas Santos ChitolinaOsmar Norberto de SouzaLuís Fernando Saraiva Macedo Timmers Original Paper 10 May 2022 Article: 140
Improving 1-propanol force field: a new methodology José Abundio Daniel Alva-TamayoIván Guillén-EscamillaJosé Guillermo Méndez-Bermúdez Original Paper 07 May 2022 Article: 139
Discovery of novel targets and mechanisms of MEK inhibitor Selumetinib for LGG treatment based on molecular docking and molecular dynamics simulation Dongdong ZhangTieying ZhangJin Li Original Paper 06 May 2022 Article: 138
Effect of Pt cluster size on CO2 adsorption and activation on (110) and (100) γ-alumina surfaces: insights from DFT using a periodic boundary approach Niko PrasetyoHanan Rizal Wicaksono Original Paper 05 May 2022 Article: 137
DFT investigations of AgMC7H10N2 (M = Cl, Br, and I) metal organic molecules: NMR, optoelectronic, and transport properties M. SamsamiBehnam AzadeganF. Amiri-Shookoh Original Paper 05 May 2022 Article: 136
Effect of new DFT methods on spectroscopy and NLO analysis of 2-Bromo-5-nitrothiozole and nitrosodimethylamine Sumalya KaluvaVenkata Lakshmi KarriMahadevappa Naganathappa Original Paper 05 May 2022 Article: 135