Studies on charge transfer of enalapril maleate: from solid-state to molecular dynamics Ana Carolina M. LourençoLauriane G. SantinHamilton B. Napolitano Original Paper 03 June 2023 Article: 197
Competitive formation of molecular inclusion complexes of chlordecone and β-hexachlorocyclohexane with natural cyclodextrins: DFT and molecular dynamics study Anthuan Ferino-PérezQueiroz PortorrealUlises J. Jaúregui-Haza Original Paper 02 June 2023 Article: 196
Progress in theoretical study of lead-free halide double perovskite Na2AgSbX6 (X = F, Cl, Br, and I) thermoelectric materials Sunita KumariPeeyush Kumar KamleshAjay Singh Verma Original Paper 01 June 2023 Article: 195
Introducing a novel C50N10 azafullerene with chained nitrogen atoms on a buckyball pole: structure, stability, vibration, and electronic properties A.-Reza NekoeiSanaz HaghgooZahra Hamzavi Hamzekhani Original Paper 01 June 2023 Article: 194
Armchair silicon carbide nanoribbon for potential anode material in lithium-ion batteries (LIBs) Madhu Raj KumarSangeeta Singh Original Paper 31 May 2023 Article: 193
Comparative structural study of selective and non-selective NSAIDs against the enzyme cyclooxygenase-2 through real-time molecular dynamics linked to post-dynamics MM-GBSA and e-pharmacophores mapping Shabir Ahmad GanaiSundararaj RajamanikandanFirdose Ahmad Malik Original Paper 31 May 2023 Article: 192
Theoretical study on the structure, electronic properties, intermolecular interactions, and detonation performance of DAF:ADNP co-crystal Li TangWeihua Zhu Original Paper 31 May 2023 Article: 191
Electronic and dynamical properties of non-covalent diatomic aggregates formed by He with neutral and ionic Li and Be Guilherme Carlos Carvalho de JesusCaio Vinícius Sousa CostaRicardo Gargano Original Paper 30 May 2023 Article: 190
Reactivity properties of the HOSO and HSO2 isomers in liquid medium: a sequential Monte Carlo/quantum mechanics study Geórgia Maria A. JunqueiraMaikel Y. BallesterMarco Antonio Chaer Nascimento Original Paper 30 May 2023 Article: 189
Targeting multi-drug-resistant Acinetobacter baumannii: a structure-based approach to identify the promising lead candidates against glutamate racemase Ankit KumarEkampreet SinghAmit Kumar Singh Original Paper 25 May 2023 Article: 188
Molecular dynamics simulation and experimental investigation of mechanical properties of calcium carbonate and graphene reinforced polylactic acid nanocomposites Burçak ZehirCem BogaMirsadegh Seyedzavvar Original Paper 24 May 2023 Article: 187
Molecular dynamics–based structural insights of the first putative endoglucanase, PsGH5A of glycoside hydrolase family 5 from Pseudopedobacter saltans Parmeshwar Vitthal GavandeArun Goyal Original Paper 24 May 2023 Article: 186
Mechanical properties of hydrogenated ψ-graphene Lizhao LiuLei JiaoXiaoming Huang Original Paper 23 May 2023 Article: 185
Correction to: In silico evidence for prednisone and progesterone efficacy in recurrent implantation failure treatment Soodeh MahdianMahboobeh ZarrabiMonireh Movahedi Correction 23 May 2023 Article: 184
Molecular modeling study of natural products as potential bioactive compounds against SARS-CoV-2 Rayssa RibeiroFernanda D. BotelhoMarcelo C. dos Santos Original Paper 22 May 2023 Article: 183
Identification of natural diterpenes isolated from Azorella species targeting dispersin B using in silico approaches Hezha O. RasulDana Khdr SabirDlzar D. Ghafour Original Paper 20 May 2023 Article: 182
Microstructure and mechanical properties of BT/PVTC composite ferroelectric thin films Xiangrui MengShougang WangPengzhen Gong Original Paper 17 May 2023 Article: 181
Molecular docking and dynamic simulations of quinoxaline 1,4-di-N-oxide as inhibitors for targets from Trypanosoma cruzi, Trichomonas vaginalis, and Fasciola hepatica Alonzo González-GonzálezDomingo Méndez-ÁlvarezGildardo Rivera Original Paper 17 May 2023 Article: 180
Theoretical study on the influence of different solvents on the growth morphology of 3,4-bis(3-nitrofurazan-4-yl)furoxan (DNTF) Yanting LiangYiming LuoShuhai Zhang Original Paper 17 May 2023 Article: 179
Theoretical insight of stabilities and optoelectronic properties of double perovskite Cs2CuIrF6: Ab-initio calculations Messaoud CaidYoucef RachedHabib Rached Original Paper 16 May 2023 Article: 178
Theoretical study of cis–trans isomer of 2-hydroxy-5-methyl-2ʹ-nitroazobenzene: DFT insight Fernando Nainggolan Original Paper 15 May 2023 Article: 177
Marine drugs as putative inhibitors against non-structural proteins of SARS-CoV-2: an in silico study Simran PatelHaydara HasanVidyasrilekha Yele Original Paper 12 May 2023 Article: 176
Molecular design and theoretical study of oxadiazole-bifurazan derivatives Jun ChenJiani XuCongming Ma Original Paper 12 May 2023 Article: 175
Modeling stoichiometric and oxygen defective TiO2 anatase bulk and (101) surface: structural and electronic properties from hybrid DFT Zihan WangFrédéric Labat Original Paper 11 May 2023 Article: 174
Atomistic simulation of the effect of porosity on shock response of nanoporous gold Cheng-Da WuGuan-Wen Hong Original Paper 10 May 2023 Article: 173
Theoretical study on the adsorption and oxidation of glucose on Au(111) surface Yingying WangZhanna LiuWenhui Zhong Original Paper 09 May 2023 Article: 172
In silico analysis and molecular docking studies of natural compounds of Withania somnifera against bovine NLRP9 Aarif AliGh Jeelani MirMuneeb U. Rehman Original Paper 08 May 2023 Article: 171
Tailoring and functionalizing the graphitic-like GaN and GaP nanostructures as selective sensors for NO, NO2, and NH3 adsorbing: a DFT study Fatemeh MollaaminMajid Monajjemi Original Paper 06 May 2023 Article: 170
Theoretical Prediction on Properties of 3,4-Bisnitrofurazanfuroxan (DNTF) Crystal and its Polymer Bonded Explosives (PBXs) Through Molecular Dynamics (MD) Simulation Gui-Yun HangChao LuHui-Ming Shen Original Paper 05 May 2023 Article: 169