Adsorbate-adsorbent potential energy function from second virial coefficient data: a non-linear Hopfield Neural Network approach Felipe Silva CarvalhoJoão Pedro BragaMárcio Oliveira Alves Original Paper 02 September 2022 Article: 286
A DFT study of the interaction of aspirin, paracetamol and caffeine with one water molecule Constantinos D. Zeinalipour-Yazdi Original Paper 02 September 2022 Article: 285
Brueckner Doubles variation of W1 theory (W1BD) adapted to pseudopotential: W1BDCEP theory Thiago Soares SilvaÁllefe Barbosa CruzDouglas Henrique Pereira Original Paper 01 September 2022 Article: 284
CB1 as a novel target for Ginkgo biloba’s terpene trilactone for controlling chemotherapy-induced peripheral neuropathy (CIPN) Farzaneh SamandarZeinab Amiri TehranizadehJamshidkhan Chamani Original Paper 31 August 2022 Article: 283
Atomic excited states and the related energy levels Dariush Habibollah Zadeh Original Paper 30 August 2022 Article: 282
Identification of natural inhibitors to inhibit C. acnes lipase through docking and simulation studies Akash Pratap SinghHemant AryaHemant K. Gautam Original Paper 30 August 2022 Article: 281
Study the nature of interaction between 5-Fluorouracil anti-cancer drug and borospherene Yuan Jiang Original Paper 29 August 2022 Article: 280
Natural inhibitors of SARS-CoV-2 main protease: structure based pharmacophore modeling, molecular docking and molecular dynamic simulation studies Mohammad HalimiParvindokht Bararpour Original Paper 29 August 2022 Article: 279
High electron mobility due to extra π-conjugation in the end-capped units of non-fullerene acceptor molecules: a DFT/TD-DFT-based prediction Malik Muhammad Asif IqbalMuhammad Yasir MehboobMuhammad Arshad Original Paper 26 August 2022 Article: 278
Interaction of glucosamine with uracil and thymine: a computational study Aditi SrivastavaB. K. PandeySaurav Mishra Original Paper 26 August 2022 Article: 277
Non-covalent interactions from a Quantum Chemical Topology perspective Paul L. A. Popelier ORIGINAL PAPER Open access 25 August 2022 Article: 276
The Importance of Electrostatics and Polarization for Noncovalent Interactions: Ionic Hydrogen Bonds vs Ionic Halogen Bonds Tore BrinckAndré Nyberg Borrfors Original Paper Open access 25 August 2022 Article: 275
The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods Yirong MoDavid DanovichSason Shaik Original Paper 25 August 2022 Article: 274
Physical mechanisms of intermolecular interactions from symmetry-adapted perturbation theory Krzysztof SzalewiczBogumił Jeziorski Original Paper 25 August 2022 Article: 273
The Conversation on Non-Covalent Interactions: an introduction Tim ClarkTore Brinck Introduction 25 August 2022 Article: 272
Journal of molecular modeling conversations Tim Clark Editorial Open access 25 August 2022 Article: 271
Butein as a potential binder of human ACE2 receptor for interfering with SARS-CoV-2 entry: a computer-aided analysis Neha KapoorSoma Mondal GhoraiSimone Brogi Original Paper 24 August 2022 Article: 270
Protein secondary structure assignment using residual networks Jisna Vellara AntonyRoosafeed KoyaJayaraj Pottekkattuvalappil Balakrishnan Original Paper 23 August 2022 Article: 269
Structural and vibrational investigation of Cis–Trans isomers of potent insecticide allethrin Vahidreza DarugarMohammad VakiliSilvia Antonia Brandán Original Paper 22 August 2022 Article: 268
Recent advances in theoretical studies on transition-metal–catalyzed regioselective C-H functionalization of indoles Hongsheng MaTongyan YuChao Deng Review 22 August 2022 Article: 267
Explaining the interaction of mangiferin with MMP-9 and NF-ƙβ: a computational study Andy Gálvez-RodríguezAnthuan Ferino-PérezUlises J. Jáuregui-Haza Original Paper 20 August 2022 Article: 266
Influence of the interatomic repulsive hardness on the microstructure and dynamics of CuZr metallic glasses Xianying CaoMinhua Sun Original Paper 20 August 2022 Article: 265
Stability mechanism of SiO2/SDS dispersion for foam flooding in hydrocarbon reservoirs: experimental research and molecular simulation Nannan LiuYan ChenBinshan Ju Original Paper 20 August 2022 Article: 264
Comment on “Computational study of H\(_{2}\)S adsorption on the pristine and transitional metal-doped phosphorene” Elham ZareGhasem RezaeiBehrooz Vaseghi Short Comments 20 August 2022 Article: 263
Utilization of boron carbide nanosheet in the recognition cathinone drug concentration in the human body Huifang LiuKeWei Wang Original Paper 19 August 2022 Article: 262
Molecular dynamics simulations of a central nervous system-penetrant drug AZD3759 with lipid bilayer Yanshu LiangShuang ZhiFancui Meng Original Paper 19 August 2022 Article: 261
Identification of missense SNP-mediated mutations in the regulatory sites of aldose reductase (ALR2) responsible for treatment failure in diabetic complications Bhawna VyasShalki ChoudharyAshok Kumar Malik Original Paper 19 August 2022 Article: 260
Formation of phosphorus monoxide through the \(\mathbf {P}(^{4}S)+\mathbf {O}_{\mathbf {2}}(^{3}\Sigma ^{-})\rightarrow \mathbf {O}(^{3}P)+\mathbf {PO}(^{2}\Pi )\) reaction Alexandre C. R. GomesCarlos M. R. RochaBreno R. L. Galvão Original Paper 18 August 2022 Article: 259
Pharmacophore-based virtual screening from phytocannabinoids as antagonist r-CB1 Lenir C. CorreiaJaderson V. FerreiraLorane I. S. Hage-Melim Original Paper 17 August 2022 Article: 258
A DFT study of the adsorption of O2 and [Fe(H2O)2(OH)3] on the (001) and (112) surfaces of chalcopyrite Selma Fabiana BazanHélio Anderson DuarteGuilherme Ferreira de Lima Original Paper 16 August 2022 Article: 257
Electronic, non-linear optical, optoelectronic, and thermodynamic properties of undoped and doped bis (ethylenedithio) tetraselenafulvalene (BETS) (C10H8S4Se4) molecule: first study using ab initio investigation Zounedou NtiecheMartin Thierry Ottou AbeJean Marie Bienvenu Ndjaka Original Paper 15 August 2022 Article: 256
Investigation of the electronic structural and optical properties of CH3NH3HgI3 crystal Ming YaoGang XuChunhai Wang Original Paper 13 August 2022 Article: 255
Predicting protection capacities of pyrimidine-based corrosion inhibitors for mild steel/HCl interface using linear and nonlinear QSPR models Taiwo W. QuadriLukman O. OlasunkanmiEno E. Ebenso Original Paper 11 August 2022 Article: 254
Comparison among several vibronic coupling methods Amanda D. TorresCarlos E. V. de MouraAlexandre B. Rocha Original Paper 11 August 2022 Article: 253
In silico study of tacrine and acetylcholine binding profile with human acetylcholinesterase: docking and electronic structure Letícia A. NascimentoÉrica C. M. NascimentoJoão B. L. Martins Original Paper 10 August 2022 Article: 252
Structural transformation of methyl urotropine perchlorate under high pressure Meihua ZhaoJun CaoCongming Ma Original Paper 09 August 2022 Article: 251
Unveiling the effect of 2D silagraphene structural diversity on electronic properties: DFT, DOS, and ELF studies Hassan ChataouiLahoucine BahsisSoufiane El Houssame Original Paper 08 August 2022 Article: 250
Adsorption of thiotepa anticancer drugs on the C3N nanotube as promising nanocarriers for drug delivery Jia Yu LiYu Han TangLing Yan Chen Original Paper 06 August 2022 Article: 249
Noncovalent interactions between benzochalcogenadiazoles and nitrogen bases Lili ZhangYanli ZengXueying Zhang Original Paper 06 August 2022 Article: 248
Understanding gilteritinib resistance to FLT3-F691L mutation through an integrated computational strategy Shibo ZhouBo YangJinfeng Fu Original Paper 06 August 2022 Article: 247
Determination of the standard enthalpy of formation of iodine compounds through the G2 and G3(MP2)//B3-SBK theories Régis Casimiro LealYsa Beatriz Dantas MarinhoIran da Luz Sousa Original Paper 05 August 2022 Article: 246
Experimental and theoretical studies of the influence of alkyl groups on the photovoltaic properties of (E)-6-((2, 3-dihydroxylnaphthalene)diazenyl)-1H-benzoisoquinoline-1,3-dione-based organic solar cell Fredrick C. AsogwaHitler LouisErnest C. Agwamba Original Paper 04 August 2022 Article: 245
Spirothienoquinoline-based acceptor molecular systems for organic solar cell applications: DFT investigation Zeeshana BibiJaved IqbalMuhammad Asgher Original Paper 04 August 2022 Article: 244
Quantum mechanical study of interactions between sunscreen ingredients and nucleotide bases Kyle R. VolkLeah B. Casabianca Original Paper 04 August 2022 Article: 243
