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Symmetrical end‐capped molecular engineering of star‐shaped triphenylamine-based derivatives having remarkable photovoltaic properties for efficient organic solar cells Aneeza ShahzadiJaved IqbalRasheed Ahmad Khera Original Paper 30 April 2022 Article: 132
DFT exploration to tune the silyl group as anchoring unit on the performance of dye-sensitized solar cells: an approach to suppress dye leaching from semiconductor surface Anusuya SahaBishwajit Ganguly Original Paper 27 April 2022 Article: 131
Modeling of molecular ternary logic gates and circuits based on diode structures Saleh SafapourReza Sabbaghi-NadooshanAliasghar Shokri Original Paper 25 April 2022 Article: 130
Modeling and dynamical analysis of the full-length structure of factor XII with zinc Evren KılınçAhmet Can TimucinEmel Timucin Original Paper 25 April 2022 Article: 129
Probing the competitive inhibitor efficacy of frog-skin alpha helical AMPs identified against ACE2 binding to SARS-CoV-2 S1 spike protein as therapeutic scaffold to prevent COVID-19 P. Chandra SekarE. SrinivasanR. Rajasekaran Original Paper 24 April 2022 Article: 128
Molecular dynamics simulation study of NH4+ and NH2− in liquid ammonia: interaction potentials, structural and dynamical properties Tanakorn WonglakhonDirk Zahn Original Paper 23 April 2022 Article: 127
Coumarin 343 in aqueous solution: theoretical analysis of absorption Evgeniy S. SavenkoVictor V. Kostjukov Original Paper 23 April 2022 Article: 126
Efficient designing of half-moon-shaped chalcogen heterocycles as non-fullerene acceptors for organic solar cells Muhammad Yasir MehboobRiaz HussainMuhammad Khalid Original Paper 22 April 2022 Article: 125
High-temperature thermal decomposition of iso-octane based on reactive molecular dynamics simulations Yulei GuanYanyan GaoHaixia Ma Original Paper 22 April 2022 Article: 124
Computational study reveals substituted benzimidazole derivatives’ binding selectivity to PI3Kδ and PI3Kγ Na-Na ZhangXue BaiJi-Quan Zhang Original Paper 19 April 2022 Article: 123
Revisiting the trapping of noble gases (He–Kr) by the triatomic H3+ and Li3+ species: a density functional reactivity theory study Xin HeChunna GuoDongbo Zhao Original Paper 19 April 2022 Article: 122
Long-range parameter optimization for a better description of potential energy surfaces using Density Functional Theory Matheus de Oliveira BispoDemétrio Antônio da Silva Filho Original Paper 15 April 2022 Article: 121
Simulations suggest double sodium binding induces unexpected conformational changes in thrombin Dizhou WuFreddie R. Salsbury Jr Original Paper 13 April 2022 Article: 120
Identification of potent HDAC 2 inhibitors using E-pharmacophore modelling, structure-based virtual screening and molecular dynamic simulation Padmini PaiAvinash KumarKampa Sundara Babitha Original Paper Open access 13 April 2022 Article: 119
A density functional theory study on the adsorption reaction mechanism of double CO2 on the surface of graphene defects Shujie ZhangZeng LiangShan Ren Original Paper 12 April 2022 Article: 118
Identification of novel protein kinase C-βII inhibitors: virtual screening, molecular docking and molecular dynamics simulation studies Bharat Kumar Reddy SanapalliVidyasrilekha YeleVeera Venkata Satyanarayana Reddy Karri Original Paper 12 April 2022 Article: 117
Exploring the maximum Fukui function sites with the frontier-controlled soft-soft reactions using 1,3-dipolar cycloaddition reactions of nitrilium betaines Alejandro Morales-BayueloJesús Sánchez-Márquez Original Paper 09 April 2022 Article: 116
Revisiting the hydroxylation phenomenon of SiO2: a study through “hard-hard” and “soft–soft” interactions Orisson P. GomesJoão P. C. RheinheimerPaulo N. Lisboa-Filho Original Paper 07 April 2022 Article: 115
A reply to: “Response to Comment on “Density Functional Theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts”” Sergey Gusarov Short comments Open access 06 April 2022 Article: 114
In silico approach to probe the binding affinity between OMVs harboring the ZEGFR affibody and the EGF receptor Zahra SepahdarReza SaghiriMona Salimi Original Paper 05 April 2022 Article: 113
Different metal-decorated aluminum phosphide nanotubes as hydrazine sensors for biomedical applications Ahmad El AskaryBasem H. ElesawyMohd. Shkir Original Paper 04 April 2022 Article: 112
Molecular dynamics simulation of initial thermal decomposition mechanism of DNTF Hui BaiYiming LuoWenjun Hu Original Paper 04 April 2022 Article: 111
Inclusive DFT insight into sensing mechanism of cyclotetrapyrole towards lung irritants Saif UllahHaleema SadiaTabish Jadoon Original Paper 02 April 2022 Article: 110