Effects of Si/Al ratio on structure, modulus of elasticity, and density in N-A-S-H geopolymer: a molecular dynamics simulation based on novel macromolecular model Mojtaba NoorpourAmir Tarighat Original Paper 04 November 2021 Article: 342
Phenylethanoid glycosides as a possible COVID-19 protease inhibitor: a virtual screening approach Mario BernardiMohammad Reza GhaaniOmer Bayazeid Original Paper 03 November 2021 Article: 341
Principle component analysis for nonlinear optical properties of thiophene-based metal complexes AnuAnurag SrivastavaMohd.Shahid Khan Original Paper 03 November 2021 Article: 340
In silico characterization, docking, and simulations to understand host–pathogen interactions in an effort to enhance crop production in date palms Meshari AlazmiN. AlshammariAbdel Moneim E. Sulieman Original Paper 03 November 2021 Article: 339
Correction to: Influence of polyethylene glycol plasticizer on the structural and electronic properties of PEO-NaI complex: a density functional study Shivani GuptaAbhishek Kumar GuptaMohan L. Verma Correction 02 November 2021 Article: 338
How does nintedanib overcome cancer drug-resistant mutation of RET protein-tyrosine kinase: insights from molecular dynamics simulations Shu CaoXu JiangJun Lv Original Paper 02 November 2021 Article: 337
Zirconium (IV)-3-hydroxy-2-tolyl-4H-chromen-4-one complex—the analytical and DFT studies Chetna DhonchakNivedita AgnihotriAkshay Kumar Original Paper 31 October 2021 Article: 336
Molecular electronics behaviour of l-aspartic acid using symmetrical metal electrodes Gaurav SikriRavinder Singh Sawhney Original Paper 31 October 2021 Article: 335
Adsorption and diffusion of magnesium on nitrogen-doped Mo2C monolayer Kaimin FanJiangfeng NiJing Tang Original Paper 30 October 2021 Article: 334
Organic dyes based on selenophene for efficient dye-sensitized solar cell Hussam BouaamlatTayeb AbramMustapha Abarkan Original Paper 29 October 2021 Article: 333
Adsorption characteristics of citric acid on Fe3O4 (001), (011), and (111) surfaces Mun-Hyok RiUn-Son RiMyong-Jun Chon Original Paper 29 October 2021 Article: 332
Corrosion inhibition performance of azelaic acid dihydrazide: a molecular dynamics and Monte Carlo simulation study Matine AbdelmalekAli BarhoumiAbdellah Zeroual Original Paper 28 October 2021 Article: 331
Non-covalent interactions of cysteine onto C60, C59Si, and C59Ge: a DFT study Mohsen Doust MohammadiHewa Y. Abdullah Original Paper 28 October 2021 Article: 330
Molecular structure, interactions, and antimicrobial properties of curcumin-PLGA Complexes—a DFT study Mahendiraprabu GanesanSelvarengan Paranthaman Original Paper 28 October 2021 Article: 329
Substituent effects on the regium-π stacking interactions between Au6 cluster and substituted benzene Qiang Zhao Original Paper 23 October 2021 Article: 328
Are HOMO–LUMO gaps reliable indicators of explosive impact sensitivity? Peter PolitzerJane S. Murray Short comments 23 October 2021 Article: 327
Study of the conformation and hydrogen bonds of the p-tetrasulfonatothiacalix[4]arene pentasodium salt by vibrational spectroscopy and DFT Victor L. FurerAlexandr E. VandyukovValery I. Kovalenko s 22 October 2021 Article: 326
Direct orange 26 dye environmental degradation: experimental studies (UV, mass, and thermal) in comparison with computational exploration hydrogen bonding analysis of TD-DFT calculations Zahraa A. Abo-AyadMohamed A. ZayedMahmoud A. Noamaan Original Paper 20 October 2021 Article: 325
Morphology prediction of 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) crystal in dimethyl sulfoxide (DMSO) solvent with different models using molecular dynamics simulation Lei HeFang ChenPingping Liu Original Paper 13 October 2021 Article: 324
DFT calculations to investigate silver ions as a virucide from SARS-CoV-2 Jocelia Silva Machado RodriguesAldimar Machado RodriguesAndrea de Lima Ferreira Novais Original Paper 13 October 2021 Article: 323
Vibrational frequencies and intramolecular force constants for cisplatin: assessing the role of the platinum basis set and relativistic effects Caroline A. de AlmeidaLarissa P. N. M. PintoDiego F. S. Paschoal Original Paper 12 October 2021 Article: 322
Adsorption performance of modified graphene toward Ti: a first-principles investigation Jiaojiao ChenTao ShenHongchen Liu Original Paper 11 October 2021 Article: 321
On the formation of CN bonds in Titan’s atmosphere—a unified reaction valley approach study Marek FreindorfNassim BeiranvandElfi Kraka Original Paper 11 October 2021 Article: 320
Computational study of electronic properties of X-doped hexagonal boron nitride (h-BN): X = (Li, Be, Al, C, Si) Qurat ul Ain AsifAkhtar HussainHafiz Muhammad Rafique Original Paper 11 October 2021 Article: 319
On the Stabilization of Carbynes Encapsulated in Penta-Graphene Nanotubes: a DFT Study Rafael Alencar RochaRenato Batista dos SantosAcrisio Lins Aguiar Original Paper 11 October 2021 Article: 318
Difference in the binding mechanisms of ABT-263/43b with Bcl-xL/Bcl-2: computational perspective on the accurate binding free energy analysis Hao LiShuheng DongLili Duan Original Paper 11 October 2021 Article: 317
Tuning the optoelectronic properties of ZOPTAN core-based derivatives by varying acceptors to increase efficiency of organic solar cell Maham SalimMahira RafiqJaved Iqbal Original Paper 10 October 2021 Article: 316
Evaluation of hydrogen bonds formation in the selected rare sugars based on 6-31G* and 6–311 + + G(d,p) basis sets Zahrabatoul Mosapour KotenaMozhan RaziSara Ahmadi Original Paper 09 October 2021 Article: 315
An integrated molecular modeling protocol for drug screening based on conceptual density functional theory and chemoinformatics for the study of marine cyclopeptides Norma Flores-HolguínJuan FrauDaniel Glossman-Mitnik Original Paper 08 October 2021 Article: 314
Fundamental frequency analysis of endohedrally functionalized carbon nanotubes with metallic nanowires: a molecular dynamics study S. AjoriS. HaghighiR. Ansari Original Paper 05 October 2021 Article: 313
Repurposing drug molecule against SARS-Cov-2 (COVID-19) through molecular docking and dynamics: a quick approach to pick FDA-approved drugs Nabeela FarhatAsad U. Khan Original Paper 02 October 2021 Article: 312
Photoexcitation of oxazine 170 dye in aqueous solution: TD-DFT study Victor V. Kostjukov Original Paper 02 October 2021 Article: 311
Application of borophene as catechol sensor: a computational study Ruoyu YangChao WuSaeideh Ebrahimiasl Original Paper 02 October 2021 Article: 310