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Molecular dynamics simulation of sensitivity of HMX, FOX-7, and TATB crystals Xuan ZhangQi-Jun LiuXue Yang Original Paper 26 April 2024 Article: 150
Solubility evolution of elemental sulfur in natural gas with a varying H2S content Shuangli YueLi WangLi Zhang Original Paper 25 April 2024 Article: 149
Theoretical study on the effect of torsional deformation on WTe2 as a cathode material for calcium ion batteries Hui LiuYanyan FengZhichao Zhang Original Paper 25 April 2024 Article: 148
Thermal rate constants and kinetic isotope effects of the H + H2O2 reactions: barrier height and reaction energy from single- and multireference methods Filipe Gustavo KanoEdson Firmino Viana de CarvalhoOrlando Roberto-Neto Original Paper 25 April 2024 Article: 147
Adsorption of Zn atoms by monolayer WS2 doped with different atoms X (X = O, Se, N, P, F, Cl): first principles study Yansong MuGuili LiuGuoying Zhang Original Paper 24 April 2024 Article: 146
Density functional theory investigation of the contributions of π-π stacking and hydrogen bonding with water to the supramolecular aggregation interactions of model asphaltene heterocyclic compounds Milena D. LessaStanislav R. StoyanovLeonardo M. da Costa Original Paper Open access 24 April 2024 Article: 145
Meta-GGA study of 2D AlN/BN planer heterostructure and performance enhancement via strain engineering NitikaDharamvir Singh AhlawatSandeep Arora Original Paper 23 April 2024 Article: 144
Electronic structure and optical properties of nitrogen-doped antimonene under biaxial strain: first-principles study Ran WeiGuili LiuGuoying Zhang Original Paper 22 April 2024 Article: 143
Magnetism and electronic properties of ConMoP (n = 1 ~ 5) cluster: a DFT study Tinghui WuZhigang FangJia Song Original Paper 20 April 2024 Article: 142
Strategic design, theoretical insights, synthesis, and unveiling antioxidant potential in a novel ascorbic acid analog Taki Eddine Ahmed ArdjaniSofiane DaoudiJuan Raul Alvarez-Idaboy Original Paper 19 April 2024 Article: 141
Study of the relationship between pressure and sensitivity of energetic materials based on first-principles calculation Xue-Ni GuoXiang-Hui ChangZheng-Tang Liu Original Paper 19 April 2024 Article: 140
Bond analysis in meta- and para-substituted thiophenols: overlap descriptors, local mode analysis, and QTAIM Willis G. BarbosaCarlos V. Santos-Jr.Renaldo T. Moura Jr. Original Paper 19 April 2024 Article: 139
Electronegativity-dependent Pt anchoring and molecule adsorption for graphene-based supported Pt single atom Shiyu WangBoxin ChengXiang Wang Original Paper 19 April 2024 Article: 138
Effect of compressive strain on electronic and optical properties of Cr-doped monolayer WS2 Yansong MuGuili LiuGuoying Zhang Original Paper 18 April 2024 Article: 137
Proposed molecular mechanism of non-competitive inhibition using molecular dynamics simulations between α-glucosidase enzyme and mangostin compound as antidiabetic Ahmad Fariz MaulanaIman Permana MaksumYaya Rukayadi Original Paper 18 April 2024 Article: 136
Structural, elastic, mechanical, electronic, and optical properties of cubic K2Pb2O3 from first-principle study Qiao-Yan ChengYa-Le TaoZheng-Tang Liu Original Paper 16 April 2024 Article: 135
Molecular dynamics simulation of the effect of temperature on the conformation of ubiquitin protein Junpeng HuShanshan SongXiaoyong Cao Original Paper 16 April 2024 Article: 134
Molecular dynamic investigation for Roco4 kinase inhibitor as treatment options for parkinsonism Kankana DuttaLokesh Ravi Original Paper 16 April 2024 Article: 133
Comparison of Cu3, Cu5, and Cu7 clusters as potential antioxidants: A theoretical quest Batoul AlipourMohamad Zaman Kassaee Original Paper 16 April 2024 Article: 132
Discovery of a novel SHP2 allosteric inhibitor using virtual screening, FMO calculation, and molecular dynamic simulation Zhen YuanManzhan ZhangShiliang Li Original Paper 13 April 2024 Article: 131
Theoretical investigation on action mechanism and mollifying efficacy of propellant stabilizers Chuan-Wen LiuCheng-Hsiung PengMin-Hsien Liu Original Paper 12 April 2024 Article: 130
Effect of bending deformation on the electronic and optical properties of O atoms adsorbed by Be3N2 Yuling ChenGuili LiuGuoying Zhang Original Paper 10 April 2024 Article: 129
Ab-initio study of strain-tunable g-GaN/BN nanoheterostructure for optoelectronic and photocatalytic applications NitikaDharamvir Singh AhlawatSandeep Arora Original Paper 10 April 2024 Article: 128
Molecular docking and molecular dynamics simulation decoding molecular mechanism of EDCs binding to hERRγ Ying SunLin ChenRuige Wang Original Paper 09 April 2024 Article: 127
Realizing the effect of s-block metals on a charge transfer crystal of indol-2-one for enhanced NLO responses with efficient energetic offsets Abrar U. HassanSajjad H. SumrraNorah Alhokbany Original Paper 06 April 2024 Article: 126
Molecular dynamics simulations of the effect of starch on transport of water and ions through graphene nanopores Suleman Jalilahmad AnsariSouhitya KunduSantosh Mogurampelly Original Paper 06 April 2024 Article: 125
Periodic DFT study of structural transformations of cocrystal CL-20/MMI under high pressure Jiani XuTingting XiaoCongming Ma Original Paper 05 April 2024 Article: 124
Size effects and electronic properties of zinc-doped boron clusters Zn\(\text {B}_{n}\) (n = 1–15) Rong-Qin RenZheng-Wen LongCheng-Gui Gao Original Paper 04 April 2024 Article: 123
DFT and TDDFT exploration on electronic transitions and bonding aspect of DPA and PTDC ligated transition metal complexes Mukhtar AhmedSumit Sahil MalhotraAzaj Ansari Original Paper 04 April 2024 Article: 122
Exploration of electronic and vibrational properties of sulfanilic acid through periodic and non-periodic DFT calculations Yasmine SlimaniAbdelali BoukaoudAbdelhak Ayad Original Paper 03 April 2024 Article: 121
Nonlinear optical properties of azo sulfonamide derivatives Djebar HadjiBenamar BaroudiToufik Bensafi Original Paper 02 April 2024 Article: 117
The calculated electronic and optical properties of β-Ga2O3 based on the first principles Yan-Ru WangZhi-Xin BaiCheng-Lu Jiang Original Paper 02 April 2024 Article: 116
Absorption spectra of p–nitroaniline derivatives: charge transfer effects and the role of substituents Matheus Máximo-CanadasItamar Borges Jr. Original Paper 02 April 2024 Article: 120
Theoretical study on the effect of shear deformation on MoTe2 as cathode material for calcium ion batteries Ning LiuYanyan FengWentao Yu Original Paper 02 April 2024 Article: 119
Investigation of second-order NLO properties of novel 1,3,4-oxadiazole derivatives: a DFT study Balachandar WaddarSuman GandiGurusiddappa R. Prasanth Original Paper 02 April 2024 Article: 118
First-principles study of the effect of S-atom doping on the optoelectronic properties of stanene Mengting MaGuili LiuGuoying Zhang Original Paper 01 April 2024 Article: 115
Chemical modification and doping of poly(p-phenylenes): A theoretical study Paulo Henrique S. PaulinoLuciana GuimarãesClebio S. Nascimento Jr. Original Paper 01 April 2024 Article: 114
Influence of degree of substitution on the hydroxypropyl-β-cyclodextrin complexation with rifampicin in water solution: a molecular simulation Elena Alvira Original Paper 28 March 2024 Article: 113
Influence of shear strain on the electronic properties of monolayers MoS2, WS2, and MoS2/WS2 vdW heterostructure Yimin Sun Original Paper 28 March 2024 Article: 112
Theoretical investigation on the solid–liquid phase transition of gallium through free energy analysis Anuj DebnathChandan K. Das Original Paper 27 March 2024 Article: 111
Investigating the physical and optoelectronic characteristics of Co2ZrZ compounds: findings from computational analysis and thermoelectric evaluation Mohammed HouariS. MesbahM. Matougui Original Paper 22 March 2024 Article: 110
Theoretical study of the photoisomerization of 1,2-bispyrazinyl-ethylene and the halogen ion salts of 1-Pyrazinyl-2-(4’-methylpyrazinyl)ethylene Adebayo A. AdeniyiJeanet ConradieKarel G. Von Eschwege Original Paper Open access 20 March 2024 Article: 109
In silico design of potential Mcl-1 peptide-based inhibitors Naser FarajiNorelle L. DalyAhmad Yari Khosroushahi Original Paper 18 March 2024 Article: 108
Modeling the alkylation of amines with alkyl bromides: explaining the low selectivity due to multiple alkylation Luis F. ResendeJosefredo R. Pliego Jr. Original Paper 16 March 2024 Article: 107
Depicted simulation model for removal of second-generation antipsychotic drugs adsorbed on Zn-MOF: adsorption locator assessment Ali Abdullah IssaMaryam Dhary KamelDoaa S. El-Sayed Original Paper 16 March 2024 Article: 106
Mechanism of formation of p-benzylenephenol peroxide radical (p-PhC(O2•)HPhOH) Gregory A. Poskrebyshev Original Paper 16 March 2024 Article: 105
Theoretical exploration of the stabilities and detonation parameters of nitro-substituted 1H-benzotriazole Lulin LiJiawei ZhangYanhong Peng Original Paper 14 March 2024 Article: 104
Probing the inhibition of MAO-B by chalcones: an integrated approach combining molecular docking, ADME analysis, MD simulation, and MM-PBSA calculations Jisna JoseJibin K. VarugheseThomas V. Mathew Original Paper 13 March 2024 Article: 103
Exploring Jahn-Teller distortions: a local vibrational mode perspective Mateus QuintanoRenaldo T. Moura Jr.Elfi Kraka Original Paper Open access 13 March 2024 Article: 102
