Exploring the effect of phosphorus doping on the utility of g-C3N4 as an electrode material in Na-ion batteries using DFT method Masoumeh MolaeiS. Morteza Mousavi-KhoshdelMina Ghiasi Original Paper 02 August 2019 Article: 256
The reaction pathway analysis of phosphoric acid with the active radicals: a new insight of the fire-extinguishing mechanism of ABC dry powder Hangchen LiMin HuaJuncheng Jiang Original Paper 31 July 2019 Article: 255
Ab initio study on the six lowest energy conformers of iso-octane: conformational stability, barriers to internal rotation, natural bond orbital and first-order hyperpolarizability analyses, UV and NMR predictions, spectral temperature sensitivity, and scaled vibrational assignment Mouhi Eddine HachimKarima SadikAziz Aboulmouhajir Original Paper 30 July 2019 Article: 254
Theoretical investigation of the structure, detonation properties, and stability of bicyclo[3.2.1]octane derivatives Mingran DuTifei HanHongbo Wu Original Paper 29 July 2019 Article: 253
Theoretical insights into the hydrogen bonding interaction in the complexation of epinephrine with uracil Ling PeiDa-Zhi LiLi-Juan Zhang Original Paper 29 July 2019 Article: 252
Atomic shells according to ionization energies Dariush H. Zadeh Original Paper 26 July 2019 Article: 251
Theoretical study of the electronic structure of mono-bromide of lanthanum molecule including spin-orbit coupling effects Yaman HamadeFadia TaherAhmed Rhallabi Original Paper 26 July 2019 Article: 250
Design and photoelectric properties of D-A-π-A carbazole dyes with different π-spacers and acceptors for use in solar cells: a DFT and TD-DFT investigation Yan-Hong CuiYongzheng TongJi-Kang Feng Original Paper 25 July 2019 Article: 249
Computational insights into the mechanism of formaldehyde detection by luminescent covalent organic framework Xuedan SongZhengyan ZhaoCe Hao Original Paper 25 July 2019 Article: 248
Investigation of 3D pharmacophore of N-benzyl benzamide molecules of melanogenesis inhibitors using a new descriptor Klopman index: uncertainties in model Tuğba Alp TokatBurçin TürkmenoğluDilek Şeyma Kızılcan Original Paper 24 July 2019 Article: 247
Molecular mechanisms of the protein-protein interaction–regulated binding specificity of basic-region leucine zipper transcription factors Qing LiLe XiongHong-Yu Zhang Original Paper 24 July 2019 Article: 246
Stability conditions of armchair graphene nanoribbon bipolarons Ana Virgínia Passos AbreuLuiz Antonio Ribeiro JuniorGeraldo Magela e Silva Original Paper 24 July 2019 Article: 245
Supercell calculations of the geometry and lattice energy of α-glycine crystal Neubi F. Xavier JrAntônio M. Da Silva JrGlauco Favilla Bauerfeldt Original Paper 24 July 2019 Article: 244
Reaction rate of H2CO (1A) and (3A) via TST Henrique O. EuclidesPatricia R. P. Barreto Original Paper 24 July 2019 Article: 243
Theoretical studies on the selectivity mechanisms of PI3Kδ inhibition with marketed idelalisib and its derivatives by 3D-QSAR, molecular docking, and molecular dynamics simulation Jingyu ZhuKe KeJian Jin Original Paper 23 July 2019 Article: 242
Intramolecular hydrogen bonding, π-π stacking interactions, and substituent effects of 8-hydroxyquinoline derivative supermolecular structures: a theoretical study Jian ZhangXiu Li Original Paper 23 July 2019 Article: 241
Insights into the mechanism(s) of digestion of crystalline cellulose by plant class C GH9 endoglucanases Siddhartha Kundu Original Paper Open access 23 July 2019 Article: 240
Organometallic complexes of carbon nanotori Roxana M. del CastilloAlan MiralrioRoberto Salcedo Original Paper 23 July 2019 Article: 239
Modeling cobalt–nitrogen compounds as catalysts for dissociation of H2O Frank J. Owens Original Paper 23 July 2019 Article: 238
Quantum mechanistic study of furan and 2-methylfuran hydrodeoxygenation on molybdenum and tungsten sulfide clusters Wilfried G. KanhounnonUrbain A. KueviMichael Badawi Original Paper 22 July 2019 Article: 237
MD simulation of methane adsorption properties on pillared graphene bubble models Hao JiangXin-Lu Cheng Original Paper 22 July 2019 Article: 236
Penetration enhancement of menthol on quercetin through skin: insights from atomistic simulation Changjiang HuangHuangjie WangFancui Meng Original Paper 22 July 2019 Article: 235
Thermal decomposition mechanism of O-acetyl-4-O-methylglucurono-xylan Jie WuChao LiuQinbin Li Original Paper 22 July 2019 Article: 234
The Gaussian G4 structure, enthalpy, and free energy of formation of trans-dimethyl-, diethyl-, dipropyl-, and dibutylcyclopentanes Donald W. RogersAndreas A. ZavitsasLaura K. Rogers-Bennett Original Paper 20 July 2019 Article: 233
Magnesium interactions with a CX26 connexon in lipid bilayers Juan M. R. AlbanoJulio C. FacelliMonica Pickholz Original Paper 20 July 2019 Article: 232
Molecular adsorption and dissociation of CO2 on TiO2 anatase (001) activated by oxygen vacancies L. A. Alcalá VarillaN. SerianiJ. A. Montoya Original Paper 19 July 2019 Article: 231
Defective graphene domains in boron nitride sheets Ramiro Marcelo dos SantosRenato Batista SantosLuiz Antonio Ribeiro Junior Original Paper 19 July 2019 Article: 230
Inhibitory mechanism of 17β-aminoestrogens in the formation of Aβ aggregates Lisset NoriegaAlfonso DíazFrancisco J. Melendez Original Paper 18 July 2019 Article: 229
Reactivity of lignin subunits: the influence of dehydrogenation and formation of dimeric structures Rosangela A. MaiaGustavo VentorimAugusto Batagin-Neto Original Paper 17 July 2019 Article: 228
Nucleophilic substitution vs elimination reaction of bisulfide ions with substituted methanes: exploration of chiral selectivity by stereodirectional first-principles dynamics and transition state theory Marcos Vinícius C. S. RezendeNayara D. CoutinhoValter Henrique Carvalho-Silva Original Paper 17 July 2019 Article: 227
First-principles investigation on cluster-assembled silicon nanotubes with Eu atoms encapsulation Zhaohua ChenZun Xie Original Paper 17 July 2019 Article: 226
Theoretical study on the mechanism of N- and α-carbon oxidation of lapatinib catalyzed by cytochrome P450 monooxygenase Hong HuangXue BaiLijun Yang Original Paper 16 July 2019 Article: 225
Energy level gamut—a wide-angle lens to look at photoelectronic properties of diketopyrrolopyrrole-benzothiadiazole-based small molecules Ali Ashtiani AbdiFarahnaz NourmohammadianTayebeh Ameri Original Paper 16 July 2019 Article: 224
Benchmark study of benzamide derivatives and four novel theoretically designed (L1, L2, L3, and L4) ligands and evaluation of their biological properties by DFT approaches AmanullahUsman AliMuhammad Shoaib Original Paper 13 July 2019 Article: 223
Designing dithienothiophene (DTT)-based donor materials with efficient photovoltaic parameters for organic solar cells Muhammad AnsFarah ManzoorJaved Iqbal Original Paper 13 July 2019 Article: 222
The stability, electronic, and magnetic properties of rare-earth doped silicon-based clusters Yi-Wei FanHuai-Qian WangHui-Fang Li Original Paper 13 July 2019 Article: 221
Electronic structure and second-order nonlinear optical property of chiral peropyrenes Lijing GongChunyu LiuGuochun Yang Original Paper 12 July 2019 Article: 220
Triel bonds in RZH2···NH3: hybridization, solvation, and substitution Zhefeng XuYan Li Original Paper 12 July 2019 Article: 219
Tailoring the properties of manganocene: formation of magnetic superalkali/superhalogen Rakesh ParidaG. Naaresh ReddySantanab Giri Original Paper 10 July 2019 Article: 218
Theoretical study of the gas-phase thermolysis reaction of 3,6-dimethyl-1,2,4,5-tetroxane. Methyl and axial-equatorial substitution effects Alexander G. BordónAndrea N. PilaAlfonso Hernández-Laguna Original Paper 10 July 2019 Article: 217
The influence of water potential in simulation: a catabolite activator protein case study Steven Y. LiemPaul L. A. Popelier Original Paper Open access 10 July 2019 Article: 216
Thermal decomposition of syn- and anti-dihydropyrenes; functional group-dependent decomposition pathway Bibi SaimaYan Alexander WangKhurshid Ayub Original Paper 10 July 2019 Article: 215
Adsorption and dissociation of gas-phase HCl molecules on Al17q (q = −2 − +3) ions Yiliang LiuYawen HuaJun Chen Original Paper 09 July 2019 Article: 214
Theoretical investigation into the influence of molar ratio on mixture system: α, γ, δ-HMX molecules coexisting with β-HMX crystal Ye-Bai ShiLiang-Fei BaiXin Ju Original Paper 06 July 2019 Article: 213
Metal ions doped into merocyanine form of coumarin derivatives: nonlinear optical molecular switches Ali Muhammad ArifAfifa YousafZhong-Min Su Original Paper 06 July 2019 Article: 212
The nature of the T=T double bond (T = B, Al, Ga, In) in dialumene and its derivatives: topological study of the electron localization function (ELF) Michal MichalskiAgnieszka J. GordonSlawomir Berski Original Paper Open access 04 July 2019 Article: 211
First principles investigations of the structural, elastic, vibrational, and thermodynamic properties of TiMg2O4 oxide spinels: cubic and tetragonal phases A. K. KushwahaS. AkbudakŞ. Uğur Original Paper 03 July 2019 Article: 210