Correction to: Adsorption and dissociation of gas-phase HCl molecules on Al17q(q = −2 − +3) ions Yiliang LiuYawen HuaJun Chen Correction 03 December 2019 Article: 374
Molecular Modeling on Morphology of 3,4-Bis(3-nitrofurazan-4-yl)furoxan Crystals in Dichloroethane or Benzene Mixture Solvents Liang SongFeng-Qi ZhaoXue-Hai Ju Original Paper 03 December 2019 Article: 373
A density functional theory investigation of degradation of Nitroguanidine in the photoactivated triplet state Liudmyla K. SviatenkoLeonid GorbManoj K. Shukla Original Paper 03 December 2019 Article: 372
Novel triplet germylenes in focus: normal vs. abnormal triplet exocyclic tetrazol-5-vinylidene germylenes at DFT Samaneh AshenagarMohamad Zaman KassaeePeter T. Cummings Original Paper 02 December 2019 Article: 371
Evolution of diffusion and structure of six n-alkanes in carbon dioxide at infinite dilution over wide temperature and pressure ranges: a molecular dynamics study Huajie FengWei GaoLiuping Chen Original Paper 02 December 2019 Article: 370
HBGA binding modes and selectivity in noroviruses upon mutation: a docking and molecular dynamics study Abdulkadir Kocak Original Paper 28 November 2019 Article: 369
Theoretical prediction of the trigger linkages, surface electrostatic potentials, and explosive sensitivities of 1,4-dinitroimidazole-N-oxide in the external electric fields Bao-guo WangFu-de RenYong Wang Original Paper 28 November 2019 Article: 368
Calculation of conductive polymer-based SO2 and SO3 gas sensor mechanisms by using the DFT method Hacer AZAKResul GORGULMurat YILDIZ Original Paper 28 November 2019 Article: 367
A new approach to estimate atomic energies Dariush H. Zadeh Original Paper 28 November 2019 Article: 366
Study on the Mechanical Properties of Rubber Asphalt by Molecular Dynamics Simulation Fucheng GuoJiupeng ZhangZhuang Hu Original Paper 28 November 2019 Article: 365
Theoretical study on simultaneous removal of SO2, NO, and Hg0 over graphene: competitive adsorption and adsorption type change Xiaomin ZhaoKai LiXingguang Hao Original Paper 26 November 2019 Article: 364
What is the hydrophobic interaction contribution to the stabilization of micro-hydrated complexes of trimethylamine oxide (TMAO)? A joint DFT-D, QTAIM, and MESP study Imene DerbaliEmilie-Laure ZinsMohammad Esmaïl Alikhani Original Paper 26 November 2019 Article: 363
Molecular modeling as a design tool for sunscreen candidates: a case study of bemotrizinol João Victor Teixeira GomesAnne Cherem Peixoto da SilvaBianca Aloise Maneira Corrêa Santos Original Paper 26 November 2019 Article: 362
Cooperativity of hydrogen bonding network in microsolvated biotin, the ligand of avidin class proteins Aneta JezierskaJarosław Jan Panek Original Paper 26 November 2019 Article: 361
Computer-aided identification of lead compounds as Staphylococcal epidermidis FtsZ inhibitors using molecular docking, virtual screening, DFT analysis, and molecular dynamic simulation Swayansiddha TripathySusanta Kumar SahuSrikanth Jupudi Original Paper 26 November 2019 Article: 360
Adsorption of carbon dioxide and ammonia in transition metal–doped boron nitride nanotubes Kleuton Antunes Lopes LimaWiliam Ferreira da CunhaLuiz Antonio Ribeiro Jr Original Paper 26 November 2019 Article: 359
DFT calculation of AsH3 adsorption and dissociation on Ni- and Cu-doped graphene Yuan LiKai LiPing Ning Original Paper 25 November 2019 Article: 358
How water affects mercury–halogen interaction in the atmosphere Tetiana ZubatiukGlake HillJerzy Leszczynski Original Paper 25 November 2019 Article: 357
First-principle calculations of electronic, vibrational, and thermodynamic properties of 1,3-diamino-2,4,6-trinitrobenzene Wei-Hong LiuWei ZengQi-Jun Liu Original Paper 25 November 2019 Article: 356
Enhanced GROMACS: toward a better numerical simulation framework Hojjat RakhshaniEffat DehghanianAmin Rahati Original Paper 25 November 2019 Article: 355
Correlation between the pKa and nuclear shielding of α-hydrogen of ketones Suting XingJuanfeng LuChang-Guo Zhan Original Paper 25 November 2019 Article: 354
The thermal-mechanical properties of functionally graded membrane electrode assembly of PEMFC Kunnan QuCong Feng Original Paper 25 November 2019 Article: 353
Effect of starch/CNT on biodesulfurization using molecular dynamic simulation Soltan SabaghianBehnam RasekhNabiallah Mansouri Original Paper 25 November 2019 Article: 352
Synergistic and antagonistic interplay between tetrel bond and pnicogen bond in complexes involving ring compounds Yishan ChenLifeng YaoFan Wang Original Paper 20 November 2019 Article: 351
Most of the field/inductive substituent effect works through the bonds Halina SzatylowiczAnna JezuitaTadeusz M. Krygowski Original Paper Open access 19 November 2019 Article: 350
RgnBe3B3+: theoretical investigation of Be3B3+ and its rare gas capability Zhuo Zhe LiMei WenAn Yong Li Original Paper 18 November 2019 Article: 349
Exploring properties of potassium 6-X-2-isonicotinoyltrifluoroborate (X=H, F, Cl, Br) salts and their anions by using ab initio calculations Maximiliano A. IramainSilvia Antonia Brandán Original Paper 15 November 2019 Article: 348
Theoretical study of formate, tartrate, tartronate, and glycolate production from 6-carbon trioxylate intermediate in the citric acid cycle Mehedi KhanSupratik KarJerzy Leszczynski Original Paper 15 November 2019 Article: 347
Theoretical study on the mechanisms of the decomposition of nitrate esters and the stabilization of aromatic amines Yang SunShuang NiXiu-mei Pan Original Paper 15 November 2019 Article: 346
Strategy for chemically riveting catenated nitrogen chains Xianfeng WeiRuihao WangMin Liu Original Paper 14 November 2019 Article: 345
Study of molecular interactions by hydrogen bond of charged forms of makaluvamines and complex stability with H2O and glutamic acid (Glu Ac) by the theory of the functional of density (B3LYP) Sékou DiomandéAffoué Lucie BédéEl-Hadji Sawaliho Bamba Original Paper 13 November 2019 Article: 344
Conformational switching of CO on graphene: the role of electric fields Fatemeh ZareiAli KazempourReza Behjatmanesh-Ardakani Original Paper 13 November 2019 Article: 343