Reliable prediction of adsorption isotherms via genetic algorithm molecular simulation L. LoftiKatooliA. Shahsavand Original Paper 19 January 2017 Article: 33
A theoretical study of the inhibition effect of PAMAM molecule on silica scale Chunyu ChenNi BaiGang Chen Original Paper 14 January 2017 Article: 32
Testing the CP-correction procedure with different DFT methods on H-bonding complexes of κ-carrabiose with water molecules Rachida FodilMajda Sekkal-RahalAdlane Sayede Original Paper 14 January 2017 Article: 31
Theoretical insights into the effects of molar ratios on stabilities, mechanical properties, and detonation performance of CL-20/HMX cocrystal explosives by molecular dynamics simulation Gui-yun HangWen-li YuZhen Li Original Paper 14 January 2017 Article: 30
Application of semiempirical electronic structure theory to compute the force generated by a single surface-mounted switchable rotaxane Karl SohlbergGloria BazarganChoongkeun Lee Original Paper 13 January 2017 Article: 29
Theoretical characterization on photoelectric properties of benzothiadiazole- and fluorene-based small molecule acceptor materials for the organic photovoltaics Mingyue SuiShuangbao LiYun Geng Original Paper 11 January 2017 Article: 28
DFT study of water adsorption on lignite molecule surface Zhengyang GaoYi DingWentao Han Original Paper 07 January 2017 Article: 27
Octopus: a platform for the virtual high-throughput screening of a pool of compounds against a set of molecular targets Eduardo Habib Bechelane MaiaVinícius Alves CamposAlex Gutterres Taranto Original Paper 07 January 2017 Article: 26
Docking and molecular dynamics studies on triclosan derivatives binding to FabI Xuyun YangJunrui LuYue Liu Original Paper 07 January 2017 Article: 25
A quantum chemistry evaluation of the stereochemical activity of the lone pair in PbII complexes with sequestering ligands Aurélien MoncombleJean-Paul CornardMichel Meyer Original Paper 07 January 2017 Article: 24
Enhanced visible-light response of metal-free doped bulk h-BN as potential efficient photocatalyst: a computational study Fang WangYuehan CaoYing Zhou Original Paper 07 January 2017 Article: 23
Methylenecyclopropene: local vision of the first 1B2 excited state Julien RacineMohamed Abdelhak TouadjineStéphane Humbel Original Paper 07 January 2017 Article: 22
DFT study on the effects of catalysis by β-cyclodextrin in the reaction of p-nitrophenyl acetate Yamei ChengXueye WangDan Chang Original Paper 03 January 2017 Article: 21
Modeling of low temperature adsorption of hydrogen in carbon nanopores Justyna RogackaLucyna FirlejBogdan Kuchta Original Paper 03 January 2017 Article: 20
Well-defined linear Au n (n = 2–4) chains encapsulated in SWCNTs: a DFT study Yiliang LiuYawen HuaFanjie Kong Original Paper 03 January 2017 Article: 19
Computational identification of novel entry inhibitor scaffolds mimicking primary receptor CD4 of HIV-1 gp120 Alexander M. AndrianovIvan A. KashynAlexander V. Tuzikov Original Paper 03 January 2017 Article: 18
DFT and TDDFT investigation of the Schiff base formed by tacrine and saccharin Nursel AcarCenk SelçukiEmine Coşkun Original Paper 29 December 2016 Article: 17
How do halogen bonds (S–O⋯I, N–O⋯I and C–O⋯I) and halogen–halogen contacts (C–I⋯I–C, C–F⋯F–C) subsist in crystal structures? A quantum chemical insight B. Vijaya PandiyanP. DeepaP. Kolandaivel Original Paper 29 December 2016 Article: 16
Interactions of calcium with the external surfaces of fullerenes and endofullerenes doped with radioactive sodium iodide Alejandro ValderramaRadamés ReynosoMartín Romero Original Paper 29 December 2016 Article: 15
Reactivity and regioselectivity in reactions of methyl and ethyl azides with cyclooctynes: activation strain model and energy decomposition analysis Felipe de S. VilhenaJosé Walkimar de M. Carneiro Original Paper 28 December 2016 Article: 14
A DFT computational study of the molecular mechanism of [3 + 2] cycloaddition reactions between nitroethene and benzonitrile N-oxides Radomir JasińskiEwa JasińskaEwa Dresler Original Paper Open access 28 December 2016 Article: 13
Synthesis and theoretical studies on nitrogen-rich salts of bis[4-nitraminofurazanyl-3-azoxy]azofurazan (ADNAAF) Chunmei ZhengYuting ChuMingzhu Xia Original Paper 22 December 2016 Article: 12
Mechanisms for nickel(0)/N-heterocyclic carbene-catalyzed intramolecular alkene hydroacylation: insights from a DFT study Qingxi MengFen Wang Original Paper 21 December 2016 Article: 11
Insight into electrostatic initiation of nitramine explosives Bisheng TanZhipeng LiXinping Long Original Paper 16 December 2016 Article: 10
Simulation of NMR chemical shifts in heterocycles: a method evaluation Alexander BußRainer Koch Original Paper 16 December 2016 Article: 9
Molecular dynamics study of nitrogen diffusion in nanocrystalline iron Naiyer RazmaraRoghayeh Mohammadzadeh Original Paper 15 December 2016 Article: 8
Identification of lead BAY60-7550 analogues as potential inhibitors that utilize the hydrophobic groove in PDE2A: a molecular dynamics simulation study Jitendra KumarTarana UmarNasimul Hoda Original Paper 13 December 2016 Article: 7
SEI-forming electrolyte additives for lithium-ion batteries: development and benchmarking of computational approaches Piotr JankowskiWładysław WieczorekPatrik Johansson Original Paper Open access 13 December 2016 Article: 6
A theoretical study of the diastereoselective allylation of aldehydes with new chiral allylsilanes Vincent TognettiSamir BouzbouzLaurent Joubert Original Paper 09 December 2016 Article: 5
Comparative simulation study of chemical synthesis of functional DADNE material Min Hsien LiuChuan Wen Liu Original Paper 08 December 2016 Article: 4
Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory Ying HuangChunying RongShubin Liu Original Paper 08 December 2016 Article: 3
Atomistic study of mono/multi-atomic vacancy defects on the mechanical characterization of boron-doped graphene sheets A. R. SetoodehH. BadjianH. Shirzadi Jahromi Original Paper 06 December 2016 Article: 2
Chemotherapeutic drug selectivity between wild-type and mutant BRaf kinases in colon cancer Jianchun ZhangTao Ji Original Paper 05 December 2016 Article: 1