Ground- and excited-state stability of the conformers of 3,5-dinitrocatechol and its complexes with W(VI) and V(V): combined theoretical and experimental study V. B. DelchevK. B. GavazovI. G. Shterev Original Paper 10 December 2014 Article: 2549
How does the increment of hetero-cyclic conjugated moieties affect electro-optical and charge transport properties of novel naphtha-difuran derivatives? A computational approach Aijaz Rasool ChaudhryR. AhmedAbdullah G. Al-Sehemi Original Paper 12 December 2014 Article: 2547
An ab initio study on the concerted interaction between chalcogen and pnicogen bonds Bahman Mohammadian AsiabarMehdi D. EsrafiliMajid Javaheri Original Paper 11 December 2014 Article: 2545
A DFT study on surface dependence of β-Ga2O3 for CO2 hydrogenation to CH3OH Jin QuShik Chi Edman TsangXue-Qing Gong Original Paper 06 December 2014 Article: 2543
Understanding the cytotoxicity or cytoprotective effects of biological and synthetic quinone derivatives by redox mechanism Rosivaldo S. BorgesAgnaldo S. CarneiroAlbérico B. F. da Silva Original Paper 11 December 2014 Article: 2541
Functionalization of the pristine and stone-wales defected BC3 graphenes with pyrene Ali Ahmadi PeyghanMaziar NoeiZargham Bagheri Original Paper 11 December 2014 Article: 2539
Aromaticity, response, and nonlinear optical properties of sumanene modified with boron and nitrogen atoms Stevan ArmakovićSanja J. ArmakovićVladimir Holodkov Original Paper 04 December 2014 Article: 2538
Structure, vibrational, and optical properties of platinum cluster: a density functional theory approach Ngangbam Bedamani SinghUtpal Sarkar Original Paper 02 December 2014 Article: 2537
The structure, stability, and electronic properties of ultra-thin BC2N nanotubes: a first-principles study Yue WangJuan ZhangQingyi Shao Original Paper 02 December 2014 Article: 2536
Optoelectronic and nonlinear optical properties of triarylamine helicenes: a DFT study Nasarul IslamAltaf Hussain Pandith Original Paper 11 December 2014 Article: 2535
Role of size and shape selectivity in interaction between gold nanoclusters and imidazole: a theoretical study Muthuramalingam PrakashGilberte ChambaudMajdi Hochlaf Original Paper 09 December 2014 Article: 2534
Computational evaluation of unsaturated carbonitriles as neutral receptor model for beryllium(II) recognition Ahmad Nazmi RosliMohd Rais AhmadPei Meng Woi Original Paper 30 November 2014 Article: 2533
A theoretical investigation of one-dimensional lithium-bonded chain: enhanced first hyperpolarizability and little red-shift Fang MaDongsheng BaiHongliang Xu Original Paper 30 November 2014 Article: 2532
Dynamic characterization and substrate binding of cis-2,3-dihydrobiphenyl-2,3-diol dehydrogenase—an enzyme used in bioremediation Stefano PiccoliFrancesco MusianiAlejandro Giorgetti Original Paper 30 November 2014 Article: 2531
Combined effect of confinement and affinity of crowded environment on conformation switching of adenylate kinase Min LiWeixin XuFei Xia Original Paper 29 November 2014 Article: 2530
Computational studies of intermolecular interactions in aqueous solutions of poly(vinylmethylether) J. SaramakK. HalaganP. Polanowski Original Paper Open access 26 November 2014 Article: 2529
Density functional theory calculations insight to the effect of anion on the nonlinear optical properties of LiInX2 (X = S, Se) Fanjie KongYiliang LiuFeng Hu Original Paper 23 November 2014 Article: 2528
Exploring the interactions between isoprenoid chain and labdenediol diphosphate synthase based on molecular docking and quartz crystal microbalance Wujun LiuWei YangZongbao Kent Zhao Original Paper 04 December 2014 Article: 2527
Synthesis, characterization, and computational study of a new dimethoxy-chalcone Ricardo R. TernaviskAdemir J. CamargoHamilton B. Napolitano Original Paper 25 November 2014 Article: 2526
An interpretation of the phenol nitration mechanism in the gas phase using G3(MP2)//B3-CEP theory Carlos Murilo Romero RochaJosé Augusto Rosário RodriguesRogério Custodio Original Paper 30 November 2014 Article: 2524
Quantum chemical investigation of the primary thermal pyrolysis reactions of the sodium carboxylate group in a brown coal model Jian LiBaisheng ZhangLixun Kang Original Paper 02 December 2014 Article: 2523
Exploratory conformational study of (+)-catechin. Modeling of the polarizability and electric dipole moment Erika N. BentzAlicia B. PomilioRosana M. Lobayan Original Paper 29 November 2014 Article: 2522
Theoretical studies on the stability of salts formed by 3-substituted 6-nitraminotetrazines with different cations Xueli ZhangJunqing YangXuedong Gong Original Paper 19 November 2014 Article: 2521
Theoretical study on the reaction mechanism of chlordimeform with OH radicals Shengmin SunKun ZhangHui Zhang Original Paper 20 November 2014 Article: 2519
Optimization of selection of chain amine scrubbers for CO2 capture Mohammed J. Al-MarriMahmoud M. KhaderMohamed F. Shibl Original Paper 28 November 2014 Article: 2518
An electro-optical and electron injection study of benzothiazole-based squaraine dyes as efficient dye-sensitized solar cell materials: a first principles study Najat Saeed AL-FahdanAbdullah M. AsiriReda M. El-Shishtawy Original Paper 25 November 2014 Article: 2517
Theoretical studies on vicinal-tetrazine compounds: furoxano-1,2,3,4-tetrazine-1,3,5-trioxide (FTTO-α) and furoxano-1,2,3,4-tetrazine-1,3,7-trioxide (FTTO-β) Tianyi WangTao ZhangMingzhu Xia Original Paper 21 November 2014 Article: 2516
Theoretical studies of palladium-catalyzed cycloaddition of alkynyl aryl ethers and alkynes Qingxi MengFen Wang Original Paper 18 November 2014 Article: 2514
Calculations of NMR properties for sI and sII clathrate hydrates of methane, ethane and propane Paweł SiudaJoanna Sadlej Original Paper Open access 19 November 2014 Article: 2511
Quantile regression model for a diverse set of chemicals: application to acute toxicity for green algae Jonathan VillainSylvain LozanoRonan Bureau Original Paper 29 November 2014 Article: 2508
Rovibrational energies and spectroscopic constants for H2O−Ng complexes Wiliam F. da CunhaRhuiago Mendes de OliveiraRicardo Gargano Original Paper 26 November 2014 Article: 2498
Constant pressure hybrid Monte Carlo simulations in GROMACS Mario Fernández-PendásBruno EscribanoElena Akhmatskaya Original Paper 19 November 2014 Article: 2487