2010年第114卷43期
共57篇3. Correlated ab initio spin densities for larger molecules: orbital-optimized spin-component-scaled MP2 method. 11768-81页
作者:Simone,Kossmann; Frank,Neese
5. Reaction mechanism of monoethanolamine with CO₂ in aqueous solution from molecular modeling. 11844-52页
作者:Hong-Bin,Xie; Yanzi,Zhou; Yingkai,Zhang; J Karl,Johnson
6. First-principles thermochemistry for gas phase species in an industrial rutile chlorinator. 11825-32页
作者:Raphael,Shirley; Weerapong,Phadungsukanan; Markus,Kraft; Jim,Downing; Nick E,Day; Peter,Murray-Rust
7. A DFT study on the magnetostructural property of ferromagnetic heteroverdazyl diradicals with phenylene coupler. 11833-41页
作者:Debojit,Bhattacharya; Suranjan,Shil; Anirban,Panda; Anirban,Misra
8. Photoswitchable fluorescent dyads incorporating BODIPY and [1,3]oxazine components. 11567-75页
作者:Erhan,Deniz; Shuvasree,Ray; Massimiliano,Tomasulo; Stefania,Impellizzeri; Salvatore,Sortino; Françisco M,Raymo
9. Rate coefficients for the gas-phase reaction of hydroxyl radicals with 2-methoxyphenol (guaiacol) and related compounds. 11645-50页
作者:Cécile,Coeur-Tourneur; Andy,Cassez; John C,Wenger
11. Shock tube/laser absorption measurements of the reaction rates of OH with ethylene and propene. 11529-37页
作者:Subith S,Vasu; Zekai,Hong; David F,Davidson; Ronald K,Hanson; David M,Golden
12. Protonated nitrosamide and its potential role in the release of HONO from snow and ice in the dark. 11632-7页
作者:Stig,Hellebust; Daniel,O'Sullivan; John R,Sodeau
13. Noncovalent binding between fullerenes and protonated porphyrins in the gas phase. 11376-85页
作者:Sunghan,Jung; Jongcheol,Seo; Seung Koo,Shin
14. Ab initio calculation of resonance Raman cross sections based on excited state geometry optimization. 11681-90页
作者:J F,Gaff; S,Franzen; B,Delley
16. Correlation between the rate order and the number of molecules in the reaction of trimethyl phosphite with water in acetonitrile solvent. 11699-707页
作者:Shinichi,Yamabe; Noriko,Tsuchida; Shoko,Yamazaki
18. Excited state dynamics and activation parameters of remarkably slow photoinduced CO loss from (η⁶-benzene)Cr(CO)₃ in n-heptane solution: a DFT and picosecond-time-resolved infrared study. 11425-31页
作者:Ian P,Clark; Michael W,George; Gregory M,Greetham; Emma C,Harvey; Conor,Long; Jennifer C,Manton; Mary T,Pryce
19. Size-dependent reactions of ammonium bisulfate clusters with dimethylamine. 11638-44页
作者:Bryan R,Bzdek; Douglas P,Ridge; Murray V,Johnston
20. Multidimensional molecular steric opacity function for XeCl*(B, C) formation in the oriented Xe* (³P₂, MJ = 2) + oriented CCl₃F reaction. 11386-92页
作者:H,Ohoyama
21. Accurate predictions of water cluster formation, (H₂O)(n=2-10). 11725-37页
作者:Robert M,Shields; Berhane,Temelso; Kaye A,Archer; Thomas E,Morrell; George C,Shields
22. Ab initio molecular dynamics with dual basis set methods. 11853-60页
作者:Ryan P,Steele; Martin,Head-Gordon; John C,Tully
25. Computational investigation of reactive to nonreactive capture of carbon dioxide by oxygen-containing Lewis bases. 11761-7页
作者:Craig M,Teague; Sheng,Dai; De-en,Jiang
26. Measurements of the absolute absorption cross sections of the Ã←X transition in organic peroxy radicals by dual-wavelength cavity ring-down spectroscopy. 11583-94页
作者:Dmitry,Melnik; Rabi,Chhantyal-Pun; Terry A,Miller
27. Dissociation dynamics of isotopologs of CH₅ studied by charge exchange of CH₅+ with Cs and quasiclassical trajectory calculations. 11408-16页
作者:Jennifer E,Mann; Zhen,Xie; John D,Savee; Joel M,Bowman; Robert E,Continetti
28. Formation and structure of Co₂O₄: a combined IR matrix isolation and theoretical study. 11399-407页
作者:Sidi,Ould Souvi; Delphine,Danset; Mohammad E,Alikhani; Laurent,Manceron
29. Temperature dependent thermodynamic model of the system H(+)-NH₄(+)-Na(+)-SO₄²⁻-NO₃⁻-Cl⁻-H₂O. 11595-631页
30. Tautomerism and microsolvation in 2-hydroxypyridine/2-pyridone. 11393-8页
作者:Santiago,Mata; Vanessa,Cortijo; W,Caminati; José L,Alonso; M Eugenia,Sanz; Juan C,López; Susana,Blanco
31. Mechanistic aspects of radiation-induced oligomerization of 3,4-ethylenedioxythiophene in ionic liquids. 11552-9页
作者:Radosław,Michalski; Adam,Sikora; Jan,Adamus; Andrzej,Marcinek
32. Probing near-infrared photorelaxation pathways in eumelanins and pheomelanins. 11483-91页
作者:Ivan R,Piletic; Thomas E,Matthews; Warren S,Warren
33. Dissociation rates of urea in the presence of NiOOH catalyst: a DFT analysis. 11513-21页
作者:Damilola A,Daramola; Deepika,Singh; Gerardine G,Botte
34. Intramolecular vibrational energy redistribution in aromatic molecules of type C₆H₅X (X = H, D, F, Cl, CH₃, CF₃). 11522-8页
作者:Rebekka S,von Benten; Yaxing,Liu; Bernd,Abel
35. Insights into the mechanism of O₂ formation and release from the Mn₄O₄L₆ "cubane" cluster. 11417-24页
作者:Aleksey E,Kuznetsov; Yurii V,Geletii; Craig L,Hill; Djamaladdin G,Musaev
36. Assessing the performance of density functional theory for the electronic structure of metal-salens: the M06 suite of functionals and the d⁴-metals. 11714-8页
作者:Tait,Takatani; John S,Sears; C David,Sherrill
37. Geometries, stabilities, and electronic properties of small anion Mg-doped gold clusters: a density functional theory study. 11691-8页
作者:Yan-Fang,Li; Xiao-Yu,Kuang; Su-Juan,Wang; Ya-Ru,Zhao
38. The quadrupole moment of substituted cyclopentadienyl anions. 11708-13页
作者:Kevin W,Cormier; Michelle,Watt; Michael,Lewis
39. Improved description of the structure of molecular and layered crystals: ab initio DFT calculations with van der Waals corrections. 11814-24页
作者:Tomáš,Bučko; Jürgen,Hafner; Sébastien,Lebègue; János G,Ángyán
40. Theoretical study of the O₂ interaction with a tetrahedral Al₄ cluster. 11746-50页
作者:N C,Bacalis; A,Metropoulos; A,Gross
42. Ab initio study of the VUV-induced multistate photodynamics of formaldehyde. 11436-49页
作者:S,Gómez-Carrasco; T,Müller; H,Köppel
43. Excited-state double proton transfer dynamics of model DNA base pairs: 7-hydroxyquinoline dimers. 11432-5页
作者:Hyeongtaek,Lim; Sun-Young,Park; Du-Jeon,Jang
44. Theoretical study on the thermodynamic properties and self-decomposition of methylbenzenediol isomers. 11751-60页
作者:Mohammednoor,Altarawneh; Ala'a H,Al-Muhtaseb; Bogdan Z,Dlugogorski; Eric M,Kennedy; John C,Mackie
45. New insights in the electrocatalytic proton reduction and hydrogen oxidation by bioinspired catalysts: a DFT investigation. 11861-7页
作者:Ali,Kachmar; Valentina,Vetere; Pascale,Maldivi; Alejandro A,Franco
46. Spectroscopic and photophysical properties of ZnTPP in a room temperature ionic liquid. 11471-6页
作者:Jedrzej,Szmytkowski; Toby,Bond; Matthew F,Paige; Robert W J,Scott; Ronald P,Steer
47. Theoretical studies on Myers-Saito and Schmittel cyclization mechanisms of hepta-1,2,4-triene-6-yne. 11807-13页
作者:Shogo,Sakai; Misaki,Nishitani
48. Diverse roles of hydrogen in rhenium carbonyl chemistry: hydrides, dihydrogen complexes, and a formyl derivative. 11670-80页
作者:Nan,Li; Yaoming,Xie; R Bruce,King; Henry F,Schaefer
49. Unified theory of the exciplex formation/dissipation. 11506-12页
作者:Svetlana S,Khokhlova; Anatoly I,Burshtein
50. Time-resolved spectroscopic measurements of shock-wave induced decomposition in cyclotrimethylene trinitramine (RDX) crystals: anisotropic response. 11560-6页
作者:Nhan C,Dang; Zbigniew A,Dreger; Yogendra M,Gupta; Daniel E,Hooks
51. Revised thermochemistry of gaseous ammonium nitrate, NH₄NO₃(g). 11654-5页
作者:D L,Hildenbrand; K H,Lau; D,Chandra
52. Molecular dynamics simulations and instantaneous normal-mode analysis of the vibrational relaxation of the C-H stretching modes of N-methylacetamide-d in liquid deuterated water. 11450-61页
作者:Adolfo,Bastida; Miguel A,Soler; José,Zúñiga; Alberto,Requena; Adrián,Kalstein; Sebastian,Fernández-Alberti
53. Experimental evidence for the pressure dependence of the reaction rate constant between acetic acid and hydroxyl radicals. 11538-44页
作者:Yi-wen,Huang; Timothy J,Dransfield; James G,Anderson
54. Ab initio study of hydrogen migration in 1-alkylperoxy radicals. 11492-505页
作者:Alexander C,Davis; Joseph S,Francisco
55. Influence of water content on the acidities in acetonitrile. Quantifying charge delocalization in anions. 11788-93页
作者:Karl,Kaupmees; Ivari,Kaljurand; Ivo,Leito