2010年第114卷02期
共60篇1. Direct observation of roaming radicals in the thermal decomposition of acetaldehyde. 755-64页
作者:R,Sivaramakrishnan; J V,Michael; S J,Klippenstein
2. Photoelectron circular dichroism spectroscopy in an orbitally congested system: the terpene endoborneol. 847-53页
作者:Gustavo A,Garcia; Héloïse,Soldi-Lose; Laurent,Nahon; Ivan,Powis
3. Infrared spectra of CH(2)=Zr(H)NC, CH(3)-ZrNC, and eta(2)-Zr(NC)-CH(3) produced by reactions of laser-ablated Zr atoms with acetonitrile. 891-7页
作者:Han-Gook,Cho; Lester,Andrews
4. Theoretical study on the mechanism of the reaction of CF(3)S with NO(2). 1147-52页
作者:Antonija,Lesar; Agnie M,Kosmas
5. Quantum chemical study on UV-vis spectra of microhydrated iodine dimer radical anion. 721-4页
作者:A K,Pathak; T,Mukherjee; D K,Maity
6. Tunable wavelength soft photoionization of ionic liquid vapors. 879-83页
作者:Daniel,Strasser; Fabien,Goulay; Leonid,Belau; Oleg,Kostko; Christine,Koh; Steven D,Chambreau; Ghanshyam L,Vaghjiani; Musahid,Ahmed; Stephen R,Leone
7. Structure and decomposition energies of high-energy open-chain carbon-nitrogen compounds N(x)C(2). 1144-6页
作者:Jessica,Thomas; Kiara,Fairman; Douglas L,Strout
8. Relative complexation energies for Li(+) ion in solution: molecular level solvation versus polarizable continuum model study. 973-9页
作者:Andrzej,Eilmes; Piotr,Kubisiak
9. Fluoroolefins as peptide mimetics. 2. A computational study of the conformational ramifications of peptide bond replacement. 1123-33页
作者:Brian E,McKinney; Joseph J,Urban
10. Fully and partially coherent pathways in multiply enhanced odd-order wave-mixing spectroscopy. 817-32页
作者:Nathan A,Mathew; Lena A,Yurs; Stephen B,Block; Andrei V,Pakoulev; Kathryn M,Kornau; Edwin L,Sibert; John C,Wright
11. Topology of the electron density in open-shell systems. 1200-6页
作者:Rosana M,Lobayan; Diego R,Alcoba; Roberto C,Bochicchio; Alicia,Torre; Luis,Lain
13. Photoisomerization and thermal isomerization of shuttlecock- and bowl-equipped (phenylazo)pyridines. 884-90页
作者:Kazuya,Suwa; Joe,Otsuki; Kei,Goto
14. CLOPPA-IPPP analysis of cooperative effects in h-bonded molecular complexes. 2. Application to the static molecular polarizability tensor. 1109-17页
作者:Claudia G,Giribet; Martín C,Ruiz de Azúa
15. Excited-state dynamics and two-photon absorption cross sections of fluorescent diphenyl-tin(IV) derivatives with schiff bases: a comparative study of the effect of chelation from the ultrafast to the steady-state time scale. 704-14页
作者:Jimena S,Zugazagoitia; Mauricio,Maya; Carlos,Damián-Zea; Pedro,Navarro; Hiram I,Beltrán; Jorge,Peon
16. Analysis of canonical molecular orbitals to identify fermi contact coupling pathways. 1. Through-space transmission by overlap of (31)P lone pairs. 1044-51页
作者:Rubén H,Contreras; Gustavo,Gotelli; Lucas C,Ducati; Thais M,Barbosa; Cláudio F,Tormena
17. Examining the planarity of poly(3,4-ethylenedioxythiophene): consideration of self-rigidification, electronic, and geometric effects. 1023-8页
作者:Jordi,Poater; Jordi,Casanovas; Miquel,Solà; Carlos,Alemán
18. Dielectric properties of N,N-dimethylformamide aqueous solutions in external electromagnetic fields by molecular dynamics simulation. 1185-90页
作者:LiJun,Yang; KaMa,Huang; XiaoQing,Yang
19. Theoretical investigation of the gas-phase reactions of CrO(+) with ethylene. 1134-43页
作者:Thomas M,Scupp; Timothy J,Dudley
21. DFT study of intermolecular [4 + 2] versus [3 + 2] cycloadditions in the dimerization of 2,4,6-trinitrotoluene (TNT): regioselectivity and stereoselectivity. 1169-77页
作者:Xiao-Fang,Chen; Chun-Yuan,Hou; Ke-Li,Han
22. Theoretical evaluation of global and local electrophilicity patterns to characterize hetero-Diels-Alder cycloaddition of three-membered 2H-azirine ring system. 1032-8页
作者:Pratibha,Sharma; Ashok,Kumar; Vinita,Sahu
23. Dissociative photoionization study of neopentane: a path to an accurate heat of formation of the t-butyl ion, t-butyl iodide, and t-butyl hydroperoxide. 804-10页
作者:William R,Stevens; S Hunter,Walker; Nicholas S,Shuman; Tomas,Baer
24. Time-resolved gas-phase kinetic, quantum chemical and RRKM studies of reactions of silylene with cyclic ethers. 784-93页
作者:Rosa,Becerra; J Pat,Cannady; Olivia,Goulder; Robin,Walsh
25. Unimolecular HCl and HF elimination reactions of 1,2-dichloroethane, 1,2-difluoroethane, and 1,2-chlorofluoroethane: assignment of threshold energies. 794-803页
作者:Juliana R,Duncan; Sarah A,Solaka; D W,Setser; Bert E,Holmes
26. Desorption of polycyclic aromatic hydrocarbons from a soot surface: three- to five-ring PAHs. 942-8页
作者:Angélique,Guilloteau; Yuri,Bedjanian; Mai Lan,Nguyen; Alexandre,Tomas
27. Thermochemistry and electronic structure of small boron clusters (B(n), n = 5-13) and their anions. 994-1007页
作者:Ba Tai,Truong; Daniel J,Grant; Minh Tho,Nguyen; David A,Dixon
29. Theoretical study on acidities of (S)-proline amide derivatives in DMSO and its implications for organocatalysis. 1068-81页
作者:Xiong-Yi,Huang; Hua-Jing,Wang; Jing,Shi
30. Chemical composition of gas- and aerosol-phase products from the photooxidation of naphthalene. 913-34页
作者:K E,Kautzman; J D,Surratt; M N,Chan; A W H,Chan; S P,Hersey; P S,Chhabra; N F,Dalleska; P O,Wennberg; R C,Flagan; J H,Seinfeld
31. Inverted sandwich type dinuclear chromium(I) complex and its analogues of scandium(I), titanium(I), vanadium(I), manganese(I), and iron(I): theoretical study of electronic structure and bonding nature. 1191-9页
作者:Yusaku I,Kurokawa; Yoshihide,Nakao; Shigeyoshi,Sakaki
32. Nascent vibrational energy distributions of O2(X3Sigma(g)-, nu = 6-13) generated in the photolysis of O3 at 266 nm. 735-40页
作者:Shinji,Watanabe; Shin-Ya,Usuda; Hiroshi,Kohguchi; Katsuyoshi,Yamasaki
33. Analyses of the infrared absorption bands of (15)NO(3) in the 1850-3150 cm(-1) region. 980-6页
作者:Takashi,Ishiwata; Yukio,Nakano; Kentarou,Kawaguchi; Eizi,Hirota; Ikuzo,Tanaka
34. Coordination of trivalent metal cations to peptides: results from IRMPD spectroscopy and theory. 854-60页
作者:James S,Prell; Tawnya G,Flick; Jos,Oomens; Giel,Berden; Evan R,Williams
35. Aromaticity on the fly: cyclic transition state stabilization at finite temperature. 1207-11页
作者:Tamás,Rozgonyi; Albert,Bartók-Pártay; András,Stirling
36. Theoretical study of unimolecular decomposition of catechol. 1060-7页
作者:Mohammednoor,Altarawneh; Bogdan Z,Dlugogorski; Eric M,Kennedy; John C,Mackie
37. Isomer-selective study of the OH initiated oxidation of isoprene in the presence of O(2) and NO. I. The minor inner OH-addition channel. 904-12页
作者:Erin E,Greenwald; Buddhadeb,Ghosh; Katie C,Anderson; Kristin S,Dooley; Peng,Zou; Talitha,Selby; David L,Osborn; Giovanni,Meloni; Craig A,Taatjes; Fabien,Goulay; Simon W,North
38. Dihalide and pseudohalide radical anions as oxidizing agents in nonaqueous solvents. 861-6页
作者:R,Michalski; A,Sikora; J,Adamus; A,Marcinek
39. Detailed kinetic Monte Carlo simulations of graphene-edge growth. 689-703页
作者:Russell,Whitesides; Michael,Frenklach
40. Conical intersection is responsible for the fluorescence disappearance below 365 nm in cyclopropanone. 730-4页
作者:Ganglong,Cui; Yuejie,Ai; Weihai,Fang
41. Combustion parametric optimization for all gas-phase iodine laser driven by D(2)/NF(3)/DCl combustion and self-pooling of NCl(a) catalyzed by NF(a)/NF(b). 741-4页
作者:Shukai,Tang; Liping,Duo; Fengting,Sang; Haijun,Yu; Jian,Wang; Yuqi,Jin
43. Sampling the conformation space of FAD in water-methanol mixtures through molecular dynamics and fluorescence measurements. 1017-22页
作者:Limor,Radoszkowicz; Dan,Huppert; Esther,Nachliel; Menachem,Gutman
44. Bipolar host molecules for efficient blue electrophosphorescence: a quantum chemical design. 965-72页
作者:Xin,Gu; Houyu,Zhang; Teng,Fei; Bing,Yang; Hai,Xu; Yuguang,Ma; Xiaodong,Liu
45. Helical C(2) structure of perfluoropentane and the C(2v) structure of perfluoropropane. 1118-22页
作者:Joseph A,Fournier; Robert K,Bohn; John A,Montgomery; Masao,Onda
46. How does energized NCCCCCN lose carbon in the gas phase? A joint experimental and theoretical study. 949-55页
作者:Tianfang,Wang; Suresh,Dua; John H,Bowie
47. Thermochemical properties and decomposition pathways of three isomeric semiquinone radicals. 1098-108页
作者:Mohammednoor,Altarawneh; Bogdan Z,Dlugogorski; Eric M,Kennedy; John C,Mackie
48. First-principles study of high-pressure behavior of solid beta-HMX. 1082-92页
作者:Hong-Ling,Cui; Guang-Fu,Ji; Xiang-Rong,Chen; Wei-Hua,Zhu; Feng,Zhao; Ya,Wen; Dong-Qing,Wei
50. Nonadiabatic hybrid quantum and molecular mechanic simulations of azobenzene photoswitching in bulk liquid environment. 745-54页
作者:Marcus,Böckmann; Nikos L,Doltsinis; Dominik,Marx
51. Optical properties of the high-pressure phases of SnO(2): first-principles calculation. 1052-9页
作者:Yanlu,Li; Weiliu,Fan; Honggang,Sun; Xiufeng,Cheng; Pan,Li; Xian,Zhao; Jingcheng,Hao; Minhua,Jiang
52. Assignment of the vibrational spectra of enzyme-bound tryptophan tryptophyl quinones using a combined QM/MM approach. 1212-7页
作者:Jiayun,Pang; Nigel S,Scrutton; Sam P,de Visser; Michael J,Sutcliffe
53. Roaming radical kinetics in the decomposition of acetaldehyde. 765-77页
作者:Lawrence B,Harding; Yuri,Georgievskii; Stephen J,Klippenstein
54. Two conformers observed and characterized in isobutylbenzene. 1029-31页
作者:Geoffrey,Churchill; Ruthanne,Hassey; Karissa,Utzat; Joseph,Fournier; Robert K,Bohn; H Harvey,Michels
55. Unusually high aromaticity and diatropicity of bond-alternate benzene. 1093-7页
作者:Jun-Ichi,Aihara; Toshimasa,Ishida
56. Static magnetic field effect on the Fremy's salt-ascorbic acid chemical reaction studied by continuous-wave electron paramagnetic resonance. 778-83页
作者:N,Catallo; S,Colacicchi; V,Carnicelli; A,Di Giulio; F,Lucari; G,Gualtieri
57. Pressure and temperature dependence of ethyl nitrate formation in the C(2)H(5)O(2) + NO reaction. 956-64页
作者:Nadezhda,Butkovskaya; Alexandre,Kukui; Georges,Le Bras