Format
Items per page
Sort by

Send to:

Choose Destination

Results: 1 to 20 of 100

1.

Reaction pathways of β-D-glucopyranose pyrolysis to syngas in hydrogen plasma: a density functional theory study.

Huang X, Cheng DG, Chen F, Zhan X.

Bioresour Technol. 2013 Sep;143:447-54. doi: 10.1016/j.biortech.2013.06.019. Epub 2013 Jun 14.

PMID:
23831743
[PubMed - indexed for MEDLINE]
2.

Concerted reactions and mechanism of glucose pyrolysis and implications for cellulose kinetics.

Seshadri V, Westmoreland PR.

J Phys Chem A. 2012 Dec 13;116(49):11997-2013. doi: 10.1021/jp3085099. Epub 2012 Nov 9.

PMID:
23082925
[PubMed - indexed for MEDLINE]
3.

Mechanism research on cellulose pyrolysis by Py-GC/MS and subsequent density functional theory studies.

Wang S, Guo X, Liang T, Zhou Y, Luo Z.

Bioresour Technol. 2012 Jan;104:722-8. doi: 10.1016/j.biortech.2011.10.078. Epub 2011 Oct 30.

PMID:
22100230
[PubMed - indexed for MEDLINE]
4.

MP2, density functional theory, and molecular mechanical calculations of C-H...pi and hydrogen bond interactions in a cellulose-binding module-cellulose model system.

Mohamed MN, Watts HD, Guo J, Catchmark JM, Kubicki JD.

Carbohydr Res. 2010 Aug 16;345(12):1741-51. doi: 10.1016/j.carres.2010.05.021. Epub 2010 Jun 8.

PMID:
20580346
[PubMed - indexed for MEDLINE]
5.

A DFT-based investigation of hydrogen abstraction reactions from methylated polycyclic aromatic hydrocarbons.

Hemelsoet K, Van Speybroeck V, Waroquier M.

Chemphyschem. 2008 Nov 10;9(16):2349-58. doi: 10.1002/cphc.200800475.

PMID:
18924221
[PubMed - indexed for MEDLINE]
6.

Should contemporary density functional theory methods be used to study the thermodynamics of radical reactions?

Izgorodina EI, Brittain DR, Hodgson JL, Krenske EH, Lin CY, Namazian M, Coote ML.

J Phys Chem A. 2007 Oct 25;111(42):10754-68. Epub 2007 Sep 22.

PMID:
17887739
[PubMed - indexed for MEDLINE]
7.

Theoretical study of the pyrolysis of methyltrichlorosilane in the gas phase. 1. Thermodynamics.

Ge Y, Gordon MS, Battaglia F, Fox RO.

J Phys Chem A. 2007 Mar 1;111(8):1462-74. Epub 2007 Feb 3.

PMID:
17274604
[PubMed - indexed for MEDLINE]
8.

Hydrogen rearrangement and ring cleavage reactions study of progesterone by triple quadrupole mass spectrometry and density functional theory.

Jeilani YA, Cardelino BH, Ibeanusi VM.

J Mass Spectrom. 2011 Jul;46(7):625-34. doi: 10.1002/jms.1931.

PMID:
21656611
[PubMed - indexed for MEDLINE]
9.

Reliable predictions of the thermochemistry of boron-nitrogen hydrogen storage compounds: BxNxHy, x = 2, 3.

Matus MH, Anderson KD, Camaioni DM, Autrey ST, Dixon DA.

J Phys Chem A. 2007 May 24;111(20):4411-21. Epub 2007 Apr 20.

PMID:
17444621
[PubMed]
10.

Kinetic modeling of Pt-catalyzed glycolaldehyde decomposition to syngas.

Salciccioli M, Vlachos DG.

J Phys Chem A. 2012 May 10;116(18):4621-8. doi: 10.1021/jp3017216. Epub 2012 Apr 26.

PMID:
22483365
[PubMed - indexed for MEDLINE]
11.

Formation of naphthalene, indene, and benzene from cyclopentadiene pyrolysis: a DFT study.

Wang D, Violi A, Kim do H, Mullholland JA.

J Phys Chem A. 2006 Apr 13;110(14):4719-25.

PMID:
16599439
[PubMed - indexed for MEDLINE]
12.

Theoretical study of reaction pathways of dibenzofuran and dibenzo-p-dioxin under reducing conditions.

Altarawneh M, Dlugogorski BZ, Kennedy EM, Mackie JC.

J Phys Chem A. 2007 Aug 2;111(30):7133-40. Epub 2007 Jul 4.

PMID:
17608456
[PubMed - indexed for MEDLINE]
13.

o-Quinone methide as alkylating agent of nitrogen, oxygen, and sulfur nucleophiles. The role of H-bonding and solvent effects on the reactivity through a DFT computational study.

Di Valentin C, Freccero M, Zanaletti R, Sarzi-Amadè M.

J Am Chem Soc. 2001 Aug 29;123(34):8366-77.

PMID:
11516286
[PubMed - indexed for MEDLINE]
14.

Toluene combustion: reaction paths, thermochemical properties, and kinetic analysis for the methylphenyl radical + O2 reaction.

da Silva G, Chen CC, Bozzelli JW.

J Phys Chem A. 2007 Sep 6;111(35):8663-76. Epub 2007 Aug 16.

PMID:
17696501
[PubMed - indexed for MEDLINE]
15.

Density functional theory investigation of competitive free-radical processes during the thermal cracking of methylated polyaromatics: estimation of kinetic parameters.

Leininger JP, Minot C, Lorant F, Behar F.

J Phys Chem A. 2007 Apr 26;111(16):3082-90. Epub 2007 Mar 30.

PMID:
17394290
[PubMed]
16.

Pyrolysis of methyl tert-butyl ether (MTBE). 2. Theoretical study of decomposition pathways.

Zhang T, Zhang L, Wang J, Yuan T, Hong X, Qi F.

J Phys Chem A. 2008 Oct 23;112(42):10495-501. doi: 10.1021/jp8036268. Epub 2008 Sep 30.

PMID:
18823102
[PubMed - indexed for MEDLINE]
17.

Levoglucosan formation from crystalline cellulose: importance of a hydrogen bonding network in the reaction.

Hosoya T, Sakaki S.

ChemSusChem. 2013 Dec;6(12):2356-68. doi: 10.1002/cssc.201300338. Epub 2013 Nov 14.

PMID:
24243863
[PubMed - indexed for MEDLINE]
18.

The electronic nature of the 1,4-β-glycosidic bond and its chemical environment: DFT insights into cellulose chemistry.

Loerbroks C, Rinaldi R, Thiel W.

Chemistry. 2013 Nov 25;19(48):16282-94. doi: 10.1002/chem.201301366. Epub 2013 Oct 18.

PMID:
24136817
[PubMed - indexed for MEDLINE]
19.

Hydrogen bonds in galactopyranoside and glucopyranoside: a density functional theory study.

Mosapour Kotena Z, Behjatmanesh-Ardakani R, Hashim R, Manickam Achari V.

J Mol Model. 2013 Feb;19(2):589-99. doi: 10.1007/s00894-012-1576-z. Epub 2012 Sep 13.

PMID:
22972691
[PubMed - indexed for MEDLINE]
20.

Ab initio dynamics of cellulose pyrolysis: nascent decomposition pathways at 327 and 600 °C.

Agarwal V, Dauenhauer PJ, Huber GW, Auerbach SM.

J Am Chem Soc. 2012 Sep 12;134(36):14958-72. doi: 10.1021/ja305135u. Epub 2012 Aug 29.

PMID:
22889121
[PubMed - indexed for MEDLINE]
Format
Items per page
Sort by

Send to:

Choose Destination

Supplemental Content

Write to the Help Desk