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在“Elsevier电子期刊”中，命中：209条，耗时：0.0649381 秒

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1.Catalysts screening, optimization and mechanism studies of dimethylhexane-1,6-dicarbamate synthesis from 1,6-hexanediamine and dimethyl carbonate over Mn(OAc)₂ catalyst

作者：Liyan Zhao^a ; ^b ; Peng He^a ; Liguo Wang^a ; Muhammad Ammar^a ; ^b ; Yan Cao^a ; ^{ycao@ipe.ac.cn} ; Huiquan Li^a

关键词：DFT ; Density Functional Theory ; DMC ; dimethyl carbonate ; DNP ; doubled numerical basis set with a set of polarization functions ; FID ; flame ionization detector ; GC&ndash ; MS ; gas chromatography&ndash ; mass spectrometry ; HDA ; 1 ; 6-hexanediamine ; HDC ; dimethylhexane-1 ; 6-dicarbamate ; HDI ; hexamethylene diisocyanate ; IRC ; intrinsic reaction coordinate ; GGA ; generalized gradient approximation ; LST/QST ; linear synchronous transit and quadratic synchronous transit ; MBPs ; N-methylated by-products ; OEM ; orig

刊名：Catalysis Today

出版年：2017

2.The quadrapolar character of the Markovnikov reaction transition state

作者：Stefan Franzen^a ; ^{franzen@ncsu.edu" class="auth_mail" title="E-mail the corresponding author} ; Kristin H. Cochran^a ; James Weng^a ; Libero Bartolotti^b ; Bernard Delley^c

关键词：Nudged elastic band ; Intrinsic reaction coordinate ; Transition state ; Fukui function ; Softness ; Regioselectivity

刊名：Chemical Physics

出版年：2016

3.Computational and mechanistic studies of the acylation of cyclopropanes

作者：Gé ; rard Audran ; Paul Bré ; mond ; Sylvain R.A. Marque ; Didier Siri ; Maurice Santelli

关键词：Cyclopropanes ; Acylation ; Acetylated cyclopropanes ; Transition state ; Intrinsic reaction coordinate (IRC) calculations

刊名：Tetrahedron Letters

出版年：2016

4.Diazomethane addition to sumanene as a subfullerene structure: A theoretical mechanistic study

作者：Adel Reisi-Vanani ; ^{areisi@kashanu.ac.ir" class="auth_mail" title="E-mail the corresponding author} ; Somayeh Bahramian

关键词：Density functional theory (DFT) ; 1 ; 3-Dipolar cycloaddition ; Transition state ; Intrinsic reaction coordinate ; Sumanene ; Diazomethane

刊名：Computational and Theoretical Chemistry

出版年：2016

5.Generating H₂ from a H₂O molecule by catalysis using a small Al₆Cu cluster

作者：Kang-Ning Li ; Chuan-Lu Yang ; ^{ycl@ldu.edu.cn" class="auth_mail" title="E-mail the corresponding author} ; Yan-Xiao Han ; Mei-Shan Wang ; Xiao-Guang Ma ; Li-Zhi Wang

关键词：H2 generation ; H2O molecule ; Al6Cu cluster ; Catalysis

刊名：Energy

出版年：2016

6.Specific solvent effect on lumazine photophysics: A combined fluorescence and intrinsic reaction coordinate analysis

作者：N. Shaemningwar Moyon ; Pynsakhiat Miki Gashnga ; Smritakshi Phukan ; Sivaprasad Mitra

关键词：Lumazine ; Fluorescence ; Hydrogen bonding ; DFT calculations ; Charge redistribution ; Intrinsic reaction coordinate analysis

刊名：Chemical Physics

出版年：2013

7.Computational studies of silanediimine rings

作者：Robert Damrauer ^{robert.damrauer@ucdenver.edu" class="auth_mail" title="E-mail the corresponding author}

关键词：Silanediimines ; Carbodiimides ; Computational chemistry ; Optical resolution ; Organometallic

刊名：Polyhedron

出版年：2015

8.Polarizability, hardness and electrophilicity as global descriptors for intramolecular proton transfer reaction path

作者：Sankarlal Ash^a ; Hasibul Beg^a ; Prativa Mazumdar^a ; Guillermo Salgado-Morá ; n^b ; Ajay Misra^a ; ^{ajaymsr@yahoo.co.in" class="auth_mail}

关键词：DFT ; Proton transfer ; Polarizability ; Chemical hardness ; Chemical potential ; Electrophilicity index

刊名：Computational and Theoretical Chemistry

出版年：1 March, 2014

9.A computational perspective on mechanism and kinetics of the reactions of CF₃C(O)OCH₂CF₃ with OH radicals and Cl atoms at 298 K

作者：Nand Kishor Gour^a ; Ramesh Chandra Deka^b ; Hari Ji Singh^a ; Bhupesh Kumar Mishra^b ; ^{bhupesh@tezu.ernet.in" class="auth_mail}

关键词：H-abstraction ; Fluoroesters ; Potential energy surface ; Canonical transition state theory ; Boltzmann distribution

刊名：Journal of Fluorine Chemistry

出版年：April, 2014

10.Theoretical study of OH-breaking reactions in Na(H₂O)_n clusters

作者：Kenro Hashimoto ; ^{hashimoto-kenro@tmu.ac.jp} ; Satoshi Ugajin ; Shiori Yoshida ; Ryotaro Tazawa ; Asami Sato

关键词：Na-water clusters ; H-loss ; Transition state ; Reaction path ; Fragmentation ; Hydrated electron ; Electron&ndash ; hydrogen bond

刊名：Chemical Physics

出版年：2013

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