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International Journal of Mass Spectrometry, ISSN 1387-3806, 06/2018, Volume 429, pp. 127 - 135
[Display omitted] •Reaction dynamics of a vibrational and rotational excited SN2 pre-reaction complex.•Vibrational excited simulation indicates an anharmonic... 
Vibrational excitation | Pre-reaction complex | Unimolecular dissociation | SN2 | K-mixing | Intramolecular rotational/vibrational energy redistribution | Rotational excitation
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 03/2012, Volume 116, Issue 12, pp. 3061 - 3080
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 04/2018, Volume 39, Issue 10, pp. 546 - 556
The quantum chemical topology method has been used to analyze the energetic profiles in the X– + CH3X → XCH3 + X–SN2 reactions, with X = F, Cl, Br, and I. The... 
SN2 | quantum chemical topology | interacting quantum atoms | relative energy gradient | Full Paper | Full Papers
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 06/2015, Volume 142, Issue 24, p. 244308
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 7/2016, Volume 18, Issue 29, pp. 19668 - 19675
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 03/2019, Volume 58, Issue 11, pp. 3417 - 3420
Controlling chemical reactions beyond thermally activated reaction schemes can open alternative reaction channels, and thus lead to new final products. Herein,... 
electronic excitation | ether cleavage | SN2 reaction | scanning tunneling microscopy | silicon surfaces | Substitution reactions | Organic chemistry | Scanning tunneling microscopy | Tetrahydrofuran | Electron transfer | Chemical reactions | Cleavage | Threshold voltage | Excitation | Short term memory | Configurations | Channels
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 05/2016, Volume 120, Issue 20, pp. 3740 - 3746
The SN2 reactions at N center, denoted as SN2@N, has been recognized to play a significant role in carcinogenesis, although they are less studied and less... 
DENSITY FUNCTIONALS | CHEMICAL-REACTIONS | SATURATED NITROGEN | MOLECULAR-DYNAMICS | PHASE | ANIONIC NUCLEOPHILES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | S(N)2 NUCLEOPHILIC-SUBSTITUTION | TRANSITION-STRUCTURE | NEUTRAL NITROGEN | SN2 REACTION
Journal Article
Chemistry Letters, ISSN 0366-7022, 12/2017, Volume 46, Issue 12, pp. 1718 - 1720
The oxa-Michael addition of Morita–Baylis–Hillman adducts and derivatives has been investigated for the first time to afford various types of polymeric and... 
S | Morita–Baylis–Hillman adduct | Oxa-Michael addition | 2′ reaction | ALCOHOLS | POLYMERS | Morita-Baylis-Hillman adduct | DEGRADATION | S(N)2' reaction | ALDEHYDES | CONTROLLED CATIONIC COPOLYMERIZATION | CHEMISTRY, MULTIDISCIPLINARY | VINYL ETHERS | ACRYLATES | Addition polymerization | Polymerization | Chemical reactions | Derivatives | Dehydration | Aldehydes | Michael reaction | Adducts
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 03/2014, Volume 35, Issue 6, pp. 445 - 450
The bimolecular nucleophilic substitution (SN2) reaction of CH3F + OH− in aqueous solution was investigated using a combined quantum mechanical and molecular... 
SN2 reaction | barrier height | nucleophile | quantum mechanical/molecular mechanics | reaction pathway | aqueous solution | potential mean force | 2 reaction | quantum mechanical | molecular mechanics | THERMOCHEMISTRY | AB-INITIO | MODEL S(N)2 REACTIONS | CHEMISTRY, MULTIDISCIPLINARY | AQUEOUS-SOLUTION | DENSITY | CH3X+F-X | METHANES | S(N)2 reaction | KINETICS | SIMULATIONS
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 02/2020, Volume 41, Issue 4, pp. 317 - 327
We have computationally studied the bimolecular nucleophilic substitution (SN2) reactions of MnNH2 (n−1) + CH3Cl (M+ = Li+, Na+, K+, and MgCl+; n = 0, 1) in... 
solvent effects | amide | Computational Mathematics | nucleophilic substitution | Chemistry(all) | ion-pair S2 | DFT calculations | activation strain model | ion‐pair SN2
Journal Article
Tetrahedron, ISSN 0040-4020, 09/2013, Volume 69, Issue 35, pp. 7243 - 7252
Dimedone derivatives are used as highly selective test reagents for the detection of biogenic sulfenic acids. DFT-calculations have been applied to elucidate... 
Reaction mechanism | DFT calculation | SN2 type reaction | Water-assisted reaction | 2 type reaction | S(N)2 type reaction | BOND ORDERS | CARBONIC-ANHYDRASE | ELECTRONIC POPULATION ANALYSIS | MOLECULAR-ORBITAL METHODS | CRYSTAL-STRUCTURE | CHEMISTRY, ORGANIC | IRON CENTER | NITRILE HYDRATASE | GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE | ELLMANS REAGENT | BASIS-SET | Sulfur
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 11/2019, Volume 151, Issue 18, p. 184110
Journal Article