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DFT mechanistic study on tandem sequential [4 + 2]/[3 + 2] addition reaction of cyclooctatetraene with functionalized acetylenes and nitrile imines

Journal of physical organic chemistry, 2019-10, Vol.32 (10), p.n/a

2019

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Computational studies on [4 + 2] / [3 + 2] tandem sequential cycloaddition reactions of functionalized acetylenes with cyclopentadiene and diazoalkane for the formation of norbornene pyrazolines

Journal of molecular modeling, 2019-06, Vol.25 (6), p.168-16, Article 168

2019

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Regio‐, stereo‐, and site‐selectivities of 1,3‐dipolar Cycloaddition reaction of benzonitrile oxide with unsymmetrically substituted norbornenes and norbornadienes: A computational study

Journal of physical organic chemistry, 2021-11, Vol.34 (11), p.n/a

2021

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1,3-Dipolar cycloaddition reaction of indoles with tosyl azide, subsequent dehydroaromatization and ring-opening cascade: a computational study

Theoretical chemistry accounts, 2020-08, Vol.139 (8), Article 138

2020

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Details of CO2 electrochemical reduction reaction (CO2ERR) on Mn–MoS2 monolayer: a DFT study

Theoretical chemistry accounts, 2023-07, Vol.142 (7)

2023

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Theoretical investigation of the regio-, enantio-, and stereo-selectivities of the (3 + 2) cycloaddition reactions of N-vinylindoles with nitrones and nitrile oxides

Theoretical chemistry accounts, 2021-11, Vol.140 (11), Article 145

2021

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The catalytic hydrogenolysis of compounds derived from guaiacol on the Cu (111) surface: mechanisms from DFT studies

Physical chemistry chemical physics : PCCP, 2023-02, Vol.25 (8), p.6247-6252

2023

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Computational exploration of the 1,3‐dipolar cycloaddition reaction of 7‐isopropylidenebenzonorbornadiene with nitrile oxide and cyclic nitrone derivatives

Journal of physical organic chemistry, 2021-05, Vol.34 (5), p.n/a

2021

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Site-, enantio- and stereo-selectivities of the 1,3-dipolar cycloaddition reactions of oxanorbornadiene with C,N-disubstituted nitrones and dimethyl nitrilimines: a DFT mechanistic study

Theoretical chemistry accounts, 2020, Vol.139 (1), Article 16

2020

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Investigating the site-, regio-, and stereo-selectivities of the reactions between organic azide and 7-heteronorbornadiene: a DFT mechanistic study

Journal of molecular modeling, 2021-09, Vol.27 (9), p.248-248, Article 248

2021

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A density functional theory study of the reactions of furans with substituted alkynes to form oxanorbornadienes and subsequent [4 + 2] and [2 + 2 + 2] addition reactions

Journal of physical organic chemistry, 2022-01, Vol.35 (1), p.n/a

2022

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Exploring the chemo-, regio-, and stereoselectivities of the (3 + 2) cycloaddition reaction of 5,5-dimethyl-3-methylene-2-pyrrolidinone with C,N-diarylnitrones and nitrile oxide derivatives: a DFT study

Journal of molecular modeling, 2021-10, Vol.27 (10), p.287-287, Article 287

2021

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Regio‐, enantio‐, peri‐, and stereo‐selectivities of the reactions of five‐membered cyclodiene derivatives with itaconic anhydride toward the formation of norbornene lactones

Journal of physical organic chemistry, 2021-02, Vol.34 (2), p.n/a

2021

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DFT studies of the effect of sulfur impurities on the structural, electronic and magnetic properties of iron (100)

Theoretical chemistry accounts, 2023-02, Vol.142 (2), Article 14

2023

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Mechanistic study of the tandem intramolecular (4 + 2)/intermolecular (3 + 2) cycloaddition reactions for the formation of polyaza‐ and polyisoxazolidine‐steroids

Journal of heterocyclic chemistry, 2020-04, Vol.57 (4), p.1748-1758

2020

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Computational study on the mechanism of the reaction of benzenesulfonyl azides with oxabicyclic alkenes

Journal of molecular modeling, 2020-11, Vol.26 (11), p.314-314, Article 314

2020

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DFT mechanistic studies on the regio-, stereo-, and enantio-selectivity of 1,3 dipolar cycloadditions of quinolinium imides with olefins, maleimides, and benzynes for the synthesis of fused N,N′-heterocycles

Journal of molecular modeling, 2020-01, Vol.26 (2), p.36-36, Article 36

2020

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A DFT investigation of the mechanisms of CO2 and CO methanation on Fe (111)

Materials for renewable and sustainable energy, 2020-03, Vol.9 (1), p.1-7, Article 4

2020

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C-H versus C-O Addition: A DFT Study of the Catalytic Cleavage of the β-O-4 Ether Linkage in Lignin by Iridium and Cobalt Pincer Complexes

Catalysts, 2023-04, Vol.13 (4), p.757

2023

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A DFT study of the oxygen reduction reaction mechanism on be doped graphene

Chemical papers, 2022-07, Vol.76 (7), p.4471-4480

2022

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Ab initio investigation of O2 adsorption on Ca-doped LaMnO3 cathodes in solid oxide fuel cells

Physical chemistry chemical physics : PCCP, 2018, Vol.2 (45), p.28685-28698

2018

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Density functional theory studies on the generation of trimethylenemethanes from the ring opening of dialkoxymethylenecyclopropanes and methylenecyclopropanethioacetals and follow-up reactions

Journal of molecular modeling, 2018-01, Vol.24 (1), p.24-17, Article 24

2018

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[3 + 2] versus [2 + 2] Addition: A Density Functional Theory Study on the Mechanistic Aspects of Transition Metal-Assisted Formation of 1,2-Dinitrosoalkanes

Journal of chemistry, 2016-01, Vol.2016, p.1-10

2016

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A DFT Mechanistic Study on Base-Catalyzed Cleavage of the β -O-4 Ether Linkage in Lignin: Implications for Selective Lignin Depolymerization

Frontiers in chemistry, 2022-02, Vol.10, p.793759-793759

2022

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A DFT Mechanistic Study of the Regio-, Chemo-, and Stereo- Selectivities of the (3 + 2) Cycloaddition of Diarylnitrone Derivatives with 1-(4-Nitrophenyl)-5H-Pyrrolin-2-One

Journal of chemistry, 2023, Vol.2023, p.1-8

2023

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DFT mechanistic study on tandem sequential [4 + 2]/[3 + 2] addition reaction of cyclooctatetraene with functionalized acetylenes and nitrile imines

Computational studies on [4 + 2] / [3 + 2] tandem sequential cycloaddition reactions of functionalized acetylenes with cyclopentadiene and diazoalkane for the formation of norbornene pyrazolines

Regio‐, stereo‐, and site‐selectivities of 1,3‐dipolar Cycloaddition reaction of benzonitrile oxide with unsymmetrically substituted norbornenes and norbornadienes: A computational study

1,3-Dipolar cycloaddition reaction of indoles with tosyl azide, subsequent dehydroaromatization and ring-opening cascade: a computational study

Details of CO2 electrochemical reduction reaction (CO2ERR) on Mn–MoS2 monolayer: a DFT study

Theoretical investigation of the regio-, enantio-, and stereo-selectivities of the (3 + 2) cycloaddition reactions of N-vinylindoles with nitrones and nitrile oxides

The catalytic hydrogenolysis of compounds derived from guaiacol on the Cu (111) surface: mechanisms from DFT studies

Computational exploration of the 1,3‐dipolar cycloaddition reaction of 7‐isopropylidenebenzonorbornadiene with nitrile oxide and cyclic nitrone derivatives

Site-, enantio- and stereo-selectivities of the 1,3-dipolar cycloaddition reactions of oxanorbornadiene with C,N-disubstituted nitrones and dimethyl nitrilimines: a DFT mechanistic study

Investigating the site-, regio-, and stereo-selectivities of the reactions between organic azide and 7-heteronorbornadiene: a DFT mechanistic study

A density functional theory study of the reactions of furans with substituted alkynes to form oxanorbornadienes and subsequent [4 + 2] and [2 + 2 + 2] addition reactions

Exploring the chemo-, regio-, and stereoselectivities of the (3 + 2) cycloaddition reaction of 5,5-dimethyl-3-methylene-2-pyrrolidinone with C,N-diarylnitrones and nitrile oxide derivatives: a DFT study

Regio‐, enantio‐, peri‐, and stereo‐selectivities of the reactions of five‐membered cyclodiene derivatives with itaconic anhydride toward the formation of norbornene lactones

DFT studies of the effect of sulfur impurities on the structural, electronic and magnetic properties of iron (100)

Mechanistic study of the tandem intramolecular (4 + 2)/intermolecular (3 + 2) cycloaddition reactions for the formation of polyaza‐ and polyisoxazolidine‐steroids

Computational study on the mechanism of the reaction of benzenesulfonyl azides with oxabicyclic alkenes

DFT mechanistic studies on the regio-, stereo-, and enantio-selectivity of 1,3 dipolar cycloadditions of quinolinium imides with olefins, maleimides, and benzynes for the synthesis of fused N,N′-heterocycles

A DFT investigation of the mechanisms of CO2 and CO methanation on Fe (111)

C-H versus C-O Addition: A DFT Study of the Catalytic Cleavage of the β-O-4 Ether Linkage in Lignin by Iridium and Cobalt Pincer Complexes

A DFT study of the oxygen reduction reaction mechanism on be doped graphene

Ab initio investigation of O2 adsorption on Ca-doped LaMnO3 cathodes in solid oxide fuel cells

Density functional theory studies on the generation of trimethylenemethanes from the ring opening of dialkoxymethylenecyclopropanes and methylenecyclopropanethioacetals and follow-up reactions

[3 + 2] versus [2 + 2] Addition: A Density Functional Theory Study on the Mechanistic Aspects of Transition Metal-Assisted Formation of 1,2-Dinitrosoalkanes

A DFT Mechanistic Study on Base-Catalyzed Cleavage of the β -O-4 Ether Linkage in Lignin: Implications for Selective Lignin Depolymerization

A DFT Mechanistic Study of the Regio-, Chemo-, and Stereo- Selectivities of the (3 + 2) Cycloaddition of Diarylnitrone Derivatives with 1-(4-Nitrophenyl)-5H-Pyrrolin-2-One

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