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Can reactions follow non-traditional second-order saddle pathways avoiding transition states?

Physical chemistry chemical physics : PCCP, 2019-06, Vol.21 (24), p.12837-12842

2019

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Inelastic scattering of formaldehyde on Au(111) surface

The Journal of chemical physics, 2024-01, Vol.160 (1)

2024

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Influence of second-order saddles on reaction mechanisms

Faraday discussions, 2022-10, Vol.238, p.183-23

2022

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Dynamics of a gas-phase SNAr reaction: non-concerted mechanism despite the Meisenheimer complex being a transition state

Physical chemistry chemical physics : PCCP, 2020-12, Vol.22 (45), p.26562-26567

2020

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E−Z Isomerization in Guanidine: Second‐order Saddle Dynamics, Non‐statisticality, and Time‐frequency Analysis

Chemphyschem, 2023-01, Vol.24 (2), p.e202200640-n/a

2023

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Theoretical and Computational Studies of Non-RRKM Unimolecular Dynamics

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-03, Vol.113 (11), p.2236-2253

2009

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Theoretical investigation of the isomerization pathways of diazenes: torsion vs. inversion

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (28), p.15678-15685

2019

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Artificial neural networks and their utility in fitting potential energy curves and surfaces and related problems

Journal of chemical sciences (Bangalore, India), 2023-06, Vol.135 (2), Article 22

2023

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Palladium-catalyzed selective C-C bond cleavage and stereoselective alkenylation between cyclopropanol and 1,3-diyne: one-step synthesis of diverse conjugated enynes

Chemical science (Cambridge), 2022-03, Vol.13 (9), p.2692-27

2022

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Coordination and Stabilization of a Lithium Ion with a Silylene

Chemistry : a European journal, 2023-03, Vol.29 (15), p.e202203528-n/a

2023

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[2+4] Cycloaddition Product of an Amidinate Substituted Dialumene with Toluene

Chemistry : a European journal, 2023-07, Vol.29 (41), p.e202300546-n/a

2023

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Synthesis and computational aspects of Al()-Al() and Ga()-Ga() dihalides based on an amidinate scaffold

Dalton transactions : an international journal of inorganic chemistry, 2022-03, Vol.51 (12), p.4898-492

2022

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Butterfly wing type new push-pull A-π-D-π-A organic fluorophore: synthesis, photophysical, DFT and nonlinear optical property studies

New journal of chemistry, 2023-10, Vol.47 (38), p.17951-17962

2023

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Transition between []- and []-stereoisomers without bond breaking

Physical chemistry chemical physics : PCCP, 2020-07, Vol.22 (26), p.14983-14991

2020

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Second-order Saddle Dynamics in Isomerization Reaction

Regular & chaotic dynamics, 2021-03, Vol.26 (2), p.119-130

2021

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The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

Computer physics communications, 2014-03, Vol.185 (3), p.1074-1080

2014

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Classical trajectory simulations of post-transition state dynamics

International reviews in physical chemistry, 2008-07, Vol.27 (3), p.361-403

2008

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Mechanisms and dynamics of protonation and lithiation of ferrocene

Physical chemistry chemical physics : PCCP, 2015-09, Vol.17 (34), p.22204-22209

2015

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Stereomutation in Tetracoordinate Centers via Stabilization of Planar Tetracoordinated Systems

Atoms, 2021-12, Vol.9 (4), p.79

2021

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Machine Learning in Chemical Dynamics

Resonance, 2020, Vol.25 (1), p.59-75

2020

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Time-Dependent Density Functional Theoretical Investigation of Photoinduced Excited-State Intramolecular Dual Proton Transfer in Diformyl Dipyrromethanes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-12, Vol.120 (50), p.9894-9906

2016

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A Direct Dynamics Trajectory Study of F- + CH3OOH Reactive Collisions Reveals a Major Non-IRC Reaction Path

Journal of the American Chemical Society, 2007-08, Vol.129 (32), p.9976-9985

2007

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Computational Studies of Nucleophilic Substitution at Nitrogen Center: Reactions of NH 2 Cl with HO - , CH 3 O - and C 2 H 5 O

Chemphyschem, 2024-10, p.e202400365

2024

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Can reactions follow non-traditional second-order saddle pathways avoiding transition states?

Inelastic scattering of formaldehyde on Au(111) surface

Influence of second-order saddles on reaction mechanisms

Dynamics of a gas-phase SNAr reaction: non-concerted mechanism despite the Meisenheimer complex being a transition state

E−Z Isomerization in Guanidine: Second‐order Saddle Dynamics, Non‐statisticality, and Time‐frequency Analysis

Theoretical and Computational Studies of Non-RRKM Unimolecular Dynamics

Theoretical investigation of the isomerization pathways of diazenes: torsion vs. inversion

Artificial neural networks and their utility in fitting potential energy curves and surfaces and related problems

Palladium-catalyzed selective C-C bond cleavage and stereoselective alkenylation between cyclopropanol and 1,3-diyne: one-step synthesis of diverse conjugated enynes

Coordination and Stabilization of a Lithium Ion with a Silylene

[2+4] Cycloaddition Product of an Amidinate Substituted Dialumene with Toluene

Synthesis and computational aspects of Al()-Al() and Ga()-Ga() dihalides based on an amidinate scaffold

Butterfly wing type new push-pull A-π-D-π-A organic fluorophore: synthesis, photophysical, DFT and nonlinear optical property studies

Transition between []- and []-stereoisomers without bond breaking

Second-order Saddle Dynamics in Isomerization Reaction

The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

Classical trajectory simulations of post-transition state dynamics

Mechanisms and dynamics of protonation and lithiation of ferrocene

Stereomutation in Tetracoordinate Centers via Stabilization of Planar Tetracoordinated Systems

Machine Learning in Chemical Dynamics

Time-Dependent Density Functional Theoretical Investigation of Photoinduced Excited-State Intramolecular Dual Proton Transfer in Diformyl Dipyrromethanes

The reaction step: general discussion

A Direct Dynamics Trajectory Study of F- + CH3OOH Reactive Collisions Reveals a Major Non-IRC Reaction Path

Impact of Lindemann and related theories: general discussion

Computational Studies of Nucleophilic Substitution at Nitrogen Center: Reactions of NH 2 Cl with HO - , CH 3 O - and C 2 H 5 O

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