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Planar Homotropenylium Cation:A Transition State with Reversed Aromaticity

• Authors : Gibson, Christopher M.; Havenith, Remco W. A.; Fowler, Patrick W.

Subjects: RING CURRENTS; ELECTRONIC-STRUCTURE; MAGNETIC-PROPERTIES

• Source: Gibson , C M , Havenith , R W A , Fowler , P W & Jenneskens , L W 2015 , ' Planar Homotropenylium Cation : A Transition State with

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A Quantum Version of Wigner's Transition State Theory

• Authors : Schubert, R.; Waalkens, H.; Wiggins, S.

Subjects: PHASE-SPACE

• Source: Schubert , R , Waalkens , H & Wiggins , S 2009 , ' A Quantum Version of Wigner's Transition State Theory ' , Few-Body systems , vol. 45 ,

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Efficient Computation of Transition State Resonances and Reaction Rates from a Quantum Normal Form

• Authors : Schubert, Roman; Waalkens, Holger; Wiggins, Stephen

• Source: Schubert , R , Waalkens , H & Wiggins , S 2006 , ' Efficient Computation of Transition State Resonances and Reaction Rates from a Quantum

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A formula to compute the microcanonical volume of reactive initial conditions in transition state theory

• Authors : Waalkens, H.; Burbanks, A.; Wiggins, S.

• Source: Waalkens , H , Burbanks , A & Wiggins , S 2005 , ' A formula to compute the microcanonical volume of reactive initial conditions in transition

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Reassessment of acarbose as a transition state analogue inhibitor of cyclodextrin glycosyltransferase

• Authors : Mosi, Renee; Sham, Howard; Uitdehaag, Joost C.M.

Subjects: BACILLUS-CIRCULANS STRAIN-251; AGROBACTERIUM BETA-GLUCOSIDASE; DIABETES-MELLITUS

• Source: Mosi , R , Sham , H , Uitdehaag , J C M , Ruiterkamp , R , Dijkstra , B W & Withers , S G 1998 , ' Reassessment of acarbose as a transition

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Phase space structures causing the reaction rate decrease in the collinear hydrogen exchange reaction

• Authors : Krajnak, Vladimir; Waalkens, Holger

Subjects: Hydrogen exchange; Invariant manifolds; Phase space structures

• Source: Krajnak , V & Waalkens , H 2020 , ' Phase space structures causing the reaction rate decrease in the collinear hydrogen exchange reaction ' , Journal of Mathematical Chemistry , vol. 58 , no. 1 , pp.

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Computational Design of Enantiocomplementary Epoxide Hydrolases for Asymmetric Synthesis of Aliphatic and Aromatic Diols

• Authors : Arabnejad, Hesam; Bombino, Elvira; Colpa, Dana I.

Subjects: computational design; enantioselectivity; epoxide hydrolase

• Source: Arabnejad , H , Bombino , E , Colpa , D I , Jekel , P A , Trajkovic , M , Wijma , H J & Janssen , D B 2020 , ' Computational Design of Enantiocomplementary Epoxide Hydrolases for Asymmetric Synthesis

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The phase space geometry underlying roaming reaction dynamics

• Authors : Krajňák, Vladimír; Waalkens, Holger

Subjects: Reaction dynamics; Roaming; Transition state theory

• Source: Krajňák , V & Waalkens , H 2018 , ' The phase space geometry underlying roaming reaction dynamics ' , Journal of Mathematical Chemistry , vol. 56 , no. 8 , pp. 2341-2378 .

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Geometrical Models of the Phase Space Structures Governing Reaction Dynamics

• Authors : Waalkens, H.; Wiggins, S.

Subjects: high dimensional Hamiltonian dynamics; phase space structure and geometry; normally hyperbolic invariant manifold

• Source: Waalkens , H & Wiggins , S 2010 , ' Geometrical Models of the Phase Space Structures Governing Reaction Dynamics ' , Regular & chaotic dynamics , vol. 15 , no. 1 , pp. 1-39 .

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Microcanonical rates, gap times, and phase space dividing surfaces

• Authors : Ezra, Gregory S.; Waalkens, Holger; Wiggins, Stephen

Subjects: TRANSITION-STATE THEORY; VIBRATIONAL-ENERGY FLOW; S(N)2 NUCLEOPHILIC-SUBSTITUTION

• Source: Ezra , G S , Waalkens , H & Wiggins , S 2009 , ' Microcanonical rates, gap times, and phase space dividing surfaces ' , Journal of Chemical Physics , vol. 130 , no. 16 , 164118 .

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