Finding transition structures in extended systems: A strategy based on a combined quantum mechanics–empirical valence bond approach

2000 ◽  
Vol 112 (16) ◽  
pp. 6983-6996 ◽  
Author(s):  
Marek Sierka ◽  
Joachim Sauer
Keyword(s):  
Quantum Mechanics ◽  
Valence Bond ◽  
Extended Systems ◽  
Empirical Valence Bond ◽  
Transition Structures

From one-electron to correlated wave functions in extended systems: A valence-bond investigation

1989 ◽  
Vol 39 (7) ◽  
pp. 3274-3288 ◽  
Author(s):  
Marie-Bernadette Lepetit ◽  
Brahim Oujia ◽  
Jean-Paul Malrieu ◽  
Daniel Maynau
Keyword(s):  
Valence Bond ◽  
Wave Functions ◽  
Extended Systems

scholarly journals Uncovering the Role of Key Active Site Side Chains in Catalysis: An Extended Brønsted Relationship for Substrate Deprotonation Catalysed by Wild-Type and Variants of Triosephosphate Isomerase

2019 ◽  
Author(s):  
Yashraj S. Kulkarni ◽  
Tina L. Amyes ◽  
John Richard ◽  
Shina Caroline Lynn Kamerlin
Keyword(s):  
Active Site ◽  
Triosephosphate Isomerase ◽  
Valence Bond ◽  
Side Chains ◽  
Wild Type ◽  
Empirical Valence Bond

Manuscript and supporting information outlining an analysis of an extended Brønsted relationship obtained from empirical valence bond simulations of substrate deprotonation catalyzed by wild-type and mutant variants of triosephosphate isomerase.

scholarly journals Empirical Valence Bond Simulations Suggest a Direct Hydride Transfer Mechanism for Human Diamine Oxidase

ACS Omega ◽  
2018 ◽  
Vol 3 (4) ◽  
pp. 3665-3674 ◽  
Author(s):  
Aleksandra Maršavelski ◽  
Dušan Petrović ◽  
Paul Bauer ◽  
Robert Vianello ◽  
Shina Caroline Lynn Kamerlin
Keyword(s):  
Diamine Oxidase ◽  
Valence Bond ◽  
Hydride Transfer ◽  
Transfer Mechanism ◽  
Empirical Valence Bond ◽  
Human Diamine Oxidase

A Multistate Empirical Valence Bond Description of Protonatable Amino Acids†

2006 ◽  
Vol 110 (2) ◽  
pp. 631-639 ◽  
Author(s):  
C. Mark Maupin ◽  
Kim F. Wong ◽  
Alexander V. Soudackov ◽  
Sun Kim ◽  
Gregory A. Voth
Keyword(s):  
Amino Acids ◽  
Valence Bond ◽  
Empirical Valence Bond
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