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Volume 108, 2010 - Issue 14

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Geometry optimization in the presence of external forces: a theoretical model for enforced structural changes in molecules

Krzysztof Wolinski Parallel Quantum Solutions, 2013 Green Acres Road, Suite A, Fayetteville, Arkansas 72703, USA; Department of Chemistry, Maria Curie-Sklodowska University, pl. Maria Curie-Sklodowska 3, 20-031 Lublin, PolandCorrespondence[email protected]

Jon Baker Parallel Quantum Solutions, 2013 Green Acres Road, Suite A, Fayetteville, Arkansas 72703, USA

Pages 1845-1856 | Received 05 Feb 2010, Accepted 30 Apr 2010, Published online: 21 Jul 2010

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https://doi.org/10.1080/00268976.2010.492795

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Alexandra Stan-Bernhardt, Liubov Glinkina, Andreas Hulm & Christian Ochsenfeld. (2024) Exploring Chemical Space Using Ab Initio Hyperreactor Dynamics . ACS Central Science 10:2, pages 302-314.
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Sara Gómez, Santiago Gómez, Natalia Rojas-Valencia, José G. Hernández, Karen J. Ardila-Fierro, Tatiana Gómez, Carlos Cárdenas, Cacier Hadad, Chiara Cappelli & Albeiro Restrepo. (2024) Interactions and reactivity in crystalline intermediates of mechanochemical cyclorhodation reactions. Physical Chemistry Chemical Physics 26:3, pages 2228-2241.
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Agnieszka Brzyska, Paweł Korycki & Krzysztof Woliński. (2022) The carbohydrate glycosylphosphatidylinositol anchor chain under mechanical stress. Carbohydrate Research 522, pages 108702.
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Agnieszka Brzyska, Tomasz Panczyk & Krzysztof Wolinski. (2022) From Cyclo[18]carbon to the Novel Nanostructures—Theoretical Predictions. International Journal of Molecular Sciences 23:21, pages 12960.
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Agnieszka Brzyska & Krzysztof Wolinski. (2022) Search for transition states with external forces. Journal of Computational Chemistry 43:9, pages 598-610.
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Patrycja Wojton, Pawel Wolski, Krzysztof Wolinski & Tomasz Panczyk. (2021) Protonation of Cytosine-Rich Telomeric DNA Fragments by Carboxylated Carbon Nanotubes: Insights from Computational Studies. The Journal of Physical Chemistry B 125:21, pages 5526-5536.
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Maximilian Scheurer, Andreas Dreuw, Martin Head-Gordon & Tim Stauch. (2020) The rupture mechanism of rubredoxin is more complex than previously thought. Chemical Science 11:23, pages 6036-6044.
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Agnieszka Brzyska & Krzysztof Woliński. (2020) Driving proton transfer reactions in the 2-methylfuran ring with external forces. New Journal of Chemistry 44:21, pages 8784-8795.
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Wolfgang Quapp & Josep Maria Bofill. (2019) Comment on “Exploring Potential Energy Surface with External Forces”. Journal of Chemical Theory and Computation 16:1, pages 811-815.
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Agnieszka Brzyska & Krzysztof Woliński. (2019) Isomerization and Decomposition of 2-Methylfuran with External Forces. Journal of Chemical Information and Modeling 59:8, pages 3454-3463.
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Krzysztof Wolinski. (2018) Exploring Potential Energy Surface with External Forces. Journal of Chemical Theory and Computation 14:12, pages 6306-6316.
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Wolfgang Quapp, Josep Maria Bofill & Jordi Ribas‐Ariño. (2018) Toward a theory of mechanochemistry: Simple models from the very beginnings. International Journal of Quantum Chemistry 118:23.
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Krzysztof Wolinski & Agnieszka Brzyska. (2018) Theoretical studies of the pyranose ring under mechanical stress. Carbohydrate Research 470, pages 64-72.
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Heather J. Kulik. 2018. Reviews in Computational Chemistry, Volume 31. Reviews in Computational Chemistry, Volume 31 265 311 .

A. Brzyska, W. Płaziński & K. Woliński. (2018) Force-induced structural changes in non-sulfated carrageenan based oligosaccharides – a theoretical study. Soft Matter 14:30, pages 6264-6277.
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Tim Stauch & Andreas Dreuw. (2016) Advances in Quantum Mechanochemistry: Electronic Structure Methods and Force Analysis. Chemical Reviews 116:22, pages 14137-14180.
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Tim Stauch, Benjamin Günther & Andreas Dreuw. (2016) Can Strained Hydrocarbons Be “Forced” To Be Stable?. The Journal of Physical Chemistry A 120:36, pages 7198-7204.
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Michael F. Pill, Katharina Holz, Nils Preußke, Florian Berger, Hauke Clausen‐Schaumann, Ulrich Lüning & Martin K. Beyer. (2016) Mechanochemical Cycloreversion of Cyclobutane Observed at the Single Molecule Level. Chemistry – A European Journal 22:34, pages 12034-12039.
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Michael F. Pill, Alfred Kersch, Hauke Clausen-Schaumann & Martin K. Beyer. (2016) Force dependence of the infrared spectra of polypropylene calculated with density functional theory. Polymer Degradation and Stability 128, pages 294-299.
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Justyna Cybulska, Agnieszka Brzyska, Artur Zdunek & Krzysztof Woliński. (2014) Simulation of Force Spectroscopy Experiments on Galacturonic Acid Oligomers. PLoS ONE 9:9, pages e107896.
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Hans S. Smalø, Vladimir V. Rybkin, Wim Klopper, Trygve Helgaker & Einar Uggerud. (2014) Mechanochemistry: The Effect of Dynamics. The Journal of Physical Chemistry A 118:36, pages 7683-7694.
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Tomasz Janowski. (2014) Near Equivalence of Intrinsic Atomic Orbitals and Quasiatomic Orbitals. Journal of Chemical Theory and Computation 10:8, pages 3085-3091.
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Felipe Zapata, Miguel Ángel Fernández-González, Daniel Rivero, Ángel Álvarez, Marco Marazzi & Luis Manuel Frutos. (2014) Toward an Optomechanical Control of Photoswitches by Tuning Their Spectroscopical Properties: Structural and Dynamical Insights into Azobenzene. Journal of Chemical Theory and Computation 10:1, pages 312-323.
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A. Brzyska & K. Woliński. (2014) Enforced conformational changes in the structural units of glycosaminoglycan (non-sulfated heparin-based oligosaccharides). RSC Adv. 4:69, pages 36640-36648.
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Katsuhiko Ariga, Taizo Mori & Jonathan P. Hill. (2011) Mechanical Control of Nanomaterials and Nanosystems. Advanced Materials 24:2, pages 158-176.
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Jon Baker, Tomasz Janowski, Krzysztof Wolinski & Peter Pulay. (2011) Recent developments in the PQS program. WIREs Computational Molecular Science 2:1, pages 63-72.
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Jon Baker & Krzysztof Wolinski. (2010) Kinetically stable high-energy isomers of C14H12 and C12H10N2 derived from cis-stilbene and cis-azobenzene. Journal of Molecular Modeling 17:6, pages 1335-1342.
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Geometry optimization in the presence of external forces: a theoretical model for enforced structural changes in molecules

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Geometry optimization in the presence of external forces: a theoretical model for enforced structural changes in molecules

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