Advanced search
Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 107, 2009 - Issue 22
Submit an article Journal homepage
377
Views
76
CrossRef citations to date
0
Altmetric
Research Articles

Theoretical predictions of 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 2403-2417 | Received 07 Jul 2009, Accepted 30 Aug 2009, Published online: 30 Oct 2009

Citations (76)

Keep up to date with the latest research on this topic with citation updates for this article.

Subscribe to citation updates

Read on this site (1)

Krzysztof Wolinski & Jon Baker. (2010) Geometry optimization in the presence of external forces: a theoretical model for enforced structural changes in molecules. Molecular Physics 108:14, pages 1845-1856.
Read now

Articles from other publishers (75)

Henry Wang, Sanna Benter, Wilke Dononelli & Tim Neudecker. (2024) JEDI: A versatile code for strain analysis of molecular and periodic systems under deformation. The Journal of Chemical Physics 160:15.
Crossref
Felix Zeller, Chieh‐Min Hsieh, Wilke Dononelli & Tim Neudecker. (2024) Computational high‐pressure chemistry: Ab initio simulations of atoms, molecules, and extended materials in the gigapascal regime. WIREs Computational Molecular Science 14:2.
Crossref
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.
Crossref
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.
Crossref
Tarek Scheele & Tim Neudecker. (2023) Using oriented external electric fields to manipulate rupture forces of mechanophores. Physical Chemistry Chemical Physics 25:41, pages 28070-28077.
Crossref
Alejandro Jodra, Cristina García-Iriepa & Luis Manuel Frutos. (2023) An Algorithm Predicting the Optimal Mechanical Response of Electronic Energy Difference. Journal of Chemical Theory and Computation 19:18, pages 6392-6401.
Crossref
Brenden W. Hamilton & Alejandro Strachan. (2023) Many-body mechanochemistry: Intramolecular strain in condensed matter chemistry. Physical Review Materials 7:7.
Crossref
Nicholas Hopper, François Sidoroff, Resham Rana, Robert Bavisotto, Juliette Cayer-Barrioz, Denis Mazuyer & Wilfred T. Tysoe. (2023) Exploring mechanochemical reactions at the nanoscale: theory versus experiment . Physical Chemistry Chemical Physics 25:23, pages 15855-15861.
Crossref
Zi-Yang Qiu, Xiang Zhao & Jing-Shuang Dang. (2023) Bowl-shaped carbon skeletons under tensile stress: quantum mechanochemistry of corannulene. New Journal of Chemistry 47:13, pages 6050-6053.
Crossref
Manuel Cardosa-Gutierrez, Guillaume De Bo, Anne-Sophie Duwez & Francoise Remacle. (2023) Bond breaking of furan–maleimide adducts via a diradical sequential mechanism under an external mechanical force . Chemical Science 14:5, pages 1263-1271.
Crossref
Martina Nucci, Alejandro Jodra & Luis Manuel Frutos. 2023. Theoretical and Computational Photochemistry. Theoretical and Computational Photochemistry 447 471 .
Agnieszka Brzyska, Paweł Korycki & Krzysztof Woliński. (2022) The carbohydrate glycosylphosphatidylinositol anchor chain under mechanical stress. Carbohydrate Research 522, pages 108702.
Crossref
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.
Crossref
Samaneh Khodayeki, Wafa Maftuhin & Michael Walter. (2022) Force Dependent Barriers from Analytic Potentials within Elastic Environments. ChemPhysChem 23:19.
Crossref
Resham Rana, Germaine Djuidje Kenmoe, François Sidoroff, Robert Bavisotto, Nicholas Hopper & Wilfred T. Tysoe. (2022) Anisotropy of Shear-Induced Mechanochemical Reaction Rates of Surface Adsorbates; Implications for Theoretical Models. The Journal of Physical Chemistry C 126:28, pages 11585-11593.
Crossref
Tom Bettens & Frank De Proft. 2022. Conceptual Density Functional Theory. Conceptual Density Functional Theory 245 262 .
Agnieszka Brzyska & Krzysztof Wolinski. (2022) Search for transition states with external forces. Journal of Computational Chemistry 43:9, pages 598-610.
Crossref
Danjo De Chavez & Jun-ya Hasegawa. (2021) OpenMechanochem: A Python module for mechanochemical simulations. SoftwareX 16, pages 100879.
Crossref
Sourabh Kumar, Felix Zeller & Tim Stauch. (2021) A Two-Step Baromechanical Cycle for Repeated Activation and Deactivation of Mechanophores. The Journal of Physical Chemistry Letters 12:39, pages 9470-9474.
Crossref
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.
Crossref
Tom Bettens, Marvin Hoffmann, Mercedes Alonso, Paul Geerlings, Andreas Dreuw & Frank De Proft. (2021) Mechanochemically Triggered Topology Changes in Expanded Porphyrins. Chemistry – A European Journal 27:10, pages 3397-3406.
Crossref
Sourabh Kumar & Tim Stauch. (2021) The activation efficiency of mechanophores can be modulated by adjacent polymer composition. RSC Advances 11:13, pages 7391-7396.
Crossref
Josep Maria Bofill, Rosendo Valero, Jordi Ribas-Ariño & Wolfgang Quapp. (2021) Barnes Update Applied in the Gauss–Newton Method: An Improved Algorithm to Locate Bond Breaking Points. Journal of Chemical Theory and Computation 17:2, pages 996-1007.
Crossref
Tim Stauch. (2020) Quantum chemical modeling of molecules under pressure. International Journal of Quantum Chemistry 121:3.
Crossref
Danjo De Chavez, Hirokazu Kobayashi, Atsushi Fukuoka & Jun-ya Hasegawa. (2020) On the Electronic Structure Origin of Mechanochemically Induced Selectivity in Acid-Catalyzed Chitin Hydrolysis. The Journal of Physical Chemistry A 125:1, pages 187-197.
Crossref
Lennart J. Mier, Gheorghe Adam, Sourabh Kumar & Tim Stauch. (2020) The Mechanism of Flex‐Activation in Mechanophores Revealed By Quantum Chemistry. ChemPhysChem 21:21, pages 2402-2406.
Crossref
Isabel M. Klein, Corey C. Husic, Dávid P. Kovács, Nicolas J. Choquette & Maxwell J. Robb. (2020) Validation of the CoGEF Method as a Predictive Tool for Polymer Mechanochemistry. Journal of the American Chemical Society 142:38, pages 16364-16381.
Crossref
Agnieszka Brzyska & Krzysztof Woliński. (2020) Simulation of the conformational flexibility of the mycodextran under external forces. Biopolymers 111:8.
Crossref
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.
Crossref
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.
Crossref
Yuval Vidavsky, Michael R. Buche, Zachary M. Sparrow, Xinyue Zhang, Steven J. Yang, Robert A. DiStasioJr.Jr. & Meredith N. Silberstein. (2020) Tuning the Mechanical Properties of Metallopolymers via Ligand Interactions: A Combined Experimental and Theoretical Study. Macromolecules 53:6, pages 2021-2030.
Crossref
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.
Crossref
Tim Stauch, Romit Chakraborty & Martin Head‐Gordon. (2019) Quantum Chemical Modeling of Pressure‐Induced Spin Crossover in Octahedral Metal‐Ligand Complexes. ChemPhysChem 20:21, pages 2742-2747.
Crossref
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.
Crossref
Tom Bettens, Mercedes Alonso, Paul Geerlings & Frank De Proft. (2019) Implementing the mechanical force into the conceptual DFT framework: understanding and predicting molecular mechanochemical properties. Physical Chemistry Chemical Physics 21:14, pages 7378-7388.
Crossref
Krzysztof Wolinski. (2018) Exploring Potential Energy Surface with External Forces. Journal of Chemical Theory and Computation 14:12, pages 6306-6316.
Crossref
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.
Crossref
Krzysztof Wolinski & Agnieszka Brzyska. (2018) Theoretical studies of the pyranose ring under mechanical stress. Carbohydrate Research 470, pages 64-72.
Crossref
Heather J. Kulik. 2018. Reviews in Computational Chemistry, Volume 31. Reviews in Computational Chemistry, Volume 31 265 311 .
Tim Stauch. (2018) Mechanical Switching of Aromaticity and Homoaromaticity in Molecular Optical Force Sensors for Polymers. Chemistry – A European Journal 24:29, pages 7340-7344.
Crossref
Wolfgang Quapp & Josep Maria Bofill. (2017) Mechanochemistry on the M üller– B rown surface by N ewton trajectories . International Journal of Quantum Chemistry 118:8.
Crossref
Wolfgang Quapp. (2018) A minimal 2D model of the free energy surface for a unidirectional natural molecular motor. Journal of Mathematical Chemistry 56:4, pages 1339-1347.
Crossref
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.
Crossref
Josep Maria Bofill, Jordi Ribas-Ariño, Sergio Pablo García & Wolfgang Quapp. (2017) An algorithm to locate optimal bond breaking points on a potential energy surface for applications in mechanochemistry and catalysis. The Journal of Chemical Physics 147:15.
Crossref
Matthew S Sammon, Milan Ončák & Martin K Beyer. (2017) Theoretical simulation of the infrared signature of mechanically stressed polymer solids. Beilstein Journal of Organic Chemistry 13, pages 1710-1716.
Crossref
Tim Stauch & Andreas Dreuw. (2017) Quantum Chemical Strain Analysis For Mechanochemical Processes. Accounts of Chemical Research 50:4, pages 1041-1048.
Crossref
Wolfgang Quapp, Josep Maria Bofill & Jordi Ribas-Ariño. (2017) Analysis of the Acting Forces in a Theory of Catalysis and Mechanochemistry. The Journal of Physical Chemistry A 121:14, pages 2820-2838.
Crossref
Tim Stauch & Andreas Dreuw. (2017) Force-induced retro-click reaction of triazoles competes with adjacent single-bond rupture. Chemical Science 8:8, pages 5567-5575.
Crossref
Jon Baker. 2017. Handbook of Computational Chemistry. Handbook of Computational Chemistry 423 496 .
Tim Stauch & Andreas Dreuw. (2016) Advances in Quantum Mechanochemistry: Electronic Structure Methods and Force Analysis. Chemical Reviews 116:22, pages 14137-14180.
Crossref
Wolfgang Quapp & Josep Maria Bofill. (2016) Reaction rates in a theory of mechanochemical pathways. Journal of Computational Chemistry 37:27, pages 2467-2478.
Crossref
Satoshi Maeda, Yu Harabuchi, Makito Takagi, Tetsuya Taketsugu & Keiji Morokuma. (2016) Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces. The Chemical Record 16:5, pages 2232-2248.
Crossref
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.
Crossref
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.
Crossref
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.
Crossref
Przemyslaw Dopieralski & Zdzislaw Latajka. 2016. Practical Aspects of Computational Chemistry IV. Practical Aspects of Computational Chemistry IV 233 243 .
Daniel Rivero, Alessio Valentini, Miguel Ángel Fernández-González, Felipe Zapata, Cristina García-Iriepa, Diego Sampedro, Raúl Palmeiro & Luis Manuel Frutos. (2015) Mechanical Forces Alter Conical Intersections Topology. Journal of Chemical Theory and Computation 11:8, pages 3740-3745.
Crossref
Manuel Gensler, Christian Eidamshaus, Arthur Galstyan, Ernst-Walter Knapp, Hans-Ulrich Reissig & Jürgen P. Rabe. (2015) Mechanical Rupture of Mono- and Bivalent Transition Metal Complexes in Experiment and Theory. The Journal of Physical Chemistry C 119:8, pages 4333-4343.
Crossref
Doreen Schütze, Katharina Holz, Julian Müller, Martin K. Beyer, Ulrich Lüning & Bernd Hartke. (2015) Pinpointing Mechanochemical Bond Rupture by Embedding the Mechanophore into a Macrocycle. Angewandte Chemie International Edition 54:8, pages 2556-2559.
Crossref
Doreen Schütze, Katharina Holz, Julian Müller, Martin K. Beyer, Ulrich Lüning & Bernd Hartke. (2015) Lokalisierung eines mechanochemischen Bindungsbruchs durch Einbettung des Mechanophors in einen Makrocyclus. Angewandte Chemie 127:8, pages 2587-2590.
Crossref
Jon Baker. 2016. Handbook of Computational Chemistry. Handbook of Computational Chemistry 1 74 .
Martin K. Beyer. 2002. Encyclopedia of Polymer Science and Technology. Encyclopedia of Polymer Science and Technology 1 20 .
Justyna Cybulska, Agnieszka Brzyska, Artur Zdunek & Krzysztof Woliński. (2014) Simulation of Force Spectroscopy Experiments on Galacturonic Acid Oligomers. PLoS ONE 9:9, pages e107896.
Crossref
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.
Crossref
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.
Crossref
Jordi Ribas-Arino & Dominik Marx. (2012) Covalent Mechanochemistry: Theoretical Concepts and Computational Tools with Applications to Molecular Nanomechanics. Chemical Reviews 112:10, pages 5412-5487.
Crossref
Katsuhiko Ariga, Taizo Mori & Jonathan P. Hill. (2011) Mechanical Control of Nanomaterials and Nanosystems. Advanced Materials 24:2, pages 158-176.
Crossref
Jon Baker. 2012. Handbook of Computational Chemistry. Handbook of Computational Chemistry 293 359 .
Jon Baker, Tomasz Janowski, Krzysztof Wolinski & Peter Pulay. (2011) Recent developments in the PQS program. WIREs Computational Molecular Science 2:1, pages 63-72.
Crossref
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.
Crossref
Maria Francesca Iozzi, Trygve Helgaker & Einar Uggerud. (2011) Influence of External Force on Properties and Reactivity of Disulfide Bonds. The Journal of Physical Chemistry A 115:11, pages 2308-2315.
Crossref
Jon Baker & Krzysztof Wolinski. (2010) Isomerization of stilbene using enforced geometry optimization. Journal of Computational Chemistry 32:1, pages 43-53.
Crossref
Przemyslaw Dopieralski, Padmesh Anjukandi, Matthias Rückert, Motoyuki Shiga, Jordi Ribas–Arino & Dominik Marx. (2011) On the role of polymer chains in transducing external mechanical forces to benzocyclobutene mechanophores. Journal of Materials Chemistry 21:23, pages 8309.
Crossref
Jordi Ribas-Arino, Motoyuki Shiga & Dominik Marx. (2010) Mechanochemical Transduction of Externally Applied Forces to Mechanophores. Journal of the American Chemical Society 132:30, pages 10609-10614.
Crossref
Robert Turanský, Martin Konôpka, Nikos L. Doltsinis, Ivan Štich & Dominik Marx. (2010) Switching of functionalized azobenzene suspended between gold tips by mechanochemical, photochemical, and opto-mechanical means. Physical Chemistry Chemical Physics 12:42, pages 13922.
Crossref

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.