1-20 of 156
Bimolecular reactions
Close
Save search
Follow your search
Access your saved searches in your account
Close Modal
Sort by
Journal Articles

Adaptive tau-leaping methods for microscopic-lattice kinetic Monte Carlo simulations

Tianshi Che, Yang Zhou, Xiaoying Han, Habib N. Najm
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 084107 (2024)
https://doi.org/10.1063/5.0218471
Published: August 2024
View article titled, Adaptive tau-leaping methods for microscopic-lattice kinetic Monte Carlo simulations
Open the PDF for Adaptive tau-leaping methods for microscopic-lattice kinetic Monte Carlo simulations in another window
Journal Articles

A methodology of quantifying membrane permeability based on returning probability theory and molecular dynamics simulation

Yuya Matsubara, Ryo Okabe, Ren Masayama, Nozomi Morishita Watanabe, Hiroshi Umakoshi, Kento Kasahara, Nobuyuki Matubayasi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 024108 (2024)
https://doi.org/10.1063/5.0214401
Published: July 2024
View article titled, A methodology of quantifying membrane permeability based on returning probability theory and molecular dynamics simulation
Open the PDF for A methodology of quantifying membrane permeability based on returning probability theory and molecular dynamics simulation in another window
Journal Articles

Interfacial chemical reactivity enhancement

Editor’s Pick
Dor Ben-Amotz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 084704 (2024)
https://doi.org/10.1063/5.0186945
Published: February 2024
View article titled, Interfacial chemical reactivity enhancement
Open the PDF for Interfacial chemical reactivity enhancement in another window
Includes: Supplementary data
Journal Articles

Thermal effects on chemically induced Marangoni convection around A + B → C reaction fronts

A. Bigaj, V. Upadhyay, L. Rongy
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 064705 (2024)
https://doi.org/10.1063/5.0187785
Published: February 2024
View article titled, Thermal effects on chemically induced Marangoni convection around A + B → C reaction fronts
Open the PDF for Thermal effects on chemically induced Marangoni convection around A + B → C reaction fronts in another window
Includes: Supplementary data
Journal Articles

Analysis of photon trajectories from diffusing single molecules

Irina V. Gopich, Jae-Yeol Kim, Hoi Sung Chung
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 024119 (2023)
https://doi.org/10.1063/5.0153114
Published: July 2023
View article titled, Analysis of photon trajectories from diffusing single molecules
Open the PDF for Analysis of photon trajectories from diffusing single molecules in another window
Journal Articles

Inertial dynamic effects on diffusion-influenced reactions: Approach based on the diffusive Cattaneo system

Sangyoub Lee, Sergey D. Traytak
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 204111 (2023)
https://doi.org/10.1063/5.0147260
Published: May 2023
View article titled, Inertial dynamic effects on diffusion-influenced reactions: Approach based on the diffusive Cattaneo system
Open the PDF for Inertial dynamic effects on diffusion-influenced reactions: Approach based on the diffusive Cattaneo system in another window
Journal Articles

A Gaussian jump process formulation of the reaction–diffusion master equation enables faster exact stochastic simulations

Tina Subic, Ivo F. Sbalzarini
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 194110 (2022)
https://doi.org/10.1063/5.0123073
Published: November 2022
View article titled, A Gaussian jump process formulation of the reaction–diffusion master equation enables faster exact stochastic simulations
Open the PDF for A Gaussian jump process formulation of the reaction–diffusion master equation enables faster exact stochastic simulations in another window
Journal Articles

Quantitative dynamics of paradigmatic SN2 reaction OH− + CH3F on accurate full-dimensional potential energy surface

Jie Qin, Yang Liu, Jun Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 124301 (2022)
https://doi.org/10.1063/5.0112228
Published: September 2022
View article titled, Quantitative dynamics of paradigmatic S<sub>N</sub>2 reaction OH<sup>−</sup> + CH<sub>3</sub>F on accurate full-dimensional potential energy surface
Open the PDF for Quantitative dynamics of paradigmatic S<sub>N</sub>2 reaction OH<sup>−</sup> + CH<sub>3</sub>F on accurate full-dimensional potential energy surface in another window
Includes: Supplementary data
Journal Articles

Sample size dependence of tagged molecule dynamics in steady-state networks with bimolecular reactions: Cycle times of a light-driven pump

Daniele Asnicar, Emanuele Penocchio, Diego Frezzato
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 184116 (2022)
https://doi.org/10.1063/5.0089695
Published: May 2022
View article titled, Sample size dependence of tagged molecule dynamics in steady-state networks with bimolecular reactions: Cycle times of a light-driven pump
Open the PDF for Sample size dependence of tagged molecule dynamics in steady-state networks with bimolecular reactions: Cycle times of a light-driven pump in another window
Journal Articles

Bimolecular reactions on sticky and slippery clusters: Electron-induced reactions of hydrogen peroxide

Jan Poštulka, Petr Slavíček, Andriy Pysanenko, Viktoriya Poterya, Michal Fárník
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 054306 (2022)
https://doi.org/10.1063/5.0079283
Published: February 2022
View article titled, Bimolecular reactions on sticky and slippery clusters: Electron-induced reactions of hydrogen peroxide
Open the PDF for Bimolecular reactions on sticky and slippery clusters: Electron-induced reactions of hydrogen peroxide in another window
Includes: Supplementary data
Journal Articles

Exploring human-guided strategies for reaction network exploration: Interactive molecular dynamics in virtual reality as a tool for citizen scientists

Robin J. Shannon, Helen M. Deeks, Eleanor Burfoot, Edward Clark, Alex J. Jones, Adrian J. Mulholland, David R. Glowacki
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 154106 (2021)
https://doi.org/10.1063/5.0062517
Published: October 2021
View article titled, Exploring human-guided strategies for reaction network exploration: Interactive molecular dynamics in virtual reality as a tool for citizen scientists
Open the PDF for Exploring human-guided strategies for reaction network exploration: Interactive molecular dynamics in virtual reality as a tool for citizen scientists in another window
Includes: Supplementary data
Journal Articles

Space–time histories approach to fast stochastic simulation of bimolecular reactions

Thorsten Prüstel, Martin Meier-Schellersheim
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 164111 (2021)
https://doi.org/10.1063/5.0037266
Published: April 2021
View article titled, Space–time histories approach to fast stochastic simulation of bimolecular reactions
Open the PDF for Space–time histories approach to fast stochastic simulation of bimolecular reactions in another window
Journal Articles

Experimental and theoretical study on p-aminophenylthyil radical geminate recombination in ionic liquids; analysis using the Smoluchowski–Collins–Kimball equation

Kaori Fujii, Tomoaki Yagi, Hiroshi Nakano, Hirofumi Sato, Yoshifumi Kimura
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 154504 (2021)
https://doi.org/10.1063/5.0047663
Published: April 2021
View article titled, Experimental and theoretical study on <em>p</em>-aminophenylthyil radical geminate recombination in ionic liquids; analysis using the Smoluchowski–Collins–Kimball equation
Open the PDF for Experimental and theoretical study on <em>p</em>-aminophenylthyil radical geminate recombination in ionic liquids; analysis using the Smoluchowski–Collins–Kimball equation in another window
Includes: Supplementary data
Journal Articles

Using isotopologues to probe the potential energy surface of reactions of C 2 H 2 + + C 3 H 4

James Greenberg, Philipp C. Schmid, James H. Thorpe, Thanh L. Nguyen, Katherine J. Catani, Olivia A. Krohn, Mikhail I. Miller, John F. Stanton, H. J. Lewandowski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 124310 (2021)
https://doi.org/10.1063/5.0046438
Published: March 2021
View article titled, Using isotopologues to probe the potential energy surface of reactions of C 2 H 2 + + C 3 H 4
Open the PDF for Using isotopologues to probe the potential energy surface of reactions of C 2 H 2 + + C 3 H 4 in another window
Includes: Supplementary data
Journal Articles

Chemo-hydrodynamic pulsations in simple batch A + B → C systems

Marcello A. Budroni, Alessandro Polo, Virat Upadhyay, Adam Bigaj, Laurence Rongy
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 114501 (2021)
https://doi.org/10.1063/5.0042560
Published: March 2021
View article titled, Chemo-hydrodynamic pulsations in simple batch A + B → C systems
Open the PDF for Chemo-hydrodynamic pulsations in simple batch A + B → C systems in another window
Includes: Supplementary data
Journal Articles

Full-dimensional quantum dynamics study of isotope effects for the H2 + NH2/ND2/NHD and H2/D2/HD + NH2 reactions

Xiaoren Zhang, Zhaojun Zhang, Fabien Gatti, Dong H. Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 074301 (2021)
https://doi.org/10.1063/5.0040002
Published: February 2021
View article titled, Full-dimensional quantum dynamics study of isotope effects for the H<sub>2</sub> + NH<sub>2</sub>/ND<sub>2</sub>/NHD and H<sub>2</sub>/D<sub>2</sub>/HD + NH<sub>2</sub> reactions
Open the PDF for Full-dimensional quantum dynamics study of isotope effects for the H<sub>2</sub> + NH<sub>2</sub>/ND<sub>2</sub>/NHD and H<sub>2</sub>/D<sub>2</sub>/HD + NH<sub>2</sub> reactions in another window
Journal Articles

Sensitizer–host–annihilator ternary-cascaded triplet energy landscape for efficient photon upconversion in the solid state

Yuji Sakamoto, Yasunari Tamai, Hideo Ohkita
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 161102 (2020)
https://doi.org/10.1063/5.0025438
Published: October 2020
View article titled, Sensitizer–host–annihilator ternary-cascaded triplet energy landscape for efficient photon upconversion in the solid state
Open the PDF for Sensitizer–host–annihilator ternary-cascaded triplet energy landscape for efficient photon upconversion in the solid state in another window
Includes: Supplementary data
Journal Articles

Interplay of reactive interference and crowding effects in the diffusion-influenced reaction kinetics

Kyusup Lee, Sangyoub Lee
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 044129 (2020)
https://doi.org/10.1063/5.0016269
Published: July 2020
View article titled, Interplay of reactive interference and crowding effects in the diffusion-influenced reaction kinetics
Open the PDF for Interplay of reactive interference and crowding effects in the diffusion-influenced reaction kinetics in another window
Includes: Supplementary data
Journal Articles

Multisite reversible association in membranes and solutions: From non-Markovian to Markovian kinetics

Irina V. Gopich
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 104101 (2020)
https://doi.org/10.1063/1.5144282
Published: March 2020
View article titled, Multisite reversible association in membranes and solutions: From non-Markovian to Markovian kinetics
Open the PDF for Multisite reversible association in membranes and solutions: From non-Markovian to Markovian kinetics in another window
Journal Articles

Hierarchical algorithm for the reaction-diffusion master equation

Stefan Hellander, Andreas Hellander
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 034104 (2020)
https://doi.org/10.1063/1.5095075
Published: January 2020
View article titled, Hierarchical algorithm for the reaction-diffusion master equation
Open the PDF for Hierarchical algorithm for the reaction-diffusion master equation in another window