Publications

Polymer microbubbles as universal platform to accelerate polymer mechanochemistry
Jilin Fan, Regina Lennarz, Kuan Zhang, Ahmed Mourran, Jan Meisner, Mingjun Xuan, Robert Göstl, Andreas Herrmann
Nat. Comm., 16, 5380, 2025

β-Lactam Ylidenes: an Overlooked Class of N-heterocyclic Carbenes
Leonard Karl, Daniel Deißenbeck, Jan Meisner, Christian Ganter
Chem. Eur. J., 31, 31, 2025

Structure-property relationships for the force-triggered disrotatory ring-opening of cyclobutene
Brandon H Bowser, Cameron Brown, Jan Meisner, Tatiana B. Kouznetsova, Todd Martinez, Stephen L Craig
Chem. Sci., 16, 7311-7319, 2025

AUTOGRAPH: Chemical Reaction Networks in 3D
Philipp Kuboth, Jan A. Meissner, Wassja A. Kopp, Jan Meisner
J. Chem. Inf. Model., 65, 7, 3127–3136, 2025

Acceleration of Diffusion in Ab Initio Nanoreactor Molecular Dynamics and Application to Hydrogen Sulfide Oxidation
Jan Meissner, Jan Meisner
J. Chem. Theory Comput., 21, 1, 218–229, 2025

Phenyl Radical Activates Molecular Hydrogen Through Protium and Deuterium Tunneling
Virinder Bhagat, Jan Meisner, Jan Philipp Wagner
Angew. Chem., Int. Ed., 63, 51, 2024
Angew. Chem., 136, 51, 2024 (Deutsche Version)

Force-Assisted Orbital Crossing in Mechanochemical Oxirane Ring Opening
Anne Germann, Jan Meisner
J. Phys. Chem. A, 128, 47, 10224-10233, 2024

Thermodynamic limits of the depolymerization of poly(olefin)s using mechanochemistry
Yuchen Chang, Van Son Nguyen, Adrian H. Hergesell, Claire L. Seitzinger, Jan Meisner, Ina Vollmer, Joseph Schork, Carsten Sievers
RSC Mechanochem., 1, 504-513, 2024,

Bicyclo[2.2.0]hexene: A Multicyclic Mechanophore with Reactivity Diversified by External Forces
Shihao Ding, Wenkai Wang, Anne Germann, Yiting Wei, Tianyi Du, Jan Meisner, Rong Zhu, Yun Liu
J. Am. Chem. Soc., 146, 9, 6104-6113, 2024

Leveraging mechanochemistry for sustainable polymer degradation
Simay Aydonat, Adrian H. Hergesell, Claire L. Seitzinger, Regina Lennarz, George Chang, Carsten Sievers, Jan Meisner, Ina Vollmer, Robert Göstl
Polym. J., 56, 249–268, 2024

Stable N-Heterocyclic Carbenes with the N,N′-Diarylquinazolin-4-one Backbone: Improved Synthesis, Electronic Properties, and Reactivity
J. Maurice Pütz, Simone T. Hauer, Joscha Nellesen, Daniel Deißenbeck, Thomas J. J. Müller, Jan Meisner, Christian Ganter
Organometallics, 43, 2, 141-163, 2024

Mechanochemistry of Pterodactylane
Maggie Horst, Jan Meisner, Jinghui Yang, Tatiana B. Kouznetsova, Stephen L. Craig, Todd J. Martínez, Yan Xia
J. Am. Chem. Soc., 146, 1, 884-891, 2024

Efficient Acceleration of Reaction Discovery in the Ab Initio Nanoreactor: Phenyl Radical Oxidation Chemistry
Alexander M. Chang, Jan Meisner, Rui Xu, Todd J. Martínez
J. Phys. Chem. A, 127 (45) 9580–9589, 2023

TIRP─Thiol-Induced, Light-Activated Controlled Radical Polymerization
Lorand Bonda, Daniel J. Valles, Tillmann L. Wigger, Jan Meisner, Adam B. Braunschweig, Laura Hartmann
Macromolecules, 56 (14), 5512–5523, 2023

3-Ligated Phenothiazinyl-terephthalonitrile Dyads and Triads – Synthesis, Electronic Properties, Delayed Fluorescence and Electronic Structure
Laura N. Kloeters, Jan A. Meissner, Lysander Presser, Markus Suta, Jan Meisner, Thomas J. J. Müller
Chem. Eur. J., 29, 2023, e202301114

First Principles Reaction Discovery: From the Schrodinger Equation to Experimental Prediction for Methane Pyrolysis
Rui Xu, Jan Meisner, Alexander Chang, Keiran Thompson, Todd J. Martínez
Chem. Sci., 14, 7447-7464, 2023

Investigations on Novel 1,3-Diazetidine Based Four-Membered N-heterocyclic Carbenes
Leonard Karl, Jan Meisner, Christian Ganter
Eur. J. Inorg. Chem, 26, 2023, e202300022

Mechanoresponsive Metal-Organic Cage-Crosslinked Polymer Hydrogels
Robin Küng, Anne Germann, Marcel Krüsmann, Louisa P. Niggemann, Jan Meisner, Matthias Karg, Robert Göstl, Bernd M. Schmidt
Chem. Eur. J., 29, 2023, e202300079

A multi-stage single photochrome system for controlled photoswitching responses
Friedrich Stricker, David M. Sanchez, Umberto Raucci, Neil D. Dolinski, Manuel S. Zayas, Jan Meisner, Craig. J. Hawker, Todd. J. Martínez, Javier Read de Alaniz
Nat. Chem., 14, 942–948, 2022

Proton Transfer from a Photoacid to a Water Wire: First Principles Simulations and Fast Fluorescence Spectroscopy
Alice R. Walker, Boning Wu, Jan Meisner, Michael D. Fayer, Todd J. Martínez
J. Phys. Chem. B, 125, (45), 12539–12551, 2021

Understanding the Mechanochemistry of Ladder-Type Cyclobutane Mechanophores by Single Molecule Force Spectroscopy
Maggie Horst, Jinghui Yang, Jan Meisner, Tatiana B. Kouznetsova, Todd J. Martínez, Stephen L. Craig, Yan Xia
J. Am. Chem. Soc., 143, (31), 12328–12334, 2021

Flyby reaction trajectories: Chemical dynamics under extrinsic force
Yun Liu, Soren Holm, Jan Meisner, Yuan Jia, Qiong Wu, Toby J. Woods, Todd J. Martinez, Jeffrey S. Moore
Science, 373 (6551), 208-212, 2021

Electrostatic Control of Photoisomerization in Channelrhodopsin 2
Ruibin Liang, Jimmy K. Yu, Jan Meisner, Fang Liu, Todd J. Martinez
J. Am. Chem. Soc., 143 (14), 5425-5437, 2021

Substituent Effects in Mechanochemical Allowed and Forbidden Cyclobutene Ring-Opening Reactions
Cameron L. Brown, Brandon H. Bowser, Jan Meisner, Tatiana B. Kouznetsova, Stefan Seritan, Todd J. Martinez, Stephen L. Craig
J. Am. Chem. Soc., 143 (10), 3846-3855, 2021

Proton Transfer Dynamics in the Aprotic Proton Accepting Solvent 1-Methylimidazole
Joseph E. Thomaz, Alice R. Walker, Stephen J. Van Wyck, Jan Meisner, Todd J. Martinez, Michael D. Fayer
J. Phys. Chem. B,  124 (36), 7897–7908, 2020

Revisiting the reactivity between HCO and CH3 on interstellar grain surfaces
Juan Enrique-Romero, Sonia Álvarez-Barcia, Frederick J. Kolb, Albert Rimola, Ceciliac Ceccarelli, Nadia Balucani, Jan Meisner, Piero Ugliengo, Thanja Lamberts, Johannes Kästner
Mon. Not. R. Astron. Soc., 493 (2), 2523-2527, 2020

Molybdenum and Tungsten Alkylidyne Complexes Containing Mono-, Bi-, and Tridentate N-Heterocyclic Carbenes
Iris Elser, Jonas Groos, Philipp M Hauser, Maximilian Koy, Melita van der Ende, Dongren Wang, Wolfgang Frey, Klaus Wurst, Jan Meisner, Felix Ziegler, Johannes Kästner, Michael R Buchmeiser
Organometallics, 38 (21) 4133–4146, 2019

Computational discovery of the origins of life
Jan Meisner, Xiaolei Zhu, Todd J Martínez
ACS Cent. Sci., 5 (9) 1493–1495, 2019

The role of atom tunneling in gas-phase reactions in planet-forming disks
Jan Meisner, Inga E.E. Kamp, Wing-Fai Thi, Johannes Kästner
Astron. Astrophys, 627, A45, 2019

Vibrational analysis of methyl cation—Rare gas atom complexes: CH3+—Rg (Rg = He, Ne, Ar, Kr)
Jan Meisner, Philipp P Hallmen, Johannes Kästner, Guntram Rauhut
J. Chem. Phys., 150, 084306, 2019

Asymmetric Carboxycyanation of Aldehydes by Cooperative AlF/Onium Salt Catalysts: from Cyanoformate to KCN as Cyanide Source
Daniel Brodbeck, Sonia Álvarez‐Barcia, Jan Meisner, Florian Broghammer, Julian Klepp, Delphine Garnier, Wolfgang Frey, Johannes Kästner, René Peters
Chemistry–A European Journal, 25 (6), 1515-1524, 2019

HOCO formation in astrochemical environments by radical-induced H-abstraction from formic acid
Max N Markmeyer, Thanja Lamberts, Jan Meisner, Johannes Kästner
Mon. Not. R. Astron. Soc., 492 (1), 293-300, 2019

Dual-level approach to instanton theory
Jan Meisner, Johannes Kästner
J. Chem. Theory Comput., 14 (4), 1865-1872, 2018

The Lewis Pair Polymerization of Lactones Using Metal Halides and N-Heterocyclic Olefins: Theoretical Insights
Jan Meisner, Johannes Karwounopoulos, Patrick Walther, Johannes Kästner, Stefan Naumann"
Molecules, 23 (2), 432, 2018

Double Regioselective Asymmetric C‐Allylation of Isoxazolinones: Iridium‐Catalyzed N‐Allylation Followed by an Aza‐Cope Rearrangement
Stefan Rieckhoff, Jan Meisner, Johannes Kästner, Wolfgang Frey, René Peters
Angew. Chem., 57 (5), 1404-1408, 2018

Support for a dioxyallyl cation in the mechanism leading to (−)-levoglucosenone
Ben W Greatrex, Jan Meisner, Steven A Glover, Warwick Raverty
J. Org. Chem., 82 (23), 12294-12299, 2017

High Oxidation State Molybdenum N‐Heterocyclic Carbene Alkylidyne Complexes: Synthesis, Mechanistic Studies, and Reactivity
Maximilian Koy, Iris Elser, Jan Meisner, Wolfgang Frey, Klaus Wurst, Johannes Kästner, Michael R Buchmeiser
Chem. Eur. J., 23 (61), 15484-15490, 2017

Atom Tunneling in the Water Formation Reaction H2 + OH → H2O + H on an Ice Surface
Jan Meisner, Thanja Lamberts, Johannes Kästner
ACS Earth Space Chem., 1 (7), 399-410, 2017

An aluminum fluoride complex with an appended ammonium salt as an exceptionally active cooperative catalyst for the asymmetric carboxycyanation of aldehydes
Daniel Brodbeck, Florian Broghammer, Jan Meisner, Julian Klepp, Delphine Garnier, Wolfgang Frey, Johannes Kästner, René Peters
Angew. Chem., 56 (14), 4056-4060, 2017

Asymmetric ketone reduction by imine reductases
Maike Lenz, Jan Meisner, Leann Quertinmont, Stefan Lutz, Johannes Kästner, Bettina M Nestl
ChemBioChem, 18 (3), 253-256, 2017

Comparison of classical reaction paths and tunneling paths studied with the semiclassical instanton theory
Jan Meisner, Max N Markmeyer, Matthias U Bohner, Johannes Kästner
Phys. Chem. Chem. Phys., 19 (34), 23085-23094, 2017

Atom tunnelling in the reaction NH3++ H2→ NH4++ H and its astrochemical relevance
Sonia Álvarez-Barcia, Marie-Sophie Russ, Jan Meisner, Johannes Kästner
Faraday discussions, 195, 69-80, 2016

Reaction rates and kinetic isotope effects of H {sub 2}+ OH→ H {sub 2} O+ H
Jan Meisner, Johannes Kästner
J. Chem. Phys., 144 (17), 174303, 2016

Atom tunneling in chemistry
Jan Meisner, Johannes Kästner
Angew. Chem., 55 (18), 5400-5413, 2016

An anionic molybdenum amidato bisalkyl alkylidyne complex
Suman Sen, Wolfgang Frey, Jan Meisner, Johannes Kästner, Michael R Buchmeiser
J. Organomet. Chem., 799, 223-225, 2015

Geometric rotation of the nuclear gradient at a conical intersection: extension to complex rotation of diabatic states
Jan Meisner, Morgane Vacher, Michael J Bearpark, Michael A Robb
J. Chem. Theory Comput., 11 (7), 3115-3122, 2015

Electronic control of initial nuclear dynamics adjacent to a conical intersection
Morgane Vacher, Jan Meisner, David Mendive-Tapia, Michael J Bearpark, Michael A Robb
J. Phys. Chem. A, 119 (21), 5165-5172, 2015

A quadratically-converging nudged elastic band optimizer
Matthias U Bohner, Jan Meisner, Johannes Kästner
J. Chem. Theory Comput., 9 (8), 3498-3504, 2013

Kinetic isotope effects calculated with the instanton method
Jan Meisner, Judith B Rommel, Johannes Kästner
J. Comput. Chem., 32 (16), 3456-3463, 2011