Synthesis and Post-Processing of Chemically Homogeneous Nanothreads from 2,5-Furandicarboxylic Acid Dunning, S.; Chen, B.; Zhu, L.; Cody, G.; Chariton, S.; Prakapenka, V.; Zhang. D.; Strobel, T. ChemRxiv, 2022DOI: 10.26434/chemrxiv-2022-45nt5
Theory of Borazine-Derived Nanothreads: Enumeration, Reaction Pathways, and Piezoelectricity
Wang, T.; Xu, E.-S.; Chen, B.; Hoffmann, R.; Crespi, V. H. ACS Nano 2022, 16, 15884-15893.
Studying and exploring potential energy surfaces of compressed molecules: a fresh theory from the eXtreme Pressure Polarizable Continuum Model
Cammi, R.; Chen, B. J. Chem. Phys. 2022, 157, 114101.
Conceptual Density Functional Theory under Pressure: Part I. XP-PCM Method Applied to Atoms
Eeckhoudt, J.; Bettens, T.; Geerlings, P.; Cammi, R.; Chen, B.; Alonso, M,; De Proft, F. Chem. Sci. 2022, 13, 9329-9350.
Theoretical Studies of Furan and Thiophene Nanothreads: Structures, Cycloaddition Barriers and Activation Volumes
Chen, B.; Crespi, V. H.; Hoffmann, R. J. Am. Chem. Soc. 2022, 144, 9044-9056.
The second derivative of the electronic energy with respect to the compression scaling factor in the XP-PCM model: Theory and applications to compression response functions of atoms
Cammi, R.; Chen, B. J. Comput. Chem. 2022, 43, 1176-1185.
High-pressure reaction profiles and activation volumes of 1,3-cyclohexadiene dimerizations computed by the extreme pressure-polarizable continuum model (XP-PCM)
Chen, B.; Houk, K. N.; Cammi, R. Chem. Eur. J. 2022, 28, e202200246.
Solid-State Pathway Control via Reaction-Directing Heteroatoms: Ordered Pyridazine Nanothreads through Selective Cycloaddition
Dunning, S. G.; Zhu, L., Chen, B.; Chariton, S.; Prakapenka, V. B.; Somayazulu, M.; Strobel, T. A. J. Am. Chem. Soc. 2022, 144, 2073-2078.
[Book chapter] On the analytical evaluation of the pressure for the extreme-pressure polarizable continuum model (XP-PCM), with application to atoms
Cammi, R.; Chen, B. Annu. Rep. Comput. Chem. 2021, 17, 3-22.
Perfect and Defective 13C-furan-derived Nanothreads from Modest-pressure Synthesis Analyzed by 13C NMR
Matsuura, B.; Huss, S.; Zheng, Z.; Yuan, S.; Wang, T.; Chen, B.; Badding, J. V.; Trauner, D.; Elacqua, E.; C.T. van Duin, A. C. T.; Crespi, V. H.; Schmidt-Rohr, K. J. Am. Chem. Soc. 2021, 143, 9529-9542.
Scalable Synthesis of Crystalline One-Dimensional Carbon Nanothreads through Modest-Pressure Polymerization of Furan
Huss, S.; Wu, S.; Chen, B.; Wang, T.; Gerthoffer, M. C.; Ryan, D. J.; Smith, S. E.; Crespi, V. H.; Badding, J. V.; Elacqua, E. ACS Nano 2021, 15, 4134-4143
High-Pressure-Promoted and Facially Selective Diels-Alder Reactions of Enzymatically Derived cis-1,2-Dihydrocatechols and Their Acetonide Derivatives: Enantiodivergent Routes to Homochiral and Polyfunctionalized Bicyclo[2.2.2]octenes
Stewart, S. G.; Harfoot, G. J.; McRae, K. J.; Teng, Y.; Yu, L.-J.; Chen, B.; Cammi, R.; Coote, M. L.; Banwell, M. G.; Willis, A. C. J. Org. Chem. 2020, 85, 13080–13095
Mechanical Control of Molecular Conductance and Diradical Character in Bond Stretching and π-Stack Compression
Tsuji, Y.; Okazawa, K.; Chen, B.; Yoshizawa, K. J. Phys. Chem. C 2020, 124, 22941–22958
Stuyver, T.; Chen, B.; Zeng, T.; Geerlings, P.; De Proft, F.; Hoffmann, R. Do Diradicals Behave Like Radicals? Chem. Rev. 2019, 119 (21), 11291–11351
Chen, B.; Hoffmann, R.; Cammi, R. The Effect of Pressure on Organic Reactions in Fluids-a New Theoretical Perspective. Angew. Chem. Int. Ed 2017, 56 (37), 11126–11142
Chen, B.; Hoffmann, R.; Ashcroft, N. W.; Badding, J.; Xu, E.; Crespi, V. Linearly Polymerized Benzene Arrays As Intermediates, Tracing Pathways to Carbon Nanothreads. J. Am. Chem. Soc. 2015, 137 (45), 14373–14386
Chen, B.; Rogachev, A. Y.; Hrovat, D. A.; Hoffmann, R.; Borden, W. T. How to Make the σ0π2 Singlet the Ground State of Carbenes. J. Am. Chem. Soc. 2013, 135 (37), 13954–13964
Chen, B.; Hou, X.-L.; Li, Y.-X.; Wu, Y.-D. Mechanistic Understanding of the Unexpected Meta Selectivity in Copper-Catalyzed Anilide C–H Bond Arylation. J. Am. Chem. Soc. 2011, 133 (20), 7668–7671