Publications
2024
An Ab Initio Study of the Effect of Hydration on the Vibrational Spectrum of Hydrogen Vanadate Ion
Pye, C. C., Berryman, V. E. J., & Goodall, B. L. (2022). An Ab Initio Study of the Effect of Hydration on the Vibrational Spectrum of Hydrogen Vanadate Ion. JOURNAL OF SOLUTION CHEMISTRY. doi:10.1007/s10953-022-01223-6
2022
Covalent bond shortening and distortion induced by pressurization of thorium, uranium, and neptunium tetrakis aryloxides.
Shephard, J. J., Berryman, V. E. J., Ochiai, T., Walter, O., Price, A. N., Warren, M. R., . . . Parsons, S. (2022). Covalent bond shortening and distortion induced by pressurization of thorium, uranium, and neptunium tetrakis aryloxides.. Nature communications, 13(1), 5923. doi:10.1038/s41467-022-33459-7
Contrasting behaviour under pressure reveals the reasons for pyramidalization in tris(amido)uranium(III) and tris(arylthiolate) uranium(III) molecules
Price, A. N., Berryman, V., Ochiai, T., Shephard, J. J., Parsons, S., Kaltsoyannis, N., & Arnold, P. L. (2022). Contrasting behaviour under pressure reveals the reasons for pyramidalization in tris(amido)uranium(III) and tris(arylthiolate) uranium(III) molecules. Nature Communications, 13(1). doi:10.1038/s41467-022-31550-7
2021
Exceptional uranium(VI)-nitride triple bond covalency from <sup>15</sup>N nuclear magnetic resonance spectroscopy and quantum chemical analysis.
Du, J., Seed, J. A., Berryman, V. E. J., Kaltsoyannis, N., Adams, R. W., Lee, D., & Liddle, S. T. (2021). Exceptional uranium(VI)-nitride triple bond covalency from <sup>15</sup>N nuclear magnetic resonance spectroscopy and quantum chemical analysis.. Nature communications, 12(1), 5649. doi:10.1038/s41467-021-25863-2
Innenrücktitelbild: SO<sub>2</sub> Capture Using Porous Organic Cages (Angew. Chem. 32/2021)
Martínez‐Ahumada, E., He, D., Berryman, V., López‐Olvera, A., Hernandez, M., Jancik, V., . . . Liu, M. (2021). Innenrücktitelbild: SO<sub>2</sub> Capture Using Porous Organic Cages (Angew. Chem. 32/2021). Angewandte Chemie, 133(32), 17891. doi:10.1002/ange.202107069
Inside Back Cover: SO<sub>2</sub> Capture Using Porous Organic Cages (Angew. Chem. Int. Ed. 32/2021)
Martínez‐Ahumada, E., He, D., Berryman, V., López‐Olvera, A., Hernandez, M., Jancik, V., . . . Liu, M. (2021). Inside Back Cover: SO<sub>2</sub> Capture Using Porous Organic Cages (Angew. Chem. Int. Ed. 32/2021). Angewandte Chemie International Edition, 60(32), 17747. doi:10.1002/anie.202107069
SO<sub>2</sub> Capture Using Porous Organic Cages
Martínez‐Ahumada, E., He, D., Berryman, V., López‐Olvera, A., Hernandez, M., Jancik, V., . . . Liu, M. (2021). SO<sub>2</sub> Capture Using Porous Organic Cages. Angewandte Chemie, 133(32), 17697-17704. doi:10.1002/ange.202104555
SO<sub>2</sub> Capture Using Porous Organic Cages
Martinez-Ahumada, E., He, D., Berryman, V., Lopez-Olvera, A., Hernandez, M., Jancik, V., . . . Liu, M. (2021). SO<sub>2</sub> Capture Using Porous Organic Cages. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 60(32), 17556-17563. doi:10.1002/anie.202104555
<sup>29</sup>Si NMR Spectroscopy as a Probe of s- and f-Block Metal(II)-Silanide Bond Covalency.
Réant, B. L. L., Berryman, V. E. J., Basford, A. R., Nodaraki, L. E., Wooles, A. J., Tuna, F., . . . Liddle, S. T. (2021). <sup>29</sup>Si NMR Spectroscopy as a Probe of s- and f-Block Metal(II)-Silanide Bond Covalency.. Journal of the American Chemical Society, 143(26), 9813-9824. doi:10.1021/jacs.1c03236
2020
Polarised covalent thorium(IV)- and uranium(IV)-silicon bonds.
Réant, B. L. L., Berryman, V. E. J., Seed, J. A., Basford, A. R., Formanuik, A., Wooles, A. J., . . . Mills, D. P. (2020). Polarised covalent thorium(IV)- and uranium(IV)-silicon bonds.. Chemical communications (Cambridge, England), 56(83), 12620-12623. doi:10.1039/d0cc06044e
Quantum chemical topology and natural bond orbital analysis of M-O covalency in M(OC<sub>6</sub>H<sub>5</sub>)<sub>4</sub> (M = Ti, Zr, Hf, Ce, Th, Pa, U, Np).
Berryman, V. E. J., Shephard, J. J., Ochiai, T., Price, A. N., Arnold, P. L., Parsons, S., & Kaltsoyannis, N. (2020). Quantum chemical topology and natural bond orbital analysis of M-O covalency in M(OC<sub>6</sub>H<sub>5</sub>)<sub>4</sub> (M = Ti, Zr, Hf, Ce, Th, Pa, U, Np).. Physical chemistry chemical physics : PCCP, 22(29), 16804-16812. doi:10.1039/d0cp02947e
Polarised Covalent Thorium(IV)- and Uranium(IV)-Silicon Bonds
Polarised Covalent Thorium(IV)- and Uranium(IV)-Silicon Bonds
2019
Computational analysis of M-O covalency in M(OC<sub>6</sub>H<sub>5</sub>)<sub>4</sub> (M = Ti, Zr, Hf, Ce, Th, U)
Berryman, V. E. J., Whalley, Z. J., Shephard, J. J., Ochiai, T., Price, A. N., Arnold, P. L., . . . Kaltsoyannis, N. (2019). Computational analysis of M-O covalency in M(OC<sub>6</sub>H<sub>5</sub>)<sub>4</sub> (M = Ti, Zr, Hf, Ce, Th, U). DALTON TRANSACTIONS, 48(9), 2939-2947. doi:10.1039/c8dt05094e
Emergence of the structure-directing role of f-orbital overlap-driven covalency
Lu, E., Sajjad, S., Berryman, V. E. J., Wooles, A. J., Kaltsoyannis, N., & Liddle, S. T. (2019). Emergence of the structure-directing role of f-orbital overlap-driven covalency. NATURE COMMUNICATIONS, 10. doi:10.1038/s41467-019-08553-y
2015
Balancing Exchange Mixing in Density-Functional Approximations for Iron Porphyrin
Berryman, V. E. J., Boyd, R. J., & Johnson, E. R. (2015). Balancing Exchange Mixing in Density-Functional Approximations for Iron Porphyrin. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11(7), 3022-3028. doi:10.1021/acs.jctc.5b00203
The Importance of the MM Environment and the Selection of the QM Method in QM/MM Calculations
Bushnell, E. A. C., Berryman, V. E. J., Gauld, J. W., & Boyd, R. J. (2015). The Importance of the MM Environment and the Selection of the QM Method in QM/MM Calculations. In Advances in Protein Chemistry and Structural Biology (pp. 153-185). Elsevier. doi:10.1016/bs.apcsb.2015.06.008
The Importance of the MM Environment and the Selection of the QM Method in QM/MM Calculations: Applications to Enzymatic Reactions.
Bushnell, E. A. C., Berryman, V. E. J., Gauld, J. W., & Boyd, R. J. (2015). The Importance of the MM Environment and the Selection of the QM Method in QM/MM Calculations: Applications to Enzymatic Reactions.. Advances in protein chemistry and structural biology, 100, 153-185. doi:10.1016/bs.apcsb.2015.06.008
2014
Effect of Amino Acid Ligands on the Structure of Iron Porphyrins and Their Ability to Bind Oxygen
Berryman, V. E. J., Baker, M. G., & Boyd, R. J. (2014). Effect of Amino Acid Ligands on the Structure of Iron Porphyrins and Their Ability to Bind Oxygen. JOURNAL OF PHYSICAL CHEMISTRY A, 118(25), 4565-4574. doi:10.1021/jp502541y
2012
Self-Assembling ADADA Helices Formed by Hydrogen Bonding
Taylor, A., Berryman, V. E. J., & Boyd, R. J. (2012). Self-Assembling ADADA Helices Formed by Hydrogen Bonding. JOURNAL OF PHYSICAL CHEMISTRY A, 116(30), 7965-7975. doi:10.1021/jp304967u
2011
Ab Initio Investigation of the Hydration of the Tetrahedral Perchlorate, Perbromate, Selenate, Arsenate, and Vanadate Anions
Pye, C. C., & Walker, V. E. J. (2011). Ab Initio Investigation of the Hydration of the Tetrahedral Perchlorate, Perbromate, Selenate, Arsenate, and Vanadate Anions. JOURNAL OF PHYSICAL CHEMISTRY A, 115(45), 13007-13015. doi:10.1021/jp204783g
Theoretical Study of Polaron Formation in Poly(G)-Poly(C) Cations
Wu, J., Walker, V. E. J., & Boyd, R. J. (2011). Theoretical Study of Polaron Formation in Poly(G)-Poly(C) Cations. JOURNAL OF PHYSICAL CHEMISTRY B, 115(12), 3136-3145. doi:10.1021/jp108818u
2010
The Effect of Multiplicity on the Size of Iron(II) and the Structure of Iron(II) Porphyrins
Walker, V. E. J., Castillo, N., Matta, C. F., & Boyd, R. J. (2010). The Effect of Multiplicity on the Size of Iron(II) and the Structure of Iron(II) Porphyrins. JOURNAL OF PHYSICAL CHEMISTRY A, 114(37), 10315-10319. doi:10.1021/jp105842k