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Theoretical characterization of formylperoxy and (haloformyl)peroxy radicals

Francisco, J. S. & Williams, I. H., 1 Sep 1988, In : Journal of Physical Chemistry. 92, 19, p. 5347-5352 6 p.

Research output: Contribution to journalArticle

Theoretical characterization of low-lying electronic states of FCO

Francisco, J. S., Goldstein, A. N., Robb, M. A. & Williams, I. H., 27 Mar 1992, In : Chemical Physics Letters. 191, 1-2, p. 13-22 10 p.

Research output: Contribution to journalArticle

Theoretical characterization of the trifluoromethoxy radical

Francisco, J. S. & Williams, I. H., 28 Sep 1984, In : Chemical Physics Letters. 110, 3, p. 240-246 7 p.

Research output: Contribution to journalArticle

Theoretical chemistry

Williams, I. H., 1 Jan 1987, In : Annual Reports on the Progress of Chemistry - Section B. 1987, 84, p. 25-40 16 p., Chapter 3.

Research output: Contribution to journalArticle

Theoretical description of carrier mediated magnetism in cobalt doped ZnO

Walsh, A., Da Silva, J. L. F. & Wei, S-H., 23 Jun 2008, In : Physical Review Letters. 100, 25, 4 p., 256401.

Research output: Contribution to journalArticle

241 Citations (Scopus)

Theoretical estimation of the activation energy for the reaction HO + H2O → H2O + OH: Importance of tunneling

Hand, M. R., Rodriquez, C. F., Williams, I. H. & Balint-Kurti, G. G., 1 Jul 1998, In : Journal of Physical Chemistry A. 102, 29, p. 5958-5966 9 p.

Research output: Contribution to journalArticle

32 Citations (Scopus)

Theoretical evaluation of kinetic stereoelectronic effects on hydride transfer

Pain, A. E. & Williams, I. H., 1 Jan 1988, In : Journal of the Chemical Society, Chemical Communications. 1988, 20, p. 1367-1368 2 p.

Research output: Contribution to journalArticle

Theoretical evaluation of structural models of the S2 state in the oxygen evolving complex of photosystem II: protonation states and magnetic interactions

Ames, W., Pantazis, D. A., Krewald, V., Cox, N., Messinger, J., Lubitz, W. & Neese, F., 14 Dec 2011, In : Journal of the American Chemical Society. 133, 49, p. 19743-19757 15 p.

Research output: Contribution to journalArticle

201 Citations (Scopus)

Theoretical investigation into the mechanism of Au(I)-catalyzed reaction of alcohols with 1,5 enynes

Ariafard, A., Asadollah, E., Ostadebrahim, M., Rajabi, N. A. & Yates, B. F., 10 Oct 2012, In : Journal of the American Chemical Society. 134, 40, p. 16882-16890 9 p.

Research output: Contribution to journalArticle

32 Citations (Scopus)

Theoretical investigation of atomic and electronic structures of Ga(2)O(3)(ZnO)(6)

Da Silva, J. L. F., Walsh, A. & Wei, S. H., 2009, In : Physical Review B. 80, 21, 214118.

Research output: Contribution to journalArticle

23 Citations (Scopus)

Theoretical investigation of chlorofluorocarbon degradation processes: Structures and energetics of XC(O)Ox intermediates (X = F, Cl)

Francisco, J. S., Goldstein, A. N., Li, Z., Zhao, Y. & Williams, I. H., 1 Jun 1990, In : Journal of Physical Chemistry. 94, 12, p. 4791-4795 5 p.

Research output: Contribution to journalArticle

Theoretical investigation of migration pathways for Li diffusion in h-LiTiS 2

Islam, M. M. & Bredow, T., 1 Jun 2012, In : Zeitschrift fur Physikalische Chemie. 226, 5-6, p. 449-459 11 p.

Research output: Contribution to journalArticle

6 Citations (Scopus)

Theoretical investigation of the nonlinear optical properties of substituted anilines and N,N-dimethylanilines

Islam, M. M., Bhuiyan, M. D. H., Bredow, T. & Try, A. C., 1 Jul 2011, In : Computational and Theoretical Chemistry. 967, 1, p. 165-170 6 p.

Research output: Contribution to journalArticle

24 Citations (Scopus)

Theoretical investigation of the origin of secondary α-deuterium kinetic isotope effects

Barnes, J. A. & Williams, I. H., 1 Dec 1993, In : Journal of the Chemical Society, Chemical Communications. 1993, 16, p. 1286-1287 2 p.

Research output: Contribution to journalArticle

Theoretical magnetochemistry of dinuclear manganese complexes: broken symmetry density functional theory investigation on the influence of bridging motifs on structure and magnetism

Pantazis, D. A., Krewald, V., Orio, M. & Neese, F., 2010, In : Dalton Transactions. 39, 20, p. 4959-4967 9 p.

Research output: Contribution to journalArticle

72 Citations (Scopus)

Theoretical model for fluid-solid coupling in porous materials

Guyer, R. A. & Kim, H. A., 23 Apr 2015, In : Physical Review E. 91, 042406.

Research output: Contribution to journalArticle

13 Citations (Scopus)

Theoretical Modeling of Compression Effects in Enzymic Methyl Transfer

Williams, I. H., 1 Nov 1984, In : Journal of the American Chemical Society. 106, 23, p. 7206-7212 7 p.

Research output: Contribution to journalArticle

Theoretical modelling of enzyme catalytic power: analysis of cratic and electrostatic factors in catechol O-methyl transferase

Roca, M., Martí, S., Andres, J., Moliner, V., Tuñón, I., Bertran, J. & Williams, I. H., 2003, In : Journal of the American Chemical Society. 125, p. 7726-7737 12 p.

Research output: Contribution to journalArticle

73 Citations (Scopus)

Theoretical modelling of enzyme catalytic power: Analysis of "cratic" and electrostatic factors in catechol O-methyl transferase

Williams, I. H., Roca, M., Marti, S., Andres, J., Moliner, V., Tunon, I. & Bertran, J., 2004, In : Abstracts of Papers of the American Chemical Society. 227, p. U1021-U1021

Research output: Contribution to journalArticle

31 Citations (Scopus)

Theoretical modelling of organic reaction mechanisms

Williams, I., Pain, A. E. & Francisco, J. S., Aug 1989, In : Supercomputer Assisted Research. August, p. 14-15

Research output: Contribution to journalArticle

Theoretical Modelling of Specific Solvation Effects upon Carbonyl Addition

Williams, I. H., 1 Oct 1987, In : Journal of the American Chemical Society. 109, 21, p. 6299-6307 9 p.

Research output: Contribution to journalArticle

Theoretical Models for Mechanism and Catalysis in Carbonyl Addition

Williams, I. H., Maggiora, G. M. & Schowen, R. L., 1 Dec 1980, In : Journal of the American Chemical Society. 102, 27, p. 7831-7839 9 p.

Research output: Contribution to journalArticle

Theoretical Models for Solvation and Catalysis in Carbonyl Addition

Williams, I. H., Spangler, D., Femec, D. A., Maggiora, G. M. & Schowen, R. L., 1 Jan 1983, In : Journal of the American Chemical Society. 105, 1, p. 31-40 10 p.

Research output: Contribution to journalArticle

Theoretical organic chemistry

Williams, I. H., 1 Jan 1989, In : Annual Reports on the Progress of Chemistry - Section B. 86, p. 33-43 11 p.

Research output: Contribution to journalArticle

Theoretical organic chemistry

Williams, I. H., 1 Jan 1988, In : Annual Reports on the Progress of Chemistry - Section B. 85, p. 27-38 12 p.

Research output: Contribution to journalArticle

Theoretical Probes of Activated-Complex Structure and Properties: Substituent Effects in Carbonyl Addition

Williams, I. H., Spangler, D., Maggiora, G. M. & Schowen, R. L., 1 Dec 1985, In : Journal of the American Chemical Society. 107, 25, p. 7717-7723 7 p.

Research output: Contribution to journalArticle

Theoretical Research on a Multibeam-Modulated Electron Gun Based on Carbon Nanotube Cold Cathodes

Yuan, X., Wang, B., Cole, M. T., Zhang, Y., Deng, S., Milne, W. I. & Yan, Y., 1 Jul 2016, In : IEEE Transactions on Electron Devices. 63, 7, p. 2919-2924 6 p., 7475918.

Research output: Contribution to journalArticle

Open Access
9 Citations (Scopus)

Theoretical shape analysis of tapered fibers using a movable large-zone furnace

Sun, W., Yuan, M., Zeng, X. & Birks, T. A., Mar 2011, In : Optoelectronics Letters. 7, 2, p. 154-157 4 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)
4 Citations (Scopus)

Theoretical site-directed mutagenesis: Asp168Ala mutant of lactate dehydrogenase

Ferrer, S., Tuñón, I., Moliner, V. & Williams, I. H., 5 Aug 2008, In : Journal of The Royal Society Interface. 5, SUPPL. 3, p. S217-S224 8 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)

Theoretical study of a 0.22 THz backward wave oscillator based on a dual-gridded, carbon-nanotube cold cathode

Chen, Q., Yuan, X., Cole, M., Zhang, Y., Meng, L. & Yan, Y., 31 Dec 2018, In : Applied Sciences. 8, 12, 2462.

Research output: Contribution to journalArticle

Open Access
4 Citations (Scopus)

Theoretical study of acoustic band-gap structures made of porous silicon

Reinhardt, A. & Snow, P. A., 2007, In : Physica Status Solidi A: Applications and Materials Science. 204, 5, p. 1528-1535 8 p.

Research output: Contribution to journalArticle

17 Citations (Scopus)

Theoretical study of Li migration in lithium-graphite intercalation compounds with dispersion-corrected DFT methods

Thinius, S., Islam, M. M., Heitjans, P. & Bredow, T., 6 Feb 2014, In : Journal of Physical Chemistry C. 118, 5, p. 2273-2280 8 p.

Research output: Contribution to journalArticle

70 Citations (Scopus)

Theoretical study of low-index surfaces of trigonal B2O3

Bredow, T. & Islam, M. M., 1 Jul 2008, In : Surface Science. 602, 13, p. 2217-2221 5 p.

Research output: Contribution to journalArticle

7 Citations (Scopus)

Theoretical study of stability and electronic structure of Li(Mg,Zn)N alloys: A candidate for solid state lighting

Walsh, A. & Wei, S. H., 2007, In : Physical Review B. 76, 19, 195208.

Research output: Contribution to journalArticle

17 Citations (Scopus)

Theoretical study of tetramethyldiarsine-chalcogen derivatives. Heats of formation and molecular orbital calculations

Silaghi-Dumitrescu, L., Pascu, S., Silaghi-Dumitrescu, I. & Haiduc, I., 1997, In : Revue Roumaine De Chimie. 42, 9, p. 747-752 6 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)

Theoretical study on the ring-opening reactions of cyclopropenes mediated by a AuI complex

Rajabi, N. A., Atashgah, M. J., Babaahmadi, R., Hyland, C. & Ariafard, A., 4 Oct 2013, In : Journal of Organic Chemistry. 78, 19, p. 9553-9559 7 p.

Research output: Contribution to journalArticle

16 Citations (Scopus)

The organ allocation process: a natural extension of the Carrel Agent-Mediated Electronic Institution

Vazquez-Salceda, J., Cortes, U., Padget, J., Lopez-Navidad, A. & Caballero, F., 2003, In : AI Communications. 16, p. 153-165 13 p.

Research output: Contribution to journalArticle

13 Citations (Scopus)

The origin and early evolution of the Osteostraci (Vertebrata): A phylogeny for the Thyestiida

Sansom, R. S., 2008, In : Journal of Systematic Palaeontology. 6, 3, p. 317-332 16 p.

Research output: Contribution to journalArticle

20 Citations (Scopus)

The origin and evolution of love

Longrich, N., 13 Feb 2020, The Conversation.

Research output: Contribution to specialist publicationArticle

The origin and evolution of the neural crest

Donoghue, P. C. J., Graham, A. & Kelsh, R. N., 2008, In : Bioessays. 30, 6, p. 530-541

Research output: Contribution to journalArticle

93 Citations (Scopus)

The origin of power-law emergent scaling in large binary networks

Almond, D. P., Budd, C. J., Freitag, M. A., Hunt, G. W., McCullen, N. J. & Smith, N. D., 15 Feb 2013, In : Physica A: Statistical Mechanics and its Applications. 392, 4, p. 1004-1027

Research output: Contribution to journalArticle

Open Access
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9 Citations (Scopus)
133 Downloads (Pure)

The origin of second harmonic generation hotspots in chiral optical metamaterials [Invited]

Valev, V. K., Zheng, X., Biris, C. G., Silhanek, A. V., Volskiy, V., De Clercq, B., Aktsipetrov, O. A., Ameloot, M., Panoiu, N. C., Vandenbosch, G. A. E. & Moshchalkov, V. V., 1 May 2011, In : Optical Materials Express. 1, 1, p. 36-45 10 p.

Research output: Contribution to journalArticle

43 Citations (Scopus)

The origin of snakes: revealing the ecology, behavior, and evolutionary history of early snakes using genomics, phenomics, and the fossil record

Hsiang, A. Y., Field, D. J., Webster, T. H., Behlke, A. D. B., Davis, M. B., Racicot, R. A. & Gauthier, J. A., 20 May 2015, In : BMC Evolutionary Biology. 15, 22 p., 87.

Research output: Contribution to journalArticle

Open Access
99 Citations (Scopus)

The origin of the compressibility anomaly in amorphous silica: A molecular dynamics study

Walker, A. M., Sullivan, L. A., Trachenko, K., Bruin, R. P., White, T. O. H., Dove, M. T., Tyer, R. P., Todorov, I. T. & Wells, S. A., 11 Jul 2007, In : Journal of Physics-Condensed Matter. 19, 27, 27510.

Research output: Contribution to journalArticle

22 Citations (Scopus)

The origin of the early-time optical emission of Swift GRB 080310

Littlejohns, O. M., Willingale, R., O'Brien, P. T., Beardmore, A. P., Covino, S., Perley, D. A., Tanvir, N. R., Rol, E., Yuan, F., Akerlof, C., D'Avanzo, P., Bersier, D. F., Castro-Tirado, A. J., Christian, P., Cobb, B. E., Evans, P. A., Filippenko, A. V., Flewelling, H., Fugazza, D., Hoversten, E. A. & 11 others, Kamble, A. P., Kobayashi, S., Li, W., Morgan, A. N., Mundell, C. G., Page, K., Palazzi, E., Quimby, R. M., Schulze, S., Steele, I. A. & de Ugarte Postigo, A., 4 Apr 2012, In : Monthly Notices of the Royal Astronomical Society. 421, 3, p. 2692-2712 21 p.

Research output: Contribution to journalArticle

7 Citations (Scopus)