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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

74 Citations (Scopus)

Theoretical model for dicke superradiance in a semiconductor laser device

Guo, X., Williams, K. A., Olle, V., Wonfor, A., Penty, R. V. & White, I. H., 1 Dec 2011, In : IEEE Photonics Technology Letters. 23, 23, p. 1817-1819 3 p., 6035958.

Research output: Contribution to journalArticle

4 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 modeling of fluid-solid coupling in porous materials

Guyer, R. A. & Kim, H. A., 21 Jan 2015, Nonlinear Elasticity and Hysteresis: Fluid-Solid Coupling in Porous Media. Chichester, U. K.: Wiley-Blackwell, p. 57-80 24 p.

Research output: Chapter in Book/Report/Conference proceedingChapter

Theoretical modelling for kesterite photovoltaics

Jackson, A., 18 Nov 2015.

Research output: Contribution to conferenceOther

Open Access

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 model of buoyancy-induced flow in rotating cavities

Owen, J. M. & Tang, H., Nov 2015, In : Journal of Turbomachinery: Transactions of the ASME. 137, 11, 7 p., TURBO-15-1037.

Research output: Contribution to journalArticle

10 Citations (Scopus)
4 Citations (Scopus)

Theoretical Model of Buoyancy-Induced Heat Transfer in Closed Compressor Rotors

Tang, H. & Owen, J., 2017, ASME Turbo Expo 2017: Turbomachinery Technical Conference and Exposition. Charlotte, North Carolina, USA, Vol. Volume 5B: Heat Transfer. p. V05BT15A002 9 p. GT2017-63060

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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 models for the quantification of lung injury using ventilation and perfusion distributions

Brook, B. S., Murphy, C. M., Breen, D., Miles, A. W., Tilley, D. G. & Wilson, A. J., Jun 2009, In : Computational and Mathematical Methods in Medicine. 10, 2, p. 139-154 16 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)

Theoretical Models for Transition-State Structure and Catalysis in Carbonyl Addition

Williams, I. H., Spangler, D., Femec, D. A., Maggiora, G. M. & Schowen, R. L., 31 Dec 1980, In : Journal of the American Chemical Society. 102, 21, p. 6619-6621 3 p.

Research output: Contribution to journalLetter

Theoretical model to determine effect of ingress on turbine discs

Mear, L. I., Owen, J. M. & Lock, G. D., 2015, ASME Turbo Expo 2015: Turbine Technical Conference and Exposition: Heat Transfer, Volume 5C. American Society of Mechanical Engineers (ASME), p. V05CT15A005

Research output: Chapter in Book/Report/Conference proceedingConference contribution

4 Citations (Scopus)

Theoretical model to determine effect of ingress on turbine disks

Mear, I., Michael Owen, J. & Lock, G. D., Mar 2016, In : Journal of Engineering for Gas Turbines and Power: Transactions of the ASME. 138, 3, 032502.

Research output: Contribution to journalArticle

11 Citations (Scopus)

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 Perspectives on Gender and Executive Leadership

Beckwith, K., Annesley, C., Engeli, I. & Franceschet, S., 2012.

Research output: Contribution to conferencePaper

Theoretical Perspectives on Morality Issues

Engeli, I., Green-Pedersen, C. & Thorup Larsen, L., 2012, Morality Politics in Western Europe: Parties, Agendas and Policy Choices. Palgrave Macmillan, p. 5-26 22 p.

Research output: Chapter in Book/Report/Conference proceedingChapter

Theoretical perspectives on proton transfer and bifunctional catalysis

Williams, I., 1991, In : l'Actualité Chimique. 27, 1, p. 27-31 5 p.

Research output: Contribution to journalReview article

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 simulations of free-energy relationships in proton transfer

Williams, I. H., 2006, Hydrogen Transfer Reactions, vol. 2 (Physical and Chemical Aspects). Wiley-VCH, Weinheim

Research output: Chapter in Book/Report/Conference proceedingChapter

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)
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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 line narrowing in a sub-terahertz monolithic dual laser source with an integrated reflector

Yang, Z., Wonfor, A., Penty, R. V. & White, I. H., 30 Apr 2014, In : IET Optoelectronics. 8, 2, p. 40-43 4 p.

Research output: Contribution to journalArticle

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 Piezoelectric Performance of Lead-Free 1–3-Type Composites

Topolov, V. Y., Bowen, C. R., Isaeva, A. N. & Panich, A. A., 1 Jan 2018, In : Physica Status Solidi (A). 215, 1, 1700548.

Research output: Contribution to journalArticle

Open Access
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4 Citations (Scopus)
33 Downloads (Pure)

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)

Theoretic capacity evaluation of indoor micro- and macro-MIMO systems at 5 GHz using site specific ray tracing

Tila, F., Shepherd, P. R. & Pennock, S. R., 6 Mar 2003, In : Electronics Letters. 39, 5, p. 471-472 2 p.

Research output: Contribution to journalArticle

22 Citations (Scopus)

The organ allocation process: a natural extension of the Carrel agent mediated electronic institution

Vazquez-Salceda, J., Ulises, C., Lopez-Navidad, A., Cabellero, F., Padget, J., Cortes, U. (ed.), Fox, J. (ed.) & Moreno, A. (ed.), 2002, Proceedings of Agents Applied in Health Care workshop (ECAI 2002). Cortes, U., Fox, J. & Moreno, A. (eds.). p. 10-17 8 p.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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)