
The Library
Browse by Warwick Author
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Number of items: 14.
2011
Gilka, Natalie, Solovej, Jan Philip and Taylor, Peter R. (Peter Robert) (2011) Behavior of the hartree-fock energy at short internuclear distances. International Journal of Quantum Chemistry, Vol.111 (No.13). pp. 3324-3328. doi:10.1002/qua.23043
2010
Rios-Font, Raquel, Sodupe, Mariona, Rodriguez-Santiago, Luis and Taylor, Peter R. (2010) The role of exact exchange in the description of Cu2+-(H2O)(n) (n=1-6) complexes by means of DFT methods. Journal of Physical Chemistry A, Vol.114 (No.40). pp. 10857-10863. doi:10.1021/jp105376s
Ganyushin, Dmitry, Gilka, Natalie, Taylor, Peter R., Marian, Christel M. and Neese, Frank (2010) The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters. Journal of Chemical Physics, Vol.132 (No.14). Article: 144111 . doi:10.1063/1.3367718
2009
Taylor, Peter R. (2009) Configurations of equivalent electrons. Journal of Physical Chemistry A, Vol.113 (No.45). pp. 12632-12637. doi:10.1021/jp905003v
Glezakou, Vassiliki-Alexandra and Taylor, Peter R. (2009) On the electron affinity of B-2. European Journal of Mass Spectrometry, Vol.15 (No.2 Sp. Iss. SI). pp. 337-341. doi:10.1255/ejms.988
2008
Roos, Bjorn O., Veryazov, Valera, Conradie, Jeanet, Taylor, Peter R. (Peter Robert) and Ghosh, Abhik (2008) Not innocent : verdict from ab initio multiconfigurational second-order perturbation theory on the electronic structure of chloroiron corrole. The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, Vol.112 (No.45). pp. 14099-14102. doi:10.1021/jp807734x
Gilka, Natalie, Taylor, Peter R. (Peter Robert) and Marian, Christel M. (2008) Electron spin-spin coupling from multireference configuration interaction wave functions. Journal of Chemical Physics, Volume 129 (Number 4). Article No. 044102. doi:10.1063/1.2948402
Yousaf, Kazim E. and Taylor, Peter R. (2008) On the electronic structure of small cyclic carbon clusters. Chemical Physics , Vol.349 (No.1-3). pp. 58-68. doi:10.1016/j.chemphys.2008.02.059
Dahle, Pal, Helgaker, Trygve, Jonsson, Dan and Taylor, Peter R. (Peter Robert) (2008) Second-order Moller-Plesset calculations on the water molecule using Gaussian-type orbital and Gaussian-type geminal theory. Physical Chemistry Chemical Physics, Vol.10 (No.23). pp. 3377-3382. doi:10.1039/b803577f
2007
Karton, Amir, Taylor, Peter R. and Martin, Jan M. L. (2007) Basis set convergence of post-CCSD contributions to molecular atomization energies. Journal of Chemical Physics, Vol.127 (No.6). Article: 064104. doi:10.1063/1.2755751
Oliver, Thomas A. A., Taylor, Peter R., Doyle, Richard J. and Mackenzie, Stuart R. (2007) Spin-orbit coupling in complexes of toluene with rare gas atoms. Journal of Chemical Physics, Vol.127 (No.2). Article: 024301. doi:10.1063/1.2748395
Cortez, Michael H., Brinkmann, Nicole R., Polik, William F., Taylor, Peter R., Bomble, Yannick J. and Stanton, John F. (2007) Factors contributing to the accuracy of harmonic force field calculations for water. Journal of Chemical Theory and Computation, Vol.3 (No.4). pp. 1267-1274. doi:10.1021/ct600347e
Dahle, Pal, Helgaker, Trygve, Jonsson, Dan and Taylor, Peter R. (2007) Accurate quantum-chemical calculations using Gaussian-type geminal and Gaussian-type orbital basis sets : applications to atoms and diatomics. Physical Chemistry Chemical Physics, Volume 9 (Number 24). pp. 3112-3126. doi:10.1039/b616488a
2006
Polly, Robert, Werner, Hans-Joachim, Dahle, Pål and Taylor, Peter R. (2006) Application of Gaussian-type geminals in local second-order Moller-Plesset perturbation theory. Journal of Chemical Physics, Vol.124 (No.23). Article: 234107. doi:10.1063/1.2202102
This list was generated on Thu Aug 18 15:39:35 2022 BST.