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