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2019

Calvo-Castro, Jesus and Kennedy, Alan R. and McHugh, Callum J. (2019) Role of H‑optimization in the computed intermolecular interactions and charge-transfer integrals in diketopyrrolopyrroles. Journal of Physical Chemistry A, 123 (14). pp. 3185-3193. ISSN 1089-5639

2018

Donaldson, P.M. and Greetham, G.M. and Shaw, D.J. and Parker, A.W. and Towrie, M. (2018) A 100 kHz pulse shaping 2D-IR spectrometer based on dual Yb:KGW amplifiers. Journal of Physical Chemistry A, 122 (3). 780–787. ISSN 1089-5639

2014

Cameron, Robert P. and Yao, Alison and Barnett, Stephen M. (2014) Diffraction gratings for chiral molecules and their applications. Journal of Physical Chemistry A, 118 (19). pp. 3472-3478. ISSN 1520-5215

2011

Montgomery, Neil A. and Denis, Jean-Christophe and Schumacher, Stefan and Ruseckas, Arvydas and Skabara, Peter and Kanibolotsky, Alexander and Paterson, Martin J. and Galbraith, Ian and Turnbull, Graham A. and Samuel, Ifor D. W. (2011) Optical excitations in star-shaped fluorene molecules. Journal of Physical Chemistry A, 115 (14). pp. 2913-2919. ISSN 1089-5639

2010

Tuttle, Tell and Cerkovnik, Janez and Koller, Joze and Plesnicar, Bozo (2010) The search for protonated dihydrogen trioxide (HOOOH) : insights from theory and experiment. Journal of Physical Chemistry A, 114 (30). pp. 8003-8008. ISSN 1089-5639

2009

Tuttle, T. (2009) Averaging semiempirical NMR chemical shifts: dynamic effects on the subpicosecond time scale. Journal of Physical Chemistry A, 113 (43). pp. 11723-11733. ISSN 1089-5639

Mills, A. and Hazafy, D. and Parkinson, J.A. and Tuttle, T. and Hutchings, M.G. (2009) Comment on "solvent effect on the electronic spectra of azine dyes under alkaline condition". Journal of Physical Chemistry A, 113 (34). pp. 9575-9576. ISSN 1089-5639

2008

Kovacic, S. and Koller, J. and Cerkovnik, J. and Tuttle, T. and Plesnicar, B. (2008) Dihydrogen trioxide clusters, (HOOOH)n (n = 2−4) and the hydrogen-bonded complexes of HOOOH with acetone and dimethyl ether: implications for the decomposition of HOOOH. Journal of Physical Chemistry A, 112 (35). pp. 8129-8135. ISSN 1089-5639

Estrada, E. (2008) Quantum-chemical foundations of the topological sub-structural molecular design. Journal of Physical Chemistry A, 112 (23). pp. 5208-5217. ISSN 1089-5639

2007

Knaup, J.M. and Hourahine, B. and Frauenheim, Th. (2007) Initial steps toward automating the fitting of DFTB E-rep(r). Journal of Physical Chemistry A, 111 (26). pp. 5637-5641. ISSN 1089-5639

Hourahine, B. and Sanna, S. and Aradi, B. and Kohler, C. and Niehaus, T. and Frauenheim, T. (2007) Self-Interaction and Strong Correlation in DFTB. Journal of Physical Chemistry A, 111 (26). pp. 5671-5677. ISSN 1089-5639

Aradi, B. and Hourahine, B. and Frauenheim, Th. (2007) DFTB+, a sparse matrix-based implementation of the DFTB method. Journal of Physical Chemistry A, 111 (26). pp. 5678-5684. ISSN 1089-5639

Sanna, Simone and Hourahine, B. and Gallauner, Th. and Frauenheim, Th. (2007) An efficient LDA+U based tight binding approach. Journal of Physical Chemistry A, 111 (26). pp. 5665-5670. ISSN 1089-5639

Kohler, Christof and Frauenheim, Thomas and Hourahine, Ben and Seifert, Gotthard and Sternberg, Michael (2007) Treatment of collinear and noncollinear electron spin within an approximate density functional based method. Journal of Physical Chemistry A, 111 (26). pp. 5622-5629. ISSN 1089-5639

2006

Cheesman, A. and Smith, J.A. and Ashfold, M.N.R. and Langford, N. and Wright, S. and Duxbury, G. (2006) Application of a quantum cascade laser for time-resolved, in situ probing of CH4/H2 and C2H2/H2 gas mixtures during microwave plasma enhanced chemical vapor deposition of diamond. Journal of Physical Chemistry A, 110 (8). 2821 -2828. ISSN 1089-5639

2005

Kosmidis, C. and Siozos, P. and Kaziannis, S. and Robson, L. and Ledingham, K.W.D. and McKenna, P. and Jaroszynski, D.A. (2005) Interaction mechanism of some alkyl iodides with femtosecond laser pulses. Journal of Physical Chemistry A, 109 (7). pp. 1279-1285. ISSN 1089-5639

2002

Tasker, A.D. and Robson, L. and Ledingham, K.W.D. and McCanny, T. and Hankin, S.M. and McKenna, P. and Kosmidis, C. and Jaroszynski, D.A. (2002) A high mass resolution study of the interaction of aromatic and nitro-aromatic molecules with intense laser fields. Journal of Physical Chemistry A, 106 (16). pp. 4005-4013. ISSN 1089-5639

2001

Marcinek, Andrzej and Zielonka, Jacek and Gebicki, Jerzy and Gordon, Charles M. and Dunkin, Ian R. (2001) Ionic liquids: novel media for characterisation of radical ions. Journal of Physical Chemistry A, 105 (40). pp. 9305-9309. ISSN 1089-5639

1999

Rankin, S E and Sefcik, J and McCormick, A V (1999) Trimethylethoxysilane liquid-phase hydrolysis equilibrium and dimerization kinetics : catalyst, non-ideal mixing, and the condensation route. Journal of Physical Chemistry A, 103 (21). pp. 4233-4241. ISSN 1089-5639