| 1 |
Approximate Force Constants from Uncoupled Self-Consistent Field Perturbation Theory Using Nonhybrid Density Functional Theory
Ni ZG, Wolinski K, Pulay P
Journal of Physical Chemistry A, 121(1), 348, 2017 |
| 2 |
Ultrafast Quantum Mechanics/Molecular Mechanics Monte Carlo simulations using generalized multipole polarizabilities
Janowski T, Wolinski K, Pulay P
Chemical Physics Letters, 530, 1, 2012 |
| 3 |
A Benchmark Comparison of sigma/sigma and pi/pi Dispersion: the Dimers of Naphthalene and Decalin, and Coronene and Perhydrocoronene
Janowski T, Pulay P
Journal of the American Chemical Society, 134(42), 17520, 2012 |
| 4 |
Convex-concave stacking of curved conjugated networks: Benchmark calculations on the corannulene dimer
Janowski T, Pulay P, Karunarathna AAS, Sygula A, Saebo S
Chemical Physics Letters, 512(4-6), 155, 2011 |
| 5 |
A Reliable and Efficient First Principles-Based Method for Predicting pK(a) Values. 1. Methodology
Zhang SM, Baker J, Pulay P
Journal of Physical Chemistry A, 114(1), 425, 2010 |
| 6 |
A Reliable and Efficient First Principles-Based Method for Predicting pK(a) Values. 2. Organic Acids
Zhang SM, Baker J, Pulay P
Journal of Physical Chemistry A, 114(1), 432, 2010 |
| 7 |
High accuracy benchmark calculations on the benzene dimer potential energy surface
Janowski T, Pulay P
Chemical Physics Letters, 447(1-3), 27, 2007 |
| 8 |
The interpretation of compliance constants and their suitability for characterizing hydrogen bonds and other weak interactions
Baker J, Pulay P
Journal of the American Chemical Society, 128(35), 11324, 2006 |
| 9 |
Ligand redox effects in the synthesis, electronic structure, and reactivity of an alkyl-alkyl cross-coupling catalyst
Jones GD, Martin JL, McFarland C, Allen OR, Hall RE, Haley AD, Brandon RJ, Konovalova T, Desrochers PJ, Pulay P, Vicic DA
Journal of the American Chemical Society, 128(40), 13175, 2006 |
| 10 |
Importance of tensor asymmetry for the analysis of H-2 NMR spectra from deuterated aromatic rings
Pulay P, Scherer EM, van der Wel PCA, Koeppe RE
Journal of the American Chemical Society, 127(49), 17488, 2005 |
