W.A. Sokalski
W.A. Sokalski
Verified email at pwr.edu.pl
Title
Cited by
Cited by
Year
Double-proton transfer in adenine− thymine and guanine− cytosine base pairs. A post-hartree− fock ab initio study
L Gorb, Y Podolyan, P Dziekonski, WA Sokalski, J Leszczynski
Journal of the American Chemical Society 126 (32), 10119-10129, 2004
2102004
Cumulative atomic multipole representation of the molecular charge distribution and its basis set dependence
WA Sokalski, RA Poirier
Chemical Physics Letters 98 (1), 86-92, 1983
2091983
An efficient procedure for decomposition of the SCF interaction energy into components with reduced basis set dependence
WA Sokalski, S Roszak, K Pecul
Chemical physics letters 153 (2-3), 153-159, 1988
1951988
Quantitative classification of covalent and noncovalent H-bonds
SJ Grabowski, WA Sokalski, E Dyguda, J Leszczyński
The Journal of Physical Chemistry B 110 (13), 6444-6446, 2006
1942006
How Short Can the H⊙⊙⊙ H Intermolecular Contact Be? New Findings that Reveal the Covalent Nature of Extremely Strong Interactions
SJ Grabowski, WA Sokalski, J Leszczynski
The Journal of Physical Chemistry A 109 (19), 4331-4341, 2005
1762005
Correlated molecular and cumulative atomic multipole moments
WA Sokalski, A Sawaryn
The Journal of chemical physics 87 (1), 526-534, 1987
1221987
Transition state stabilization and substrate strain in enzyme catalysis: ab initio QM/MM modelling of the chorismate mutase reaction
KE Ranaghan, L Ridder, B Szefczyk, WA Sokalski, JC Hermann, ...
Organic & biomolecular chemistry 2 (7), 968-980, 2004
1162004
Differential transition-state stabilization in enzyme catalysis: quantum chemical analysis of interactions in the chorismate mutase reaction and prediction of the optimalа…
B Szefczyk, AJ Mulholland, KE Ranaghan, WA Sokalski
Journal of the American Chemical Society 126 (49), 16148-16159, 2004
1022004
Nature of X−HиииH−Y Dihydrogen Bonds and X−Hиииσ Interactions
SJ Grabowski, WA Sokalski, J Leszczynski
The Journal of Physical Chemistry A 108 (27), 5823-5830, 2004
982004
The Possible Covalent Nature of N− H⊙⊙⊙ O Hydrogen Bonds in Formamide Dimer and Related Systems: An Ab Initio Study
SJ Grabowski, WA Sokalski, J Leszczynski
The Journal of Physical Chemistry A 110 (14), 4772-4779, 2006
962006
Improved SCF interaction energy decomposition scheme corrected for basis set superposition effect
WA Sokalski, S Roszak, PC Hariharan, JJ Kaufman
International Journal of Quantum Chemistry 23 (3), 847-854, 1983
961983
Efficient techniques for the decomposition of intermolecular interaction energy at SCF level and beyond
WA Sokalski, SM Roszak
Journal of Molecular Structure: THEOCHEM 234, 387-400, 1991
821991
Insights into enzyme catalysis from QM/MM modelling: transition state stabilization in chorismate mutase
KE Ranaghan, L Ridder, B Szefczyk, WA Sokalski, JC Hermann, ...
Molecular Physics 101 (17), 2695-2714, 2003
772003
Wide spectrum of H⋯ H interactions: van der Waals contacts, dihydrogen bonds and covalency
SJ Grabowski, WA Sokalski, J Leszczynski
Chemical Physics 337 (1-3), 68-76, 2007
702007
Is a πиииH+иииπ Complex Hydrogen Bonded?
SJ Grabowski, WA Sokalski, J Leszczynski
The Journal of Physical Chemistry A 108 (10), 1806-1812, 2004
672004
A self-consistent field interaction energy decomposition study of 12 hydrogen-bonded dimers
WA Sokalski, PC Hariharan, JJ Kaufman
The Journal of Physical Chemistry 87 (15), 2803-2810, 1983
631983
Optimal methods for calculation of the amount of intermolecular electron transfer
B Szefczyk, WA Sokalski, J Leszczynski
The Journal of chemical physics 117 (15), 6952-6958, 2002
602002
Computational Study of the Deamination Reaction of Cytosine with H2O and OH-
MH Almatarneh, CG Flinn, RA Poirier, WA Sokalski
The Journal of Physical Chemistry A 110 (26), 8227-8234, 2006
552006
Can H… σ, π… H+… σ and σ… H+… σ interactions be classified as H-bonded?
SJ Grabowski, WA Sokalski, J Leszczynski
Chemical physics letters 432 (1-3), 33-39, 2006
532006
Physical nature of ethidium and proflavine interactions with nucleic acid bases in the intercalation plane
KM Langner, P Kedzierski, WA Sokalski, J Leszczynski
The Journal of Physical Chemistry B 110 (19), 9720-9727, 2006
522006
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Articles 1–20