Stacking interactionsHOBZA, Pavel.PCCP. Physical chemistry chemical physics (Print). 2008, Vol 10, Num 19, issn 1463-9076, 293 p.Serial Issue

The H-index unambiguously discriminates between hydrogen bonding and improper blue-shifting hydrogen bondingHOBZA, Pavel.PCCP. Physical chemistry chemical physics (Print). 2001, Vol 3, Num 13, pp 2555-2556, issn 1463-9076Article

Nature and magnitude of aromatic stacking of nucleic acid basesSPONER, Jiri; RILEY, Kevin E; HOBZA, Pavel et al.PCCP. Physical chemistry chemical physics (Print). 2008, Vol 10, Num 19, pp 2595-2610, issn 1463-9076, 16 p.Article

True stabilization energies for the optimal Planar hydrogen-bonded and stacked structures of guanine...cytosine, adenine...thymine, and their 9- and 1-methyl derivatives: Complete basis set calculations at the MP2 and CCSD(T) levels and comparison with experimentJURECKA, Petr; HOBZA, Pavel.Journal of the American Chemical Society. 2003, Vol 125, Num 50, pp 15608-15613, issn 0002-7863, 6 p.Article

The relative roles of electrostatics and dispersion in the stabilization of halogen bondsRILEY, Kevin E; HOBZA, Pavel.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 41, pp 17742-17751, issn 1463-9076, 10 p.Article

Theoretical Study on the Complexes of Benzene with Isoelectronic Nitrogen-Containing HeterocyclesWEIZHOU WANG; HOBZA, Pavel.ChemPhysChem (Print). 2008, Vol 9, Num 7, pp 1003-1009, issn 1439-4235, 7 p.Article

On the nature of the surprisingly small (red) shift in the halothane···acetone complexPLUHACKOVA, Kristyna; HOBZA, Pavel.ChemPhysChem (Print). 2007, Vol 8, Num 9, pp 1352-1356, issn 1439-4235, 5 p.Article

Why is the N₁-H stretch vibration frequency of guanine shifted upon dimerization to the red and the amino N-H stretch vibration frequency to the blue?HOBZA, Pavel; SPIRKO, Vladimir.PCCP. Physical chemistry chemical physics (Print). 2003, Vol 5, Num 6, pp 1290-1294, issn 1463-9076, 5 p.Article

The excited states of π-stacked 9-methyladenine oligomers : a TD-DFT study in aqueous solutionIMPROTA, Roberto.PCCP. Physical chemistry chemical physics (Print). 2008, Vol 10, Num 19, pp 2656-2664, issn 1463-9076, 9 p.Article

On the convergence of the (ΔE^CCSD(T) - ΔE^MP2) term for complexes with multiple H-bondsJURECKA, Petr; HOBZA, Pavel.Chemical physics letters. 2002, Vol 365, Num 1-2, pp 89-94, issn 0009-2614, 6 p.Article

Toward true DNA base-stacking energies: MP2, CCSD(T), and complete basis set calculationsHOBZA, Pavel; SPONER, Jiri.Journal of the American Chemical Society. 2002, Vol 124, Num 39, pp 11802-11808, issn 0002-7863, 7 p.Article

Strength and Character of Halogen Bonds in Protein―Ligand Complexes: Published as part of the Crystal Growth & Design virtual special issue on Halogen Bonding in Crystal Engineering: Fundamentals and ApplicationsRILEY, Kevin E; HOBZA, Pavel.Crystal growth & design. 2011, Vol 11, Num 10, pp 4272-4278, issn 1528-7483, 7 p.Article

The X3LYP extended density functional accurately describes H-bonding but fails completely for stackingCERNY, Jiri; HOBZA, Pavel.PCCP. Physical chemistry chemical physics (Print). 2005, Vol 7, Num 8, pp 1624-1626, issn 1463-9076, 3 p.Article

A post-SCF complete basis set study on the recognition patterns of uracil and cytosine by aromatic and π-aromatic stacking interactions with amino acid residuesCYSEWSKI, Piotr.PCCP. Physical chemistry chemical physics (Print). 2008, Vol 10, Num 19, pp 2636-2645, issn 1463-9076, 10 p.Article

Hydration and stability of nucleic acid bases and base pairsKABELAC, Martin; HOBZA, Pavel.PCCP. Physical chemistry chemical physics (Print). 2007, Vol 9, Num 8, pp 903-917, issn 1463-9076, 15 p.Article

Theoretical investigations into the blue-shifting hydrogen bond in benzene complexesSPIRKO, Vladimir; HOBZA, Pavel.ChemPhysChem (Print). 2006, Vol 7, Num 3, pp 640-643, issn 1439-4235, 4 p.Article

Non-covalent interactions in biomacromoleculesCERNY, Jiri; HOBZA, Pavel.PCCP. Physical chemistry chemical physics (Print). 2007, Vol 9, Num 39, pp 5291-5303, issn 1463-9076, 13 p.Article

The dihydrogen bond in X₃C-H...H-M complexes (X = F, Cl, Br; M = Li, Na, k). A correlated quantum chemical ab initio and density functional theory studyZIERKIEWICZ, Wiktor; HOBZA, Pavel.PCCP. Physical chemistry chemical physics (Print). 2004, Vol 6, Num 23, pp 5288-5296, issn 1463-9076, 9 p.Article

Benchmark database on isolated small peptides containing an aromatic side chain : comparison between wave function and density functional theory methods and empirical force fieldVALDES, Haydee; PLUHCKOVA, Kristyna; PITONAK, Michal et al.PCCP. Physical chemistry chemical physics (Print). 2008, Vol 10, Num 19, pp 2747-2757, issn 1463-9076, 11 p.Article

Competition between stacking and hydrogen bonding : theoretical study of the phenol···Ar cation and neutral complex and comparison to experimentCERNY, Jiri; XIN TONG; HOBZA, Pavel et al.PCCP. Physical chemistry chemical physics (Print). 2008, Vol 10, Num 19, pp 2780-2784, issn 1463-9076, 5 p.Article

The performance of MP2.5 and MP2.X methods for nonequilibrium geometries of molecular complexesRILEY, Kevin E; REZAC, Jan; HOBZA, Pavel et al.PCCP. Physical chemistry chemical physics (Print). 2012, Vol 14, Num 38, pp 13187-13193, issn 1463-9076, 7 p.Article

Halogen bonded complexes between volatile anaesthetics (chloroform, halothane, enflurane, isoflurane) and formaldehyde: a theoretical studyZIERKIEWICZ, Wiktor; WIECZOREK, Robert; HOBZA, Pavel et al.PCCP. Physical chemistry chemical physics (Print). 2011, Vol 13, Num 11, pp 5105-5113, issn 1463-9076, 9 p.Article

Spin-component scaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactionsPITONAK, Michal; REZAC, Jan; HOBZA, Pavel et al.PCCP. Physical chemistry chemical physics (Print). 2010, Vol 12, Num 33, pp 9611-9614, issn 1463-9076, 4 p.Article

Performance of the DFT-D method, paired with the PCM implicit solvation model, for the computation of interaction energies of solvated complexes of biological interestRILEY, Kevin E; VONDRAOEK, Jiri; HOBZA, Pavel et al.PCCP. Physical chemistry chemical physics (Print). 2007, Vol 9, Num 41, pp 5555-5560, issn 1463-9076, 6 p.Article

Study of the nature of improper blue-shifting hydrogen bonding and standard hydrogen bonding in the X₃CH...OH₂ and XH...OH₂ complexes (X = F, Cl, Br, I): A correlated ab initio studyZIERKIEWICZ, Wiktor; MICHALSKA, Danuta; HAVLAS, Zdenek et al.ChemPhysChem (Print). 2002, Vol 3, Num 6, pp 511-518, issn 1439-4235Article