| Structure and IR Spectrum of Phenylalanyl–Glycyl–Glycine Tripetide in the Gas‐Phase: IR/UV Experiments, Ab Initio Quantum Chemical Calculations, and Molecular Dynamic Simulations D Řeha, H Valdes, J Vondrášek, P Hobza, A Abu‐Riziq, B Crews, ... Chemistry–A European Journal 11 (23), 6803-6817, 2005 | 188 | 2005 |
| Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field H Valdes, K Pluháčková, M Pitonák, J Řezáč, P Hobza Physical Chemistry Chemical Physics 10 (19), 2747-2757, 2008 | 184 | 2008 |
| Quantum chemical benchmark energy and geometry database for molecular clusters and complex molecular systems (www. begdb. com): a users manual and examples J Řezáč, P Jurečka, KE Riley, J Černý, H Valdes, K Pluháčková, K Berka, ... Collection of Czechoslovak Chemical Communications 73 (10), 1261-1270, 2008 | 168 | 2008 |
| Stabilization energies of the hydrogen-bonded and stacked structures of nucleic acid base pairs in the crystal geometries of CG, AT, and AC DNA steps and in the NMR geometry of … I Da̧bkowska, HV Gonzalez, P Jurečka, P Hobza The Journal of Physical Chemistry A 109 (6), 1131-1136, 2005 | 138 | 2005 |
| Chemoselective Intramolecular Functionalization of Methyl Groups in Nonconstrained Molecules Promoted by N-Iodosulfonamides NR Paz, D Rodríguez-Sosa, H Valdes, R Marticorena, D Melian, ... Organic letters 17 (10), 2370-2373, 2015 | 83 | 2015 |
| Resolution of identity density functional theory augmented with an empirical dispersion term (RI-DFT-D): a promising tool for studying isolated small peptides J Černý, P Jurecˇka, P Hobza, H Valdes The Journal of Physical Chemistry A 111 (6), 1146-1154, 2007 | 80 | 2007 |
| Evaluation of the intramolecular basis set superposition error in the calculations of larger molecules: [n]helicenes and Phe‐Gly‐Phe tripeptide H Valdés, V Klusák, M Pitoňák, O Exner, I Starý, P Hobza, L Rulíšek Journal of computational chemistry 29 (6), 861-870, 2008 | 77 | 2008 |
| Structure of isolated tryptophyl-glycine dipeptide and tryptophyl-glycyl-glycine tripeptide: Ab initio SCC-DFTB-D molecular dynamics simulations and high-level correlated ab … H Valdes, D Řeha, P Hobza The Journal of Physical Chemistry B 110 (12), 6385-6396, 2006 | 69 | 2006 |
| Benchmark RI-MP2 database of nucleic acid base trimers: performance of different density functional models for prediction of structures and binding energies M Kabeláč, H Valdes, EC Sherer, CJ Cramer, P Hobza Physical Chemistry Chemical Physics 9 (36), 5000-5008, 2007 | 67 | 2007 |
| Potential‐Energy and Free‐Energy Surfaces of Glycyl‐Phenylalanyl‐Alanine (GFA) Tripeptide: Experiment and Theory H Valdes, V Spiwok, J Rezac, D Reha, AG Abo‐Riziq, MS de Vries, ... Chemistry–A European Journal 14 (16), 4886-4898, 2008 | 59 | 2008 |
| Experimental and Theoretical Investigation of the Aromatic− Aromatic Interaction in Isolated Capped Dipeptides E Gloaguen, H Valdes, F Pagliarulo, R Pollet, B Tardivel, P Hobza, ... The Journal of Physical Chemistry A 114 (9), 2973-2982, 2010 | 58 | 2010 |
| Ketone–Alcohol Hydrogen‐Transfer Equilibria: Is the Biooxidation of Halohydrins Blocked? FR Bisogno, E García‐Urdiales, H Valdés, I Lavandera, W Kroutil, ... Chemistry–A European Journal 16 (36), 11012-11019, 2010 | 52 | 2010 |
| Cyanides and isocyanides of first-row transition metals: molecular structure, bonding, and isomerization barriers VM Rayón, P Redondo, H Valdés, C Barrientos, A Largo The Journal of Physical Chemistry A 111 (28), 6334-6344, 2007 | 52 | 2007 |
| Monoligand Zn (II) complexes: Ab initio benchmark calculations and comparison with density functional theory methodologies VM Rayón, H Valdés, N Díaz, D Suárez Journal of Chemical Theory and Computation 4 (2), 243-256, 2008 | 49 | 2008 |
| Non-standard base pairing and stacked structures in methyl xanthine clusters MP Callahan, Z Gengeliczki, N Svadlenak, H Valdes, P Hobza, ... Physical Chemistry Chemical Physics 10 (19), 2819-2826, 2008 | 44 | 2008 |
| Ab Initio Study on the (OCS)2·CO2 van der Waals Trimers H Valdés, JA Sordo The Journal of Physical Chemistry A 106 (15), 3690-3701, 2002 | 39 | 2002 |
| Density-functional, density-functional tight-binding, and wave function calculations on biomolecular systems T Kubař, P Jurecka, J Černý, J Řezáč, M Otyepka, H Valdés, P Hobza The Journal of Physical Chemistry A 111 (26), 5642-5647, 2007 | 38 | 2007 |
| Ab initio and DFT studies on van der Waals trimers: The OCS · (CO2)2 complexes H Valdés, JA Sordo Journal of computational chemistry 23 (4), 444-455, 2002 | 37 | 2002 |
| The performance of the multireference Brillouin–Wigner coupled cluster singles and doubles method on the insertion of Be into H2 J Pittner, HV Gonzalez, RJ Gdanitz, P Čársky Chemical physics letters 386 (1-3), 211-215, 2004 | 36 | 2004 |
| Water adsorption and dissociation on gold catalysts supported on anatase-TiO2 (101) H Valdés, LM Molina, JA Alonso Applied Surface Science 487, 244-252, 2019 | 33 | 2019 |
