Items where Author is "Bakó, Imre "

Article

Pothoczki, Szilvia and Pethes, Ildikó and Pusztai, László and Temleitner, László and Csókás, Dániel and Kohara, Shinji and Ohara, Koji and Bakó, Imre (2021) Hydrogen bonding and percolation in propan-2-ol – Water liquid mixtures: X-ray diffraction experiments and computer simulations. JOURNAL OF MOLECULAR LIQUIDS, 329. ISSN 0167-7322

Bakó, Imre and Csókás, Dániel and Pothoczki, Szilvia (2021) Molecular aggregation in liquid water: Laplace spectra and spectral clustering of H-bonded network. JOURNAL OF MOLECULAR LIQUIDS, 321. ISSN 0167-7322

Bakó, Imre and Csókás, Dániel and Mayer, István and Pothoczki, Szilvia and Pusztai, László (2021) The influence of cations on the dipole moments of neighboring polar molecules. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 121. ISSN 0020-7608

Berta, Dénes and Ferenc, Dávid and Bakó, Imre and Madarász, Ádám (2020) Nuclear Quantum Effects from the Analysis of Smoothed Trajectories: Pilot Study for Water. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16 (5). pp. 3316-3334. ISSN 1549-9618

Bakó, Imre and Daru, János and Pothoczki, Szilvia and Pusztai, László and Hermansson, Kersti (2019) Effects of H-bond asymmetry on the electronic properties of liquid water – An AIMD analysis. JOURNAL OF MOLECULAR LIQUIDS, 293. No.-111579. ISSN 0167-7322

Pothoczki, Szilvia and Pusztai, László and Bakó, Imre (2019) Molecular Dynamics Simulation Studies of the Temperature-Dependent Structure and Dynamics of Isopropanol–Water Liquid Mixtures at Low Alcohol Content. JOURNAL OF PHYSICAL CHEMISTRY B - CONDENSED MATTER MATERIALS SURFACES INTERFACES AND BIOPHYSICAL, 123. pp. 7599-7610. ISSN 1520-6106

Pothoczki, Szilvia and Pusztai, László and Bakó, Imre (2018) Temperature dependent dynamics in water-ethanol liquid mixtures. JOURNAL OF MOLECULAR LIQUIDS, 271. pp. 571-579. ISSN 0167-7322

Bakó, Imre and Pethes, Ildikó and Pothoczki, Szilvia and Pusztai, László (2018) Temperature dependent network stability in simple alcohols and pure water: The evolution of Laplace spectra. JOURNAL OF MOLECULAR LIQUIDS, 273. pp. 670-675. ISSN 0167-7322

Bakó, Imre and Lábas, Anikó and Hermansson, Kersti and Bencsura, Ákos and Oláh, Julianna (2017) How can we detect hydrogen bond local cooperativity in liquid water: a simulation study. JOURNAL OF MOLECULAR LIQUIDS, 245. pp. 140-146. ISSN 0167-7322

Lábas, Anikó and Bakó, Imre and Oláh, Julianna (2017) Hydration sphere structure of proteins: a theoretical study. JOURNAL OF MOLECULAR LIQUIDS, 238. pp. 462-469. ISSN 0167-7322

Mayer, István and Bakó, Imre (2017) Many-Body Energy Decomposition with Basis Set Superposition Error Corrections. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13 (5). pp. 1883-1886. ISSN 1549-9618

Bakó, Imre and Oláh, Julianna and Lábas, Anikó and Bálint, Szabolcs and Pusztai, László (2017) Water-Formamide Mixtures: Topology of the Hydrogen-Bonded Network. JOURNAL OF MOLECULAR LIQUIDS, 228. pp. 25-31. ISSN 0167-7322

Bakó, Imre and Mayer, István (2016) Hierarchy of the Collective Effects in Water Clusters. JOURNAL OF PHYSICAL CHEMISTRY A, 120 (4). pp. 631-638. ISSN 1089-5639

Bakó, Imre and Mayer, István (2016) On Dipole Moments and Hydrogen Bond Identification in Water Clusters. JOURNAL OF PHYSICAL CHEMISTRY A, 120 (25). pp. 4408-4417. ISSN 1089-5639

Lábas, Anikó and Krámos, Balázs and Bakó, Imre and Oláh, Julianna (2015) Accurate modeling of cation–π interactions in enzymes: a case study on the CDPCho:phosphocholine cytidylyltransferase complex. STRUCTURAL CHEMISTRY. pp. 1-13. ISSN 1040-0400

Mitev, Pavlin D. and Bakó, Imre and Eriksson, Anders and Hermansson, Kersti (2014) Large polarization but small electron transfer for water around Al 3+ in a highly hydrated crystal. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16 (20). pp. 9351-9363. ISSN 1463-9076

Radnai, Tamás and Bálint, S. and Bakó, Imre and Megyes, Tünde and Grósz, Tamás and Pallagi, A. and Peintler, G. and Pálinkó, I. and Sipos, P. (2014) The Structure of Hyperalkaline Aqueous Solutions Containing High Concentrations of Gallium - a Solution X-ray Diffraction and Computational Study. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16. pp. 4023-4032. ISSN 1463-9076

Bajnóczi, Éva G. and Pálinkó, István and Bálint, Szabolcs and Bakó, Imre and Sipos, Pál and Perssone, Ingmar (2014) The Structure of Pb(II) Ion in Hyper-Alkaline Aqueous Solution. DALTON TRANSACTIONS, 43 (46). pp. 17539-17543. ISSN 1477-9226

Bakó, Imre and Pálinkás, Gábor and Grósz, Tamás and Bálint, Szabolcs and Tóth, Gergely and Radnai, Tamás (2014) A new approach to the determination of the uncertainty in neutron diffraction experiments with isotopic substitution method. JOURNAL OF MOLECULAR LIQUIDS, 198. pp. 5-10. ISSN 0167-7322

Bakó, Imre and Stirling, András and Mayer, István (2013) Extracting Chemical Information from Plane Wave Calculations by a 3D "Fuzzy Atoms" Analysis. Chemical Physics Letters. ISSN 0009-2614

Bakó, Imre and Bencsura, Ákos and Hermannson, Kersti and Bálint, Szabolcs and Grósz, Tamás and Oláh, Julianna (2013) Hydrogen bond network topology in liquid water and methanol: a graph theory approach. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15 (36). pp. 15163-15171. ISSN 1463-9076

Rokob, Tibor András and Bakó, Imre and Stirling, András and Hamza, Andrea and Pápai, Imre (2013) Reactivity Models of Hydrogen Activation by Frustrated Lewis Pairs: Synergistic Electron Transfers or Polarization by Electric Field? Journal of the American Chemical Society, 135 (11). pp. 4425-4437. ISSN 0002-7863 (print), 1520-5126 (online)

Bakó, Imre and Grósz, Tamás and Bálint, Szabolcs and Pálinkás, Gábor (2013) The uncertainty in neutron diffraction results caused by solving systems of linear equations to compute the partial structural features. Z. Naturforsch. 68a, 85-90 (2013), 68a. pp. 85-90. ISSN 0932-0784

Lukovits, István and Bakó, Imre and Shaban, Abdul and Kálmán, Erika (1998) Polynomial model of the inhibition mechanism of thiourea derivatives. ELECTROCHIMICA ACTA, 43 (1-2). pp. 131-136. ISSN 0013-4686

Kálmán, Erika and Várhegyi, Barna and Felhősi, Ilona and Bakó, Imre and Pálinkás, Gábor and Kármánné Herr, Franciska and Shaban, Abdul (1996) Az 1-hidroxi-etán-1,1-difoszfonsav korróziós inhibiciós hatása I. MAGYAR KÉMIAI FOLYÓIRAT, 102. pp. 211-216. ISSN 0025-0155

Monograph

Bakó, Imre and Bálint, Szabolcs and Radnai, Tamás (2012) Cinkiont tartalmazó oldatok és felületek szerkezetkutatása = Investigation of zinc containing solutions and surfaces. Project Report. OTKA.

Radnai, Tamás and Bakó, Imre and Megyes, Tünde Júlia (2007) Kalcium ion szolvátok és komplexek oldatkémiai vizsgálata = Solution chemistry study of the solvation and complexation of calcium ion. Project Report. OTKA.