Pavel Hobza (P Hobza)

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 39

Top Topics

Density Functional Theory

Walled Carbon Nanotubes

Molecular Dynamics

Perovskite Solar Cells

Top Venues

Chemphyschem : a European journal of chemical physics and physical chemistry

Physical chemistry chemical physics : PCCP

Angewandte Chemie (International ed. in English)

Journal of chemical theory and computation

This page only lists publications with an associated author ORCID identifier.

Publications

Maximilián Lamanec, Jitka Zienertová, Matej Špeťko, Dana Nachtigallová, Pavel Hobza
Similarities and Differences of Hydridic and Protonic Hydrogen Bonding. Chemphyschem : a European journal of chemical physics and physical chemistry 25 (17) (2024)
Amrit Sarmah, Pavel Hobza, Asit K Chandra, Sivaprasad Mitra, Takahito Nakajima
Many-body Effects on Electronic Transport in Molecular Junctions: A Quantum Perspective. Chemphyschem : a European journal of chemical physics and physical chemistry 25 (11) (2024)
Debashree Manna, Rabindranath Lo, Jaroslav Vacek, Vijay Madhav Miriyala, Petr Bouř, Tao Wu, Zuzana Osifová, Dana Nachtigallová, Martin Dračinský, Pavel Hobza
The Stability of Hydrogen-Bonded Ion-Pair Complex Unexpectedly Increases with Increasing Solvent Polarity. Angewandte Chemie (International ed. in English) (2024)
Debashree Manna, Rabindranath Lo, Jaroslav Vacek, Vijay Madhav Miriyala, Petr Bouř, Tao Wu, Zuzana Osifová, Dana Nachtigallová, Martin Dračinský, Pavel Hobza
The Stability of Hydrogen-Bonded Ion-Pair Complex Unexpectedly Increases with Increasing Solvent Polarity. Angewandte Chemie (International ed. in English) 63 (20) (2024)
Amrit Sarmah, Pavel Hobza, Asit K Chandra, Sivaprasad Mitra, Takahito Nakajima
Many-body Effects on Electronic Transport in Molecular Junctions: A Quantum Perspective. Chemphyschem : a European journal of chemical physics and physical chemistry 25 (11) (2024)
Maximilián Lamanec, Jitka Zienertová, Matej Špeťko, Dana Nachtigallová, Pavel Hobza
Similarities and Differences of Hydridic and Protonic Hydrogen Bonding. Chemphyschem : a European journal of chemical physics and physical chemistry (2024)
Pynskhemborlang T Phanrang, Jahnabi Upadhyaya, Asit K Chandra, Amrit Sarmah, Pavel Hobza, Kripamoy Aguan, Sivaprasad Mitra
Bio-Nano Synergy in Therapeutic Applications: Drug-Graphene Oxide Nanocomposites for Modulated Acetylcholinesterase Inhibition and Radical Scavenging. The journal of physical chemistry. B 128 (30) (2024)
Pynskhemborlang T Phanrang, Jahnabi Upadhyaya, Asit K Chandra, Amrit Sarmah, Pavel Hobza, Kripamoy Aguan, Sivaprasad Mitra
Bio-Nano Synergy in Therapeutic Applications: Drug-Graphene Oxide Nanocomposites for Modulated Acetylcholinesterase Inhibition and Radical Scavenging. The journal of physical chemistry. B (2024)
Maximilián Lamanec, Jitka Zienertová, Matej Špeťko, Dana Nachtigallová, Pavel Hobza
Similarities and Differences of Hydridic and Protonic Hydrogen Bonding. Chemphyschem : a European journal of chemical physics and physical chemistry 25 (17) (2024)
Amrit Sarmah, Pavel Hobza, Asit K Chandra, Sivaprasad Mitra, Takahito Nakajima
Many-body Effects on Electronic Transport in Molecular Junctions: A Quantum Perspective. Chemphyschem : a European journal of chemical physics and physical chemistry (2024)
Rabindranath Lo, Debashree Manna, Vijay Madhav Miriyala, Dana Nachtigallová, Pavel Hobza
Trends in the stability of covalent dative bonds with variable solvent polarity depend on the charge transfer in the Lewis electron-pair system. Physical chemistry chemical physics : PCCP (2023)
Benjamin Mallada, Martin Ondráček, Maximilián Lamanec, A Gallardo, A Jiménez-Martín, Bruno de la Torre, Pavel Hobza, Pavel Jelínek
Visualization of π-hole in molecules by means of Kelvin probe force microscopy. Nature communications 14 (1) (2023)
Debashree Manna, Rabindranath Lo, Vijay Madhav Miriyala, Dana Nachtigallová, Zdeněk Trávníček, Pavel Hobza
Impact of dielectric constant of solvent on the formation of transition metal-ammine complexes. Journal of computational chemistry (2023)
Svatopluk Civiš, Maximilián Lamanec, Vladimír Špirko, Jiří Kubišta, Matej Špet'ko, Pavel Hobza
Hydrogen Bonding with Hydridic Hydrogen-Experimental Low-Temperature IR and Computational Study: Is a Revised Definition of Hydrogen Bonding Appropriate? Journal of the American Chemical Society (2023)
Vijay Madhav Miriyala, Rabindranath Lo, Petr Bouř, Tau Wu, Dana Natchigallová, Pavel Hobza
Unexpected Strengthening of the H-Bond Complexes in a Polar Solvent Due to a More Efficient Solvation of the Complex Compared to Isolated Monomers. The journal of physical chemistry. A 126 (43) (2022)
Rabindranath Lo, Debashree Manna, Pavel Hobza
P-Doped graphene-C 60 nanocomposite: a donor-acceptor complex with a P-C dative bond. Chemical communications (Cambridge, England) 58 (7) (2022)
Rabindranath Lo, Anna Mašínová, Maximilián Lamanec, Dana Natchigallová, Pavel Hobza
The unusual stability of H-bonded complexes in solvent caused by greater solvation energy of complex compared to those of isolated fragments. Journal of computational chemistry (2022)
Rabindranath Lo, Debashree Manna, Maximilián Lamanec, Martin Dračínský, Petr Bouř, Tao Wu, Guillaume Bastien, Jiří Kaleta, Vijay Madhav Miriyala, Vladimír Špirko, Anna Mašínová, Dana Nachtigallová, Pavel Hobza
The stability of covalent dative bond significantly increases with increasing solvent polarity. Nature communications 13 (1) (2022)
Benjamin Mallada, Aurelio Gallardo, Maximilián Lamanec, Bruno de la Torre, Vladimír Špirko, Pavel Hobza, Pavel Jelínek
Real-space imaging of anisotropic charge of σ-hole by means of Kelvin probe force microscopy. Science (New York, N.Y.) 374 (6569) (2021)
Rabindranath Lo, Debashree Manna, Maximilián Lamanec, Weizhou Wang, Aristeidis Bakandritsos, Martin Dračínský, Radek Zboril, Dana Natchigallová, Pavel Hobza
Addition Reaction between Piperidine and C60 to Form 1,4-Disubstituted C60 Proceeds through van der Waals and Dative Bond Complexes: Theoretical and Experimental Study. Journal of the American Chemical Society 143 (29) (2021)
Tomáš Otava, Michal Šála, Fengling Li, Jindřich Fanfrlík, Kanchan Devkota, Sumera Perveen, Irene Chau, Paknoosh Pakarian, Pavel Hobza, Masoud Vedadi, Evzen Boura, Radim Nencka
The Structure-Based Design of SARS-CoV-2 nsp14 Methyltransferase Ligands Yields Nanomolar Inhibitors. ACS infectious diseases 7 (8) (2021)
Rabindranath Lo, Debashree Manna, Pavel Hobza
Cyclo[n]carbons Form Strong N → C Dative/Covalent Bonds with Piperidine. The journal of physical chemistry. A 125 (14) (2021)
Adam Pecina, Saltuk M Eyrilmez, Cemal Köprülüoğlu, Vijay Madhav Miriyala, Martin Lepsik, Jindřich Fanfrlík, Jan Řezáč, Pavel Hobza
SQM/COSMO Scoring Function: Reliable Quantum-Mechanical Tool for Sampling and Ranking in Structure-Based Drug Design. ChemPlusChem 85 (11) (2020)
Amrit Sarmah, Pavel Hobza
Mechanical force-induced manipulation of electronic conductance in a spin-crossover complex: a simple approach to molecular electronics. Nanoscale advances 2 (7) (2020)
Adam Pecina, Saltuk M Eyrilmez, Cemal Köprülüoğlu, Vijay Madhav Miriyala, Martin Lepsik, Jindřich Fanfrlík, Jan Řezáč, Pavel Hobza
SQM/COSMO Scoring Function: Reliable Quantum-Mechanical Tool for Sampling and Ranking in Structure-Based Drug Design. ChemPlusChem 85 (11) (2020)
Andrej Antalík, Dana Natchigallová, Rabindranath Lo, Mikuláš Matoušek, Jakub Lang, Örs Legeza, Jiří Pittner, Pavel Hobza, Libor Veis
Ground state of the Fe(ii)-porphyrin model system corresponds to quintet: a DFT and DMRG-based tailored CC study. Physical chemistry chemical physics : PCCP 22 (30) (2020)
Maximilián Lamanec, Rabindranath Lo, Dana Natchigallová, Aristeidis Bakandritsos, Elmira Mohammadi, Martin Dračínský, Radek Zboril, Pavel Hobza, Weizhou Wang
The Existence of a N→C Dative Bond in the C60 -Piperidine Complex. Angewandte Chemie (International ed. in English) 60 (4) (2020)
Jindřich Fanfrlík, Adam Pecina, Jan Řezáč, Martin Lepsik, Menyhárt-Botond Sárosi, Drahomír Hnyk, Pavel Hobza
Benchmark Data Sets of Boron Cluster Dihydrogen Bonding for the Validation of Approximate Computational Methods. Chemphyschem : a European journal of chemical physics and physical chemistry 21 (23) (2020)
Ondřej Groborz, Lenka Poláková, Kristýna Kolouchová, Pavel Švec, Lenka Loukotová, Vijay Madhav Miriyala, Pavla Francová, Jan Kučka, Jan Krijt, Petr Páral, Martin Báječný, Tomáš Heizer, Radek Pohl, David Dunlop, Jiří Czernek, Luděk Šefc, Jiří Beneš, Petr Štěpánek, Pavel Hobza, Martin Hrubý
Chelating Polymers for Hereditary Hemochromatosis Treatment. Macromolecular bioscience 20 (12) (2020)
Saltuk M Eyrilmez, Cemal Köprülüoğlu, Jan Řezáč, Pavel Hobza
Impressive Enrichment of Semiempirical Quantum Mechanics-Based Scoring Function: HSP90 Protein with 4541 Inhibitors and Decoys. Chemphyschem : a European journal of chemical physics and physical chemistry 20 (21) (2019)
Saltuk M Eyrilmez, Cemal Köprülüoğlu, Jan Řezáč, Pavel Hobza
Impressive Enrichment of Semiempirical Quantum Mechanics-Based Scoring Function: HSP90 Protein with 4541 Inhibitors and Decoys. Chemphyschem : a European journal of chemical physics and physical chemistry 20 (21) (2019)
Dana Nachtigallová, Andrej Antalík, Rabindranath Lo, Robert Sedlák, Debashree Manna, Jiří Tuček, Juri Ugolotti, Libor Veis, Örs Legeza, Jiří Pittner, Radek Zbořil, Pavel Hobza
An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet Ground-State: A Nexus between Theory and Experiment. Chemistry (Weinheim an der Bergstrasse, Germany) 24 (51) (2018)
Olga A Stasyuk, Robert Sedlak, Célia Fonseca Guerra, Pavel Hobza
Comparison of the DFT-SAPT and Canonical EDA Schemes for the Energy Decomposition of Various Types of Noncovalent Interactions. Journal of chemical theory and computation 14 (7) (2018)
Amrit Sarmah, Pavel Hobza
Understanding the non-covalent interaction mediated modulations on the electronic structure of quasi-zero-dimensional graphene nanoflakes. Physical chemistry chemical physics : PCCP 20 (27) (2018)
Maurizio Becucci, Federico Mazzoni, Giangaetano Pietraperzia, Jan Řezáč, Dana Natchigallová, Pavel Hobza
Non-covalent interactions in anisole-(CO2)n (n = 1, 2) complexes. Physical chemistry chemical physics : PCCP 19 (34) (2018)
Amrit Sarmah, Pavel Hobza
Sequential BN-doping induced tuning of electronic properties in zigzag-edged graphene nanoribbons: a computational approach. RSC advances 8 (20) (2018)
František Karlický, Eva Otyepková, Rabindranath Lo, Michal Pitoňák, Petr Jurečka, Martin Pykal, Pavel Hobza, Michal Otyepka
Adsorption of Organic Molecules to van der Waals Materials: Comparison of Fluorographene and Fluorographite with Graphene and Graphite. Journal of chemical theory and computation 13 (3) (2017)
Olga A Stasyuk, David Jakubec, Jiri Vondrasek, Pavel Hobza
Noncovalent Interactions in Specific Recognition Motifs of Protein-DNA Complexes. Journal of chemical theory and computation 13 (2) (2017)
Adam Pecina, Susanta Haldar, Jindřich Fanfrlík, René Meier, Jan Řezáč, Martin Lepšík, Pavel Hobza
SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein-Ligand Poses. Journal of chemical information and modeling 57 (2) (2017)