Antonio Bauzá (Antonio Bauza)

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 73

Top Topics

Density Functional Theory

Top Venues

Physical chemistry chemical physics : PCCP

International journal of molecular sciences

Molecules (Basel, Switzerland)

Inorganic chemistry

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

Publications

María de Las Nieves Piña, Antonio Bauzá
Diphenylene Iodonium as a Prominent Halogen Bond Donor: The Case of Human Monoamine Oxidase B. Chemphyschem : a European journal of chemical physics and physical chemistry (2024)
María de Las Nieves Piña, Alberto León, Antonio Frontera, Jeroni Morey, Antonio Bauzá
Using Hybrid PDI-Fe 3 O 4 Nanoparticles for Capturing Aliphatic Alcohols: Halogen Bonding vs. Lone Pair-π Interactions. International journal of molecular sciences 25 (12) (2024)
Sergi Burguera, Antonio Bauzá, Antonio Frontera
A novel approach for estimating the strength of argentophilic and aurophilic interactions using QTAIM parameters. Physical chemistry chemical physics : PCCP 26 (23) (2024)
Sergi Burguera, María de Las Nieves Piña, Antonio Bauzá
On the influence of metal nanoparticle and π-system sizes in the stability of noncovalent adducts: a theoretical study. Physical chemistry chemical physics : PCCP (2024)
Sergi Burguera, Akshay Kumar Sahu, Michael Jordan Chávez Romero, Himansu S Biswal, Antonio Bauzá
Manganese matere bonds in biological systems: PDB inspection and DFT calculations. Physical chemistry chemical physics : PCCP (2024)
Sergi Burguera, María de Las Nieves Piña, Antonio Bauzá
On the influence of metal nanoparticle and π-system sizes in the stability of noncovalent adducts: a theoretical study. Physical chemistry chemical physics : PCCP 26 (30) (2024)
Rafia Siddiqui, Sergi Burguera, María de Las Nieves Piña, Swati Dhamija, Hatem M Titi, Antonio Frontera, Antonio Bauzá, Ranjan Patra
From Coordination to π-Hole Chemistry of Transition Metals: Metalloporphyrins as a Case of Study. Angewandte Chemie (International ed. in English) (2024)
María de Las Nieves Piña, Antonio Bauzá
Diphenylene Iodonium as a Prominent Halogen Bond Donor: The Case of Human Monoamine Oxidase B. Chemphyschem : a European journal of chemical physics and physical chemistry 25 (15) (2024)
Sergi Burguera, Antonio Bauzá, Antonio Frontera
A novel approach for estimating the strength of argentophilic and aurophilic interactions using QTAIM parameters. Physical chemistry chemical physics : PCCP (2024)
Sergi Burguera, Akshay Kumar Sahu, Michael Jordan Chávez Romero, Himansu S Biswal, Antonio Bauzá
Manganese matere bonds in biological systems: PDB inspection and DFT calculations. Physical chemistry chemical physics : PCCP 26 (27) (2024)
María de Las Nieves Piña, Alberto León, Antonio Frontera, Jeroni Morey, Antonio Bauzá
Using Hybrid PDI-Fe 3 O 4 Nanoparticles for Capturing Aliphatic Alcohols: Halogen Bonding vs. Lone Pair-π Interactions. International journal of molecular sciences 25 (12) (2024)
Sergi Burguera, Antonio Frontera, Antonio Bauzá
Regium-π Bonds Involving Nucleobases: Theoretical Study and Biological Implications. Inorganic chemistry 62 (17) (2023)
Sergi Burguera, Antonio Frontera, Antonio Bauzá
Regium-π Bonds Involving Nucleobases: Theoretical Study and Biological Implications. Inorganic chemistry 62 (17) (2023)
Sergi Burguera, Antonio Frontera, Antonio Bauzá
Biological noncovalent N/O⋯V interactions: insights from theory and protein data bank analyses. Physical chemistry chemical physics : PCCP (2023)
Sergi Burguera, Antonio Frontera, Antonio Bauzá
Regium-π Bonds Involving Nucleobases: Theoretical Study and Biological Implications. Inorganic chemistry (2023)
María de Las Nieves Piña, Akshay Kumar Sahu, Antonio Frontera, Himansu S Biswal, Antonio Bauzá
Tetrel bonds involving a CF 3 group participate in protein-drug recognition: a combined crystallographic and computational study. Physical chemistry chemical physics : PCCP (2023)
Reza Esmaeeli, Antonio Bauzá, Alberto Perez
Structural predictions of protein-DNA binding: MELD-DNA. Nucleic acids research (2023)
Rosa Maria Gomila, Antonio Frontera, Antonio Bauzá
A Comprehensive Ab Initio Study of Halogenated A···U and G···C Base Pair Geometries and Energies. International journal of molecular sciences 24 (6) (2023)
Sergi Burguera, Antonio Frontera, Antonio Bauzá
Substituent Effects in Tetrel Bonds Involving Aromatic Silane Derivatives: An ab initio Study. Molecules (Basel, Switzerland) 28 (5) (2023)
Reza Esmaeeli, Antonio Bauzá, Alberto Perez
Structural predictions of protein-DNA binding: MELD-DNA. Nucleic acids research 51 (4) (2023)
María de Las Nieves Piña, Antonio Bauzá
On the Importance of Halogen and Chalcogen Bonds in the Solid State of Nucleic Acids: A Combined Crystallographic and Theoretical Perspective. International journal of molecular sciences 24 (17) (2023)
Reza Esmaeeli, Antonio Bauzá, Alberto Perez
Structural predictions of protein-DNA binding: MELD-DNA. Nucleic acids research 51 (4) (2023)
María de Las Nieves Piña, Akshay Kumar Sahu, Antonio Frontera, Himansu S Biswal, Antonio Bauzá
Tetrel bonds involving a CF 3 group participate in protein-drug recognition: a combined crystallographic and computational study. Physical chemistry chemical physics : PCCP (2023)
Sergi Burguera, Akshay Kumar Sahu, Antonio Frontera, Himansu S Biswal, Antonio Bauzá
Spodium Bonds Involving Methylmercury and Ethylmercury in Proteins: Insights from X-ray Analysis and Computations. Inorganic chemistry (2023)
Sergi Burguera, Antonio Frontera, Antonio Bauzá
Regium-π Bonds Involving Nucleobases: Theoretical Study and Biological Implications. Inorganic chemistry 62 (17) (2023)
Lijun Lang, Antonio Frontera, Alberto Perez, Antonio Bauzá
Computational Study of Driving Forces in ATSP, PDIQ, and P53 Peptide Binding: C═O···C═O Tetrel Bonding Interactions at Work. Journal of chemical information and modeling (2023)
Sergi Burguera, Antonio Frontera, Antonio Bauzá
Substituent Effects in Tetrel Bonds Involving Aromatic Silane Derivatives: An ab initio Study. Molecules (Basel, Switzerland) 28 (5) (2023)
Sergi Burguera, Antonio Frontera, Antonio Bauzá
Regium-π Bonds Involving Nucleobases: Theoretical Study and Biological Implications. Inorganic chemistry (2023)
Sergi Burguera, Antonio Bauzá, Antonio Frontera
Tuning the Nucleophilicity and Electrophilicity of Group 10 Elements through Substituent Effects: A DFT Study. International journal of molecular sciences 24 (21) (2023)
Rosa Maria Gomila, Antonio Frontera, Antonio Bauzá
A Comprehensive Ab Initio Study of Halogenated A···U and G···C Base Pair Geometries and Energies. International journal of molecular sciences 24 (6) (2023)
Sergi Burguera, Antonio Frontera, Antonio Bauzá
Substituent Effects in Tetrel Bonds Involving Aromatic Silane Derivatives: An ab initio Study. Molecules (Basel, Switzerland) 28 (5) (2023)
María de Las Nieves Piña, Akshay Kumar Sahu, Antonio Frontera, Himansu S Biswal, Antonio Bauzá
Tetrel bonds involving a CF 3 group participate in protein-drug recognition: a combined crystallographic and computational study. Physical chemistry chemical physics : PCCP (2023)
Rosa Maria Gomila, Antonio Frontera, Antonio Bauzá
A Comprehensive Ab Initio Study of Halogenated A···U and G···C Base Pair Geometries and Energies. International journal of molecular sciences 24 (6) (2023)
Sergi Burguera, Antonio Frontera, Antonio Bauzá
Enzymatic reversion of Pt(II) nucleophilicity through charge dumping: the case of Pt(CN) 4 2 . Chemical communications (Cambridge, England) (2023)
Sergi Burguera, Antonio Frontera, Antonio Bauzá
Regium-π Bonds Involving Nucleobases: Theoretical Study and Biological Implications. Inorganic chemistry 62 (17) (2023)
María de Las Nieves Piña, Akshay Kumar Sahu, Antonio Frontera, Himansu S Biswal, Antonio Bauzá
Tetrel bonds involving a CF 3 group participate in protein-drug recognition: a combined crystallographic and computational study. Physical chemistry chemical physics : PCCP 25 (17) (2023)
Reza Esmaeeli, Antonio Bauzá, Alberto Perez
Structural predictions of protein-DNA binding: MELD-DNA. Nucleic acids research 51 (4) (2023)
Sergi Burguera, Rosa Maria Gomila, Antonio Bauzá, Antonio Frontera
Selenoxides as Excellent Chalcogen Bond Donors: Effect of Metal Coordination. Molecules (Basel, Switzerland) 27 (24) (2022)
Sergi Burguera, Rosa Maria Gomila, Antonio Bauzá, Antonio Frontera
Selenoxides as Excellent Chalcogen Bond Donors: Effect of Metal Coordination. Molecules (Basel, Switzerland) 27 (24) (2022)
Rosa Maria Gomila, Antonio Bauzá, Antonio Frontera
Enhancing chalcogen bonding by metal coordination. Dalton transactions (Cambridge, England : 2003) 51 (15) (2022)
Sergi Burguera, Rosa Maria Gomila, Antonio Bauzá, Antonio Frontera
Selenoxides as Excellent Chalcogen Bond Donors: Effect of Metal Coordination. Molecules (Basel, Switzerland) 27 (24) (2022)
María de Las Nieves Piña, Tiddo Jonathan Mooibroek, Antonio Frontera, Antonio Bauzá
Importance of Cu and Ag regium-π bonds in supramolecular chemistry and biology: a combined crystallographic and ab initio study. Physical chemistry chemical physics : PCCP 24 (40) (2022)
Antonio Frontera, Antonio Bauzá
Metal Coordination Enhances Chalcogen Bonds: CSD Survey and Theoretical Calculations. International journal of molecular sciences 23 (8) (2022)
Sergi Burguera, Rosa Maria Gomila, Antonio Bauzá, Antonio Frontera
Selenoxides as Excellent Chalcogen Bond Donors: Effect of Metal Coordination. Molecules (Basel, Switzerland) 27 (24) (2022)
María de Las Nieves Piña, Antonio Frontera, Antonio Bauzá
Charge Assisted S/Se Chalcogen Bonds in SAM Riboswitches: A Combined PDB and ab Initio Study. ACS chemical biology 16 (9) (2021)
Himansu S Biswal, Akshay Kumar Sahu, Antonio Frontera, Antonio Bauzá
Spodium Bonds in Biological Systems: Expanding the Role of Zn in Protein Structure and Function. Journal of chemical information and modeling 61 (8) (2021)
Alexander Schmer, Dhanushi Welideniya, Tatjana Terschüren, Gregor Schnakenburg, Jörg Daniels, Antonio Bauzá, Antonio Frontera, Rainer K Streubel
A homonuclear π-system with a singlet carbene-type α and a nucleophilic β phosphorus - the first use in P-heterocyclic synthesis. Dalton transactions (Cambridge, England : 2003) (2021)
Antonio Frontera, Antonio Bauzá
On the Importance of Pnictogen and Chalcogen Bonding Interactions in Supramolecular Catalysis. International journal of molecular sciences 22 (22) (2021)
Antonio Frontera, Antonio Bauzá
Glutamate carboxypeptidase II as a model system for designing host-guest units: a theoretical approach. Organic & biomolecular chemistry 19 (36) (2021)
Reza Esmaeeli, María de Las Nieves Piña, Antonio Frontera, Alberto Pérez, Antonio Bauzá
Importance of Anion-π Interactions in RNA GAAA and GGAG Tetraloops: A Combined MD and QM Study. Journal of chemical theory and computation 17 (10) (2021)
María de Las Nieves-Piña, Antonio Frontera, Tiddo J Mooibroek, Antonio Bauzá
Frustrated Lewis Pairs Based on Carbon⋅⋅⋅Carbon+ Tetrel Bonds: A DFT Study. Chemphyschem : a European journal of chemical physics and physical chemistry 22 (23) (2021)
Piyali Adak, Bipinbihari Ghosh, Antonio Bauzá, Antonio Frontera, Steven R Herron, Shyamal Kumar Chattopadhyay
Binuclear and tetranuclear Zn(ii) complexes with thiosemicarbazones: synthesis, X-ray crystal structures, ATP-sensing, DNA-binding, phosphatase activity and theoretical calculations. RSC advances 10 (22) (2020)
Maria de Las Nieves Piña, Antonio Bauzá, Antonio Frontera
Halogenhalogen interactions in decahalo-closo-carboranes: CSD analysis and theoretical study. Physical chemistry chemical physics : PCCP 22 (11) (2020)
Mainak Karmakar, Antonio Frontera, Shouvik Chattopadhyay, Tiddo Jonathan Mooibroek, Antonio Bauzá
Intramolecular Spodium Bonds in Zn(II) Complexes: Insights from Theory and Experiment. International journal of molecular sciences 21 (19) (2020)
Robin Schoemaker, Kai Schwedtmann, Felix Hennersdorf, Antonio Bauzá, Antonio Frontera, Jan J Weigand
Toward N,P-Doped π-Extended PAHs: A One-Pot Synthesis to Diannulated 1,4,2-Diazaphospholium Triflate Salts. The Journal of organic chemistry 85 (22) (2020)
Antonio Frontera, Antonio Bauzá
Halogen Bonds in Protein Nucleic Acid Recognition. Journal of chemical theory and computation 16 (7) (2020)
María de Las Nieves Piña, Antonio Frontera, Antonio Bauzá
Quantifying Intramolecular Halogen Bonds in Nucleic Acids: A Combined Protein Data Bank and Theoretical Study. ACS chemical biology 15 (7) (2020)
Dragoș Dăbuleanu, Antonio Bauzá, Joaquín Ortega-Castro, Eduardo C Escudero-Adán, Pablo Ballester, Antonio Frontera
Synthesis, X-ray Characterization and Density Functional Theory (DFT) Studies of Two Polymorphs of the α,α,α,α, Isomer of Tetra-p-Iodophenyl Tetramethyl Calix[4]pyrrole: On the Importance of Halogen Bonds. Molecules (Basel, Switzerland) 25 (2) (2020)
María de Las Nieves Piña, Antonio Frontera, Antonio Bauzá
Regium-π Bonds Are Involved in Protein-Gold Binding. The journal of physical chemistry letters 11 (19) (2020)
Kenji Caprice, Marion Pupier, Antonio Bauzá, Antonio Frontera, Fabien B L Cougnon
Synchronized On/Off Switching of Four Binding Sites for Water in a Molecular Solomon Link. Angewandte Chemie (International ed. in English) 58 (24) (2019)
Antonio Bauzá, Antonio Frontera
Halogen and Chalcogen Bond Energies Evaluated Using Electron Density Properties. Chemphyschem : a European journal of chemical physics and physical chemistry 21 (1) (2019)
Kai Schwedtmann, Jan Haberstroh, Sven Roediger, Antonio Bauzá, Antonio Frontera, Felix Hennersdorf, Jan J Weigand
Formation of an imidazoliumyl-substituted [(LC)4P4]4+ tetracation and transition metal mediated fragmentation and insertion reaction (LC = NHC). Chemical science 10 (28) (2019)
Encarnación Navarro-García, María D Velasco, Fabiola Zapata, Antonio Bauzá, Antonio Frontera, Carmen Ramírez de Arellano, Antonio Caballero
Exploiting 1,4-naphthoquinone and 3-iodo-1,4-naphthoquinone motifs as anion binding sites by hydrogen or halogen-bonding interactions. Dalton transactions (Cambridge, England : 2003) 48 (31) (2019)
Antonio Frontera, Antonio Bauzá
S⋅⋅⋅Sn Tetrel Bonds in the Activation of Peroxisome Proliferator-Activated Receptors (PPARs) by Organotin Molecules. Chemistry (Weinheim an der Bergstrasse, Germany) 24 (62) (2018)
Kousik Ghosh, Abhisek Banerjee, Antonio Bauzá, Antonio Frontera, Shouvik Chattopadhyay
One pot synthesis of two cobalt(iii) Schiff base complexes with chelating pyridyltetrazolate and exploration of their bio-relevant catalytic activities. RSC advances 8 (49) (2018)
Rafael Barbas, Rafel Prohens, Antonio Bauzá, Antonio Franconetti, Antonio Frontera
H-Bonded anion-anion complexes in fentanyl citrate polymorphs and solvates. Chemical communications (Cambridge, England) 55 (1) (2018)
Fabien B L Cougnon, Kenji Caprice, Marion Pupier, Antonio Bauzá, Antonio Frontera
A Strategy to Synthesize Molecular Knots and Links Using the Hydrophobic Effect. Journal of the American Chemical Society 140 (39) (2018)
Anowar Hossain, Saikat Kumar Seth, Antonio Bauzá, Subrata Mukhopadhyay, Antonio Frontera
Coordination Polymers Based on Phthalic Acid and Aminopyrazine Ligands: On the Importance of N⁻H···π Interactions. Polymers 10 (2) (2018)
Antonio Bauzá, Antonio Frontera
Tetrel Bonding Interactions in Perchlorinated Cyclopenta- and Cyclohexatetrelanes: A Combined DFT and CSD Study. Molecules (Basel, Switzerland) 23 (7) (2018)
Antonio Frontera, Antonio Bauzá
Regium-π bonds: An Unexplored Link between Noble Metal Nanoparticles and Aromatic Surfaces. Chemistry (Weinheim an der Bergstrasse, Germany) 24 (28) (2018)
Anna-Bea Bornhof, Antonio Bauzá, Alexander Aster, Marion Pupier, Antonio Frontera, Eric Vauthey, Naomi Sakai, Stefan Matile
Synergistic Anion-(π) n-π Catalysis on π-Stacked Foldamers. Journal of the American Chemical Society 140 (14) (2018)
Antonio Bauzá, Antonio Frontera
On the Importance of π-Hole Beryllium Bonds: Theoretical Study and Biological Implications. Chemistry (Weinheim an der Bergstrasse, Germany) 23 (22) (2017)
Angel Terrón, Blas Moreno-Vachiano, Antonio Bauzá, Angel García-Raso, Juan Jesús Fiol, Miquel Barceló-Oliver, Elies Molins, Antonio Frontera
X-ray Crystal Structure of a Metalled Double-Helix Generated by Infinite and Consecutive C*-AgI -C* (C*:N1 -Hexylcytosine) Base Pairs through Argentophilic and Hydrogen Bond Interactions. Chemistry (Weinheim an der Bergstrasse, Germany) 23 (9) (2017)