QF3
Química Cuántica
Argitalpenak (353) Ikertzaileren baten partaidetza izan duten argitalpenak
2024
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Bacterial surface display of human lectins in Escherichia coli
Microbial Biotechnology, Vol. 17, Núm. 2
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Development of robust chiroptical systems through spirobifluorenes
Chirality, Vol. 36, Núm. 1
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Differentiating Plasmon-Enhanced Chemical Reactions on AgPd Hollow Nanoplates through Surface-Enhanced Raman Spectroscopy
ACS Catalysis , pp. 6799-6806
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Foreword to the special issue on the “Electronic structure: principles and applications (ESPA 2022)” conference
Theoretical Chemistry Accounts
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Molecular Graphene Nanoribbon Junctions
Journal of the American Chemical Society, Vol. 146, Núm. 6, pp. 3963-3973
2023
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A computational study of two promising tweezers
Theoretical Chemistry Accounts, Vol. 142, Núm. 10
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A density functional theory study on aurantinidin
Theoretical Chemistry Accounts, Vol. 142, Núm. 8
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Automatic characterization of drug/amino acid interactions by energy decomposition analysis
Theoretical Chemistry Accounts, Vol. 142, Núm. 6
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Between electron delocalization and low-lying excited states of BN-doped aromatic hydrocarbons
Chemical Physics Letters, Vol. 825
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Common Reactivity and Properties of Heme Peroxidases: A DFT Study of Their Origin
Antioxidants, Vol. 12, Núm. 2
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Effect of the QM Size, Basis Set, and Polarization on QM/MM Interaction Energy Decomposition Analysis
Journal of Chemical Information and Modeling, Vol. 63, Núm. 3, pp. 882-897
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Electron density analysis on the alpha acidity of nitriles
Theoretical Chemistry Accounts, Vol. 142, Núm. 9
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Histidine-Mediated Synthesis of Chiral Cobalt Oxide Nanoparticles for Enantiomeric Discrimination and Quantification
Small, Vol. 19, Núm. 26
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Metastable Charged Dimers in Organometallic Species: A Look into Hydrogen Bonding between Metallocene Derivatives
Inorganic chemistry, Vol. 62, Núm. 40, pp. 16523-16537
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MoBioTools: A toolkit to setup quantum mechanics/molecular mechanics calculations
Journal of Computational Chemistry, Vol. 44, Núm. 4, pp. 516-533
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Molecular Design of Interfaces of Model Food Nanoemulsions: A Combined Experimental and Theoretical Approach
Antioxidants, Vol. 12, Núm. 2
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On the Optical Properties of Diamino-Pillared Graphene Architectures
Journal of Physical Chemistry C, Vol. 127, Núm. 14, pp. 6959-6973
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On the Permeation of Polychlorinated Dibenzodioxins and Dibenzofurans through Lipid Membranes: Classical MD and Hybrid QM/MM-EDA Analysis
Membranes, Vol. 13, Núm. 1
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Simulating the Detection of Dioxin-like Pollutants with 2D Surface-Enhanced Raman Spectroscopy Using h-BNC Substrates
Chemosensors, Vol. 11, Núm. 5
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Square-planar and octahedral nickel complexes of an acylhydrazone ligand and the serendipitous isolation of a potential octahedral nickel acylhydrazone precursor
CrystEngComm, Vol. 25, Núm. 16, pp. 2463-2472