Works matching AU Aschi, Massimiliano
Results: 57
Conformational and Electronic Properties of a Microperoxidase in Aqueous Solution: A Computational Study.
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- ChemPhysChem, 2005, v. 6, n. 4, p. 681, doi. 10.1002/cphc.200400493
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Theoretical Characterisation of the Electronic Excitation in Liquid Water.
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- ChemPhysChem, 2005, v. 6, n. 1, p. 53, doi. 10.1002/cphc.200400265
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Front Cover: Unrevealing the Nitrogen Elusive Chirality of 3‐Sulfanyl and 3‐Sulfinyl N‐Tosyl Isoindolinones by ECD Spectra: An Experimental and Theoretical Investigation (Chem. Eur. J. 29/2024).
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- Chemistry - A European Journal, 2024, v. 30, n. 29, p. 1, doi. 10.1002/chem.202401618
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Unrevealing the Nitrogen Elusive Chirality of 3‐Sulfanyl and 3‐Sulfinyl N‐Tosyl Isoindolinones by ECD Spectra: An Experimental and Theoretical Investigation.
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- Chemistry - A European Journal, 2024, v. 30, n. 29, p. 1, doi. 10.1002/chem.202400232
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Alternative Fast and Slow Primary Charge‐Separation Pathways in Photosystem II.
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- Angewandte Chemie, 2023, v. 135, n. 16, p. 1, doi. 10.1002/ange.202216276
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Amino Acid Replacement at Position 228 Induces Fluctuation in the Ω-Loop of KPC-3 and Reduces the Affinity against Oxyimino Cephalosporins: Kinetic and Molecular Dynamics Studies.
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- Catalysts (2073-4344), 2020, v. 10, n. 12, p. 1474, doi. 10.3390/catal10121474
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Photoinduced electron transfer in a dichromophoric peptide: a numerical experiment.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 5, p. 1, doi. 10.1007/s00214-016-1881-1
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Inclusion of cybotactic effect in the theoretical modeling of absorption spectra of liquid-state systems with perturbed matrix method and molecular dynamics simulations: the UV-Vis absorption spectrum of para-nitroaniline as a case study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 5, p. 1, doi. 10.1007/s00214-014-1478-5
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Modeling triplet flavin-indole electron transfer and interradical dipolar interaction: a perturbative approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 11, p. 1, doi. 10.1007/s00214-013-1393-1
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Thermal and environmental effects on Oligothiophene low-energy singlet electronic excitations in dilute solution: a theoretical and experimental study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 3, p. 1, doi. 10.1007/s00214-012-1177-z
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Modeling quantum vibrational excitations in condensed-phase molecular systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 1, p. 31, doi. 10.1007/s00214-010-0882-8
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Thermodynamic features and environmental effects in a two-states molecular device under strict electrochemical control.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 5/6, p. 383, doi. 10.1007/s00214-009-0523-2
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Intramolecular charge transfer in π-conjugated oligomers: a theoretical study on the effect of temperature and oxidation state.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 119, n. 5/6, p. 469, doi. 10.1007/s00214-007-0407-2
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Statistical mechanical modelling of chemical reactions in complex systems: the kinetics of the Haem carbon monoxide binding–unbinding reaction in Myoglobin.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 637, doi. 10.1007/s00214-006-0197-y
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Peptides containing 4-amino-1,2-dithiolane-4-carboxylic acid (Adt): conformation of Boc-Adt-Adt-NHMe and NH ⃛S interactions.
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- Journal of Peptide Science, 2005, v. 11, n. 2, p. 104, doi. 10.1002/psc.602
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In silico characterization of bimolecular electron transfer reactions: The ferrocene-ferrocenium reaction as a test case.
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- International Journal of Quantum Chemistry, 2016, v. 116, n. 22, p. 1723, doi. 10.1002/qua.25212
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Entropy-energy balance in base catalyzed keto-enol interconversion: A joint theoretical and experimental investigation.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1293, doi. 10.1002/qua.22600
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Compound I in horseradish peroxidase enzyme: Magnetic state assessment by quadratric configuration interaction calculations.
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- International Journal of Quantum Chemistry, 2010, v. 110, n. 2, p. 352, doi. 10.1002/qua.22267
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Cyclochiral resorcin[4]arenes as effective enantioselectors in the gas phase.
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- Journal of Mass Spectrometry, 2012, v. 47, n. 1, p. 72, doi. 10.1002/jms.2028
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Reaction diastereoselectivity of chiral aminoalcohols/[Co(II)NO.
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- Journal of Mass Spectrometry, 2009, v. 44, n. 7, p. 1038, doi. 10.1002/jms.1577
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On the Statistical Regime, Coherence versus Incoherence and Ergodicity of Quantum Vibrational Trajectories in Soft Condensed Molecular Systems.
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- ChemPhysChem, 2024, v. 25, n. 10, p. 1, doi. 10.1002/cphc.202300969
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Crabrolin, a natural antimicrobial peptide: structural properties.
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- Journal of Peptide Science, 2017, v. 23, n. 9, p. 693, doi. 10.1002/psc.3013
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Electrocatalytic Hydrogen Evolution Reaction Enabling Cyanation of Electron‐poor Carbons with Acetone Cyanohydrin.
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- European Journal of Organic Chemistry, 2024, v. 27, n. 22, p. 1, doi. 10.1002/ejoc.202400236
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A computational approach for modeling electronic circular dichroism of solvated chromophores.
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- Journal of Computational Chemistry, 2022, v. 43, n. 30, p. 2023, doi. 10.1002/jcc.27001
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Alternative Fast and Slow Primary Charge‐Separation Pathways in Photosystem II.
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- Angewandte Chemie International Edition, 2023, v. 62, n. 16, p. 1, doi. 10.1002/anie.202216276
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Mechanistic Aspects of F<sup>+</sup> Transfer Reactions: A Model Study in the Gas Phase.
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- Chemistry - A European Journal, 1998, v. 4, n. 11, p. 2366, doi. 10.1002/(SICI)1521-3765(19981102)4:11<2366::AID-CHEM2366>3.0.CO;2-Z
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Lifetimes of Gaseous Ion-Neutral Complexes: The Rate of Isotopic Scrambling within Ethyl Ions as an Internal Clock.
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- Chemistry - A European Journal, 1998, v. 4, n. 8, p. 1535, doi. 10.1002/(SICI)1521-3765(19980807)4:8<1535::AID-CHEM1535>3.0.CO;2-H
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Essential Dynamics for the Study of Microstructures in Liquids.
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- Journal of Computational Chemistry, 2015, v. 36, n. 6, p. 399, doi. 10.1002/jcc.23814
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Conformational fluctuations and electronic properties in myoglobin.
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- Journal of Computational Chemistry, 2004, v. 25, n. 7, p. 974
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Product Selectivity Control in the Brønsted Acid-Mediated Reactions with 2-Alkynylanilines.
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- Molecules, 2024, v. 29, n. 15, p. 3693, doi. 10.3390/molecules29153693
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Theoretical–Computational Modeling of CD Spectra of Aqueous Monosaccharides by Means of Molecular Dynamics Simulations and Perturbed Matrix Method.
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- Molecules, 2023, v. 28, n. 8, p. 3591, doi. 10.3390/molecules28083591
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Electrochemical-Induced Cascade Reaction of 2-Formyl Benzonitrile with Anilines: Synthesis of N -Aryl Isoindolinones.
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- Molecules, 2022, v. 27, n. 23, p. 8199, doi. 10.3390/molecules27238199
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A Simplified Treatment for Efficiently Modeling the Spectral Signal of Vibronic Transitions: Application to Aqueous Indole.
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- Molecules, 2022, v. 27, n. 23, p. 8135, doi. 10.3390/molecules27238135
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Theoretical-Computational Modeling of Gas-State Thermodynamics in Flexible Molecular Systems: Ionic Liquids in the Gas Phase as a Case Study.
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- Molecules, 2022, v. 27, n. 22, p. 7863, doi. 10.3390/molecules27227863
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A Combined Experimental and Computational Study of Halogen and Hydrogen Bonding in Molecular Salts of 5-Bromocytosine.
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- Molecules, 2021, v. 26, n. 11, p. 3111, doi. 10.3390/molecules26113111
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Effect of the Incorporation of Functionalized Cyclodextrins in the Liposomal Bilayer.
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- Molecules, 2019, v. 24, n. 7, p. 1387, doi. 10.3390/molecules24071387
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Probing Gaseous Ion-Molecule Complexes with Chiral Agents: The Reaction of Arenium Ions with ( R)-()- s-Butyl Chloride.
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- Angewandte Chemie International Edition, 1997, v. 36, n. 1/2, p. 83, doi. 10.1002/anie.199700831
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The Crafts-Friedel Reaction: Aromatic Alkylation within the Complex Formed upon Addition of a Gaseous Arenium Ion to an Olefin.
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- Angewandte Chemie International Edition, 1995, v. 34, n. 15, p. 1589, doi. 10.1002/anie.199515891
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Molecular dynamics simulation of Leishmania major surface metalloprotease GP63 (leishmanolysin).
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- Proteins, 2006, v. 64, n. 2, p. 385, doi. 10.1002/prot.21009
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An Unprecedented Retro‐Mumm Rearrangement Revealed by ESI‐MS/MS, IRMPD Spectroscopy, and DFT Calculations.
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- Chemistry - A European Journal, 2018, v. 24, n. 27, p. 7026, doi. 10.1002/chem.201800347
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Theoretical modeling of chemical reactions in complex environments: the intramolecular proton transfer in aqueous malonaldehyde.
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- Journal of Physical Organic Chemistry, 2006, v. 19, n. 8/9, p. 518, doi. 10.1002/poc.1051
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THE PERFECT ENZYME: REVISITING THE MODELLING OF INITIAL PROTON TRANSFER IN TRIOSEPHOSPHATE ISOMERASE.
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- Soil Science Society of America Journal, 2017, v. 81, n. 5, p. 13, doi. 10.19272/201611402002
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Dynamical Aspects of TEM-1 β-Lactamase Probed by Molecular Dynamics.
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- Journal of Computer-Aided Molecular Design, 2005, v. 19, n. 5, p. 329, doi. 10.1007/s10822-005-7003-0
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Liposome Destabilization by a 2,7-Diazapyrenium Derivative Through Formation of Transient Pores in the Lipid Bilayer.
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- Small, 2010, v. 6, n. 8, p. 952, doi. 10.1002/smll.200902306
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Exploring the role of L209 residue in the active site of NDM-1 a metallo-β-lactamase.
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- PLoS ONE, 2018, v. 13, n. 1, p. 1, doi. 10.1371/journal.pone.0189686
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FBeNg<sup>+</sup> (Ng=He, Ne, Ar): Suitable Cations for Salts of the Lightest Noble Gases?
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- Angewandte Chemie International Edition, 2000, v. 39, n. 9, p. 1690, doi. 10.1002/(SICI)1521-3773(20000502)39:9<1690::AID-ANIE1690>3.0.CO;2-H
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A Gas-Phase Model for the Pt.
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- Angewandte Chemie International Edition, 1998, v. 37, n. 6, p. 829, doi. 10.1002/(SICI)1521-3773(19980403)37:6<829::AID-ANIE829>3.0.CO;2-N
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Molecular dynamics simulation of the interaction between the complex iron-sulfur flavoprotein glutamate synthase and its substrates.
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- Protein Science: A Publication of the Protein Society, 2004, v. 13, n. 11, p. 2979, doi. 10.1110/ps.04863104
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Diastereoselective Synthesis of High Functionalized 4‐Imidazolidinone‐Tetrahydro‐β‐Carboline Hybrids via Divergent Post‐Ugi Transformation.
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- Advanced Synthesis & Catalysis, 2024, v. 366, n. 10, p. 2376, doi. 10.1002/adsc.202400133
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Reaction of β‐(2‐aminophenyl)‐α,β‐Ynones with Tosyl Isocyanate: Experimental and Computational Investigations.
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- Advanced Synthesis & Catalysis, 2018, v. 360, n. 19, p. 3672, doi. 10.1002/adsc.201800733
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