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Cover Feature: The Excited State Dynamics of a Mutagenic Guanosine Etheno Adduct Investigated by Femtosecond Fluorescence Spectroscopy and Quantum Mechanical Calculations (Chem. Eur. J. 49/2024).
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- Chemistry - A European Journal, 2024, v. 30, n. 49, p. 1, doi. 10.1002/chem.202484903
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The Excited State Dynamics of a Mutagenic Guanosine Etheno Adduct Investigated by Femtosecond Fluorescence Spectroscopy and Quantum Mechanical Calculations.
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- Chemistry - A European Journal, 2024, v. 30, n. 49, p. 1, doi. 10.1002/chem.202401835
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- Article
Tautomers of a Fluorescent G Surrogate and Their Distinct Photophysics Provide Additional Information Channels.
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- Angewandte Chemie, 2016, v. 128, n. 28, p. 8106, doi. 10.1002/anie.201601688
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- Article
Interplay between 'Neutral' and 'Charge-Transfer' Excimers Rules the Excited State Decay in Adenine-Rich Polynucleotides.
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- Angewandte Chemie International Edition, 2011, v. 50, n. 50, p. 12016, doi. 10.1002/anie.201104382
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Quantum Mechanical Calculations Unveil the Structure and Properties of the Absorbing and Emitting Excited Electronic States of Guanine Quadruplex.
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- Chemistry - A European Journal, 2014, v. 20, n. 26, p. 8106, doi. 10.1002/chem.201400065
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UV-Light-Induced Hydrogen Transfer in Guanosine-Guanosine Aggregates.
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- Chemistry - A European Journal, 2013, v. 19, n. 17, p. 5425, doi. 10.1002/chem.201204286
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Multi-Pathway Excited State Relaxation of Adenine Oligomers in Aqueous Solution: A Joint Theoretical and Experimental Study.
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- Chemistry - A European Journal, 2013, v. 19, n. 11, p. 3762, doi. 10.1002/chem.201202741
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Computing the electronic circular dichroism spectrum of DNA quadruple helices of different topology: A critical test for a generalized excitonic model based on a fragment diabatization.
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- Chirality, 2023, v. 35, n. 5, p. 298, doi. 10.1002/chir.23540
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Electronic Circular Dichroism Spectra of DNA Quadruple Helices Studied by Molecular Dynamics Simulations and Excitonic Calculations including Charge Transfer States.
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- Molecules, 2021, v. 26, n. 16, p. 4789, doi. 10.3390/molecules26164789
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Nonadiabatic Absorption Spectra and Ultrafast Dynamics of DNA and RNA Photoexcited Nucleobases.
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- Molecules, 2021, v. 26, n. 6, p. 1743, doi. 10.3390/molecules26061743
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Excited State Dynamics of 8-Vinyldeoxyguanosine in Aqueous Solution Studied by Time-Resolved Fluorescence Spectroscopy and Quantum Mechanical Calculations.
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- Molecules, 2020, v. 25, n. 4, p. 824, doi. 10.3390/molecules25040824
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Shedding Light on the Photophysics and Photochemistry of I-Motifs Using Quantum Mechanical Calculations.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 16, p. 12614, doi. 10.3390/ijms241612614
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- Article
The Absorption Spectrum of Guanine Based Radicals: a Comparative Computational Analysis.
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- ChemPhotoChem, 2019, v. 3, n. 9, p. 846, doi. 10.1002/cptc.201900107
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- Article
Tautomers of a Fluorescent G Surrogate and Their Distinct Photophysics Provide Additional Information Channels.
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- Angewandte Chemie International Edition, 2016, v. 55, n. 28, p. 7974, doi. 10.1002/anie.201601688
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The photophysics of protonated cytidine and hemiprotonated cytidine base pair: A computational study.
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- Photochemistry & Photobiology, 2024, v. 100, n. 2, p. 314, doi. 10.1111/php.13832
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Solvent Effects on the Steady-state Absorption and Fluorescence Spectra of Uracil, Thymine and 5-Fluorouracil.
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- Photochemistry & Photobiology, 2007, v. 83, n. 3, p. 595, doi. 10.1111/j.1751-1097.2007.00052.x
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Contribution of dipole-dipole interactions to the stability of the collagen triple helix.
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- Protein Science: A Publication of the Protein Society, 2008, v. 17, n. 5, p. 955, doi. 10.1110/ps.073301908
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Solvent Effects on Ultrafast Charge Transfer Population: Insights from the Quantum Dynamics of Guanine‐Cytosine in Chloroform.
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- Chemistry - A European Journal, 2022, v. 28, n. 57, p. 1, doi. 10.1002/chem.202201731
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Front Cover: Solvent Effects on Ultrafast Charge Transfer Population: Insights from the Quantum Dynamics of Guanine‐Cytosine in Chloroform (Chem. Eur. J. 57/2022).
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- Chemistry - A European Journal, 2022, v. 28, n. 57, p. 1, doi. 10.1002/chem.202203015
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Solvent Effects on Ultrafast Charge Transfer Population: Insights from the Quantum Dynamics of Guanine‐Cytosine in Chloroform.
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- Chemistry - A European Journal, 2022, v. 28, n. 57, p. 1, doi. 10.1002/chem.202201731
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Solvent‐Dependent Stabilization of a Charge Transfer State is the Key to Ultrafast Triplet State Formation in an Epigenetic DNA Nucleoside.
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- Chemistry - A European Journal, 2021, v. 27, n. 42, p. 10932, doi. 10.1002/chem.202100787
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Time-dependent and time-independent approaches for the computation of absorption spectra of Uracil derivatives in solution.
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- International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 624, doi. 10.1002/qua.22180
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- Article
Interplay between 'Neutral' and 'Charge-Transfer' Excimers Rules the Excited State Decay in Adenine-Rich Polynucleotides.
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- Angewandte Chemie, 2011, v. 123, n. 50, p. 12222, doi. 10.1002/ange.201104382
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- Article
Ab Initio Calculations of Absorption Spectra of Large Molecules in Solution: Coumarin C153We wish to thank Dr. A. Lami (IPCF-CNR, Pisa) for stimulating discussions on solvation dynamics and Dr. G. Morelli (Dip. Chimica, Napoli) for technical assistance.
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- Angewandte Chemie, 2007, v. 119, n. 3, p. 409, doi. 10.1002/ange.200602907
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Peptide Bond Distortions from Planarity: New Insights from Quantum Mechanical Calculations and Peptide/ Protein Crystal Structures.
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- PLoS ONE, 2011, v. 6, n. 9, p. 1, doi. 10.1371/journal.pone.0024533
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The optical properties of adenine cation in different oligonucleotides: a PCM/TD-DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 3, p. 1, doi. 10.1007/s00214-018-2223-2
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Comparison of the results of a mean-field mixed quantum/classical method with full quantum predictions for nonadiabatic dynamics: application to the ππ∗/nπ∗ decay of thymine.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 3, p. 1, doi. 10.1007/s00214-018-2218-z
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Electronic spectroscopy of a solvatochromic dye in water: comparison of static cluster/implicit and dynamical/explicit solvent models on structures and energies.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 12, p. 1, doi. 10.1007/s00214-016-2009-3
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Vibronic approach to the calculation of the decay rate of the photoexcited charge-transfer state of Guanine–Cytosine stacked dimer in water solution.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1955-0
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The absorption and emission spectra in solution of oligothiophene-based push–pull biomarkers: a PCM/TD-DFT vibronic study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 6, p. 1, doi. 10.1007/s00214-016-1899-4
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Effects of molecular dynamics and solvation on the electronic structure of molecular probes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 4, p. 1, doi. 10.1007/s00214-012-1211-1
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Three-dimensional diabatic models for the ππ* → nπ* excited-state decay of uracil derivatives in solution.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 3/4, p. 273, doi. 10.1007/s00214-009-0527-y
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The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: a comparative study by time-dependent DFT calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 491, doi. 10.1007/s00214-007-0404-5
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UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 143, doi. 10.1007/s00214-007-0257-y
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Excited state properties of sizable molecules in solution: from structure to reactivity.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 1073, doi. 10.1007/s00214-006-0225-y
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Computation of protein pK’s values by an integrated density functional theory/Polarizable Continuum Model approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 237, doi. 10.1007/s00214-003-0541-4
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Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case.
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- Journal of Computational Chemistry, 2008, v. 29, n. 6, p. 957, doi. 10.1002/jcc.20853
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Building cavities in a fluid of spherical or rod-like particles: A contribution to the solvation free energy in isotropic and anisotropic polarizable continuum model.
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- Journal of Computational Chemistry, 2005, v. 26, n. 11, p. 1096, doi. 10.1002/jcc.20248
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Assessing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions.
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- Journal of Computational Chemistry, 2004, v. 25, n. 11, p. 1333, doi. 10.1002/jcc.20062
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Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model.
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- Journal of Computational Chemistry, 2002, v. 23, n. 6, p. 650, doi. 10.1002/jcc.10065
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Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution.
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- Journal of Computational Chemistry, 2002, v. 23, n. 3, p. 341, doi. 10.1002/jcc.10015
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The determinants of bond angle variability in protein/peptide backbones: A comprehensive statistical/quantum mechanics analysis.
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- Proteins, 2015, v. 83, n. 11, p. 1973, doi. 10.1002/prot.24876
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Does tetracycline bind helix 2 of prion? An integrated spectroscopical and computational study of the interaction between the antibiotic and α helix 2 human prion protein fragments.
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- Proteins, 2007, v. 66, n. 3, p. 707, doi. 10.1002/prot.21204
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Assessing the acid-base and conformational properties of histidine residues in human prion protein (125-228) by means of pK<sub> a</sub> calculations and molecular dynamics simulations.
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- Proteins, 2006, v. 64, n. 1, p. 167, doi. 10.1002/prot.20979
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Corrigendum: Excited‐State Dynamics of Thienoguanosine, an Isomorphic Highly Fluorescent Analogue of Guanosine.
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- Chemistry - A European Journal, 2019, v. 25, n. 59, p. 13648, doi. 10.1002/chem.201904278
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Excited‐State Dynamics of Thienoguanosine, an Isomorphic Highly Fluorescent Analogue of Guanosine.
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- Chemistry - A European Journal, 2019, v. 25, n. 30, p. 7375, doi. 10.1002/chem.201900677
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Topology Controls the Electronic Absorption and Delocalization of Electron Holes in Guanine Quadruplexes.
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- Chemistry - A European Journal, 2018, v. 24, n. 57, p. 15185, doi. 10.1002/chem.201803222
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Multiple Electronic and Structural Factors Control Cyclobutane Pyrimidine Dimer and 6-4 Thymine-Thymine Photodimerization in a DNA Duplex.
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- Chemistry - A European Journal, 2017, v. 23, n. 60, p. 15177, doi. 10.1002/chem.201703237
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High-Energy Long-Lived Mixed Frenkel-Charge-Transfer Excitons: From Double Stranded (AT)<sub> n</sub> to Natural DNA.
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- Chemistry - A European Journal, 2016, v. 22, n. 14, p. 4904, doi. 10.1002/chem.201504007
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The Resonance Raman Spectrum of Cytosine in Water: Analysis of the Effect of Specific Solute–Solvent Interactions and Non-Adiabatic Couplings.
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- Molecules, 2023, v. 28, n. 5, p. 2286, doi. 10.3390/molecules28052286
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- Article