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Editorial: Hot topic: excited state processes in biomolecules.
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- Frontiers in Chemistry, 2024, p. 01, doi. 10.3389/fchem.2024.1467074
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- Article
Direct or Indirect ESPT Mechanism in CFP psamFP488? A Theoretical-Computational Investigation.
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- International Journal of Molecular Sciences, 2022, v. 23, n. 24, p. 15640, doi. 10.3390/ijms232415640
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- Article
Unveiling Stereo‐Electronic Effects in Homogeneous Catalysis Integrating Theory and Experiments: the Potential of Dimeric Iron(III) Salen Complexes in Methyl Levulinate Transesterification.
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- ChemCatChem, 2024, v. 16, n. 3, p. 1, doi. 10.1002/cctc.202300945
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- Article
Excited-State Proton Transfer and Intramolecular Charge Transfer in 1,3-Diketone Molecules.
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- ChemPhysChem, 2016, v. 17, n. 10, p. 1530, doi. 10.1002/cphc.201500908
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- Article
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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- Article
A qualitative model to identify non-radiative decay channels: the spiropyran as case study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1966-x
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- Article
On the different strength of photoacids.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 5, p. 1, doi. 10.1007/s00214-016-1879-8
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- Article
Preface to the special collection in honour of Vincenzo Barone.
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- 2012
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- Publication type:
- Editorial
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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- Article
Theoretical modeling of open-shell molecules in solution: a QM/MM molecular dynamics approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 499, doi. 10.1007/s00214-008-0445-4
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- Article
Theoretical modeling of spectroscopic properties of molecules in solution: toward an effective dynamical discrete/continuum approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 1001, doi. 10.1007/s00214-006-0216-z
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- Article
Solvent Effects on the UV (n → π*) and NMR (<sup>17</sup>O) Spectra of Acetone in Aqueous Solution: Development and Validation of a Modified A MBER Force Field for an Integrated MD/DFT/PCM Approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 456, doi. 10.1007/s00214-006-0098-0
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- Article
Vibrational Analysis Beyond the Harmonic Regime From Ab-initio Molecular Dynamics.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 347, doi. 10.1007/s00214-006-0076-6
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- Article
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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- Article
A computational protocol to probe the role of solvation effects on the reduction potential of azurin mutants.
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- Proteins, 2006, v. 62, n. 1, p. 262, doi. 10.1002/prot.20772
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- Article
Interference of Polydatin/Resveratrol in the ACE2:Spike Recognition during COVID-19 Infection. A Focus on Their Potential Mechanism of Action through Computational and Biochemical Assays.
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- Biomolecules (2218-273X), 2021, v. 11, n. 7, p. 1048, doi. 10.3390/biom11071048
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- Article
An Expedited Route to Optical and Electronic Properties at Finite Temperature via Unsupervised Learning.
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- Molecules, 2023, v. 28, n. 8, p. 3411, doi. 10.3390/molecules28083411
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- Article
Tuning ultrafast time‐evolution of photo‐induced charge‐transfer states: A real‐time electronic dynamics study in substituted indenotetracene derivatives.
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- Journal of Computational Chemistry, 2024, v. 45, n. 4, p. 210, doi. 10.1002/jcc.27231
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- Article
Ab‐initio molecular dynamics and hybrid explicit‐implicit solvation model for aqueous and nonaqueous solvents: GFP chromophore in water and methanol solution as case study.
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- Journal of Computational Chemistry, 2020, v. 41, n. 26, p. 2228, doi. 10.1002/jcc.26384
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- Article
Cover Image, Volume 41, Issue 26.
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- Journal of Computational Chemistry, 2020, v. 41, n. 26, p. C2, doi. 10.1002/jcc.26410
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- Article
Vibrational computations beyond the harmonic approximation: Performances of the B3LYP density functional for semirigid molecules.
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- Journal of Computational Chemistry, 2005, v. 26, n. 4, p. 384, doi. 10.1002/jcc.20170
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- Article
Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model.
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- Journal of Computational Chemistry, 2003, v. 24, n. 6, p. 669
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- Article
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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- Article
Improving performance of polarizable continuum model for study of large molecules in solution.
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- Journal of Computational Chemistry, 1999, v. 20, n. 11, p. 1186, doi. 10.1002/(SICI)1096-987X(199908)20:11<1186::AID-JCC9>3.0.CO;2-#
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- Publication type:
- Article
Unveiling the structure of a novel artificial heme‐enzyme with peroxidase‐like activity: A theoretical investigation.
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- Biopolymers, 2018, v. 109, n. 10, p. N.PAG, doi. 10.1002/bip.23225
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- Article
Toward an effective and reliable representation of solvent effects in the study of biochemical systems.
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- International Journal of Quantum Chemistry, 1999, v. 73, n. 2, p. 219, doi. 10.1002/(SICI)1097-461X(1999)73:2<219::AID-QUA15>3.0.CO;2-5
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- Publication type:
- Article
An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactions.
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- Journal of Computational Chemistry, 2020, v. 41, n. 20, p. 1835, doi. 10.1002/jcc.26224
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- Publication type:
- Article
Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction as case study.
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- Journal of Computational Chemistry, 2017, v. 38, n. 14, p. 1084, doi. 10.1002/jcc.24780
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- Article