Found: 35
Select item for more details and to access through your institution.
Testing the Influence of Laser Pulse Energy and Rate in the Atom Probe Tomography Analysis of Minerals.
- Published in:
- Microscopy & Microanalysis, 2023, v. 29, n. 3, p. 1137, doi. 10.1093/micmic/ozad057
- By:
- Publication type:
- Article
Atom Probe Tomography Analysis of Mica.
- Published in:
- Microscopy & Microanalysis, 2022, v. 28, n. 4, p. 1207, doi. 10.1017/S1431927621012940
- By:
- Publication type:
- Article
In Situ Geochemical Analysis of Organics in Growth Lines of Antarctic Scallop Shells: Implications for Sclerochronology.
- Published in:
- Minerals (2075-163X), 2020, v. 10, n. 6, p. 529, doi. 10.3390/min10060529
- By:
- Publication type:
- Article
Excitation Dynamics in Hetero-bichromophoric Calixarene Systems.
- Published in:
- ChemPhysChem, 2016, v. 17, n. 11, p. 1686, doi. 10.1002/cphc.201501065
- By:
- Publication type:
- Article
Ab Initio Study of the Magneto-Optical Rotation of Diastereoisomers.
- Published in:
- ChemPhysChem, 2008, v. 9, n. 3, p. 462, doi. 10.1002/cphc.200700650
- By:
- Publication type:
- Article
A computational approach to the resonance Raman spectrum of doxorubicin in aqueous solution.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 2, p. 1, doi. 10.1007/s00214-015-1781-9
- By:
- Publication type:
- Article
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 4, p. 1, doi. 10.1007/s00214-012-1201-3
- By:
- Publication type:
- Article
Modelling vibrational coupling in DNA oligomers: a computational strategy combining QM and continuum solvation models.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 3, p. 1, doi. 10.1007/s00214-012-1157-3
- By:
- Publication type:
- Article
A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 1029, doi. 10.1007/s00214-006-0221-2
- By:
- Publication type:
- Article
Second-order Mø øller–Plesset second derivatives for the polarizable continuum model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 66, doi. 10.1007/s00214-003-0521-8
- By:
- Publication type:
- Article
When Tautomers Matter: UV‐Vis Absorption Spectra of Hypoxanthine in Aqueous Solution from Fully Atomistic Simulations.
- Published in:
- ChemPhysChem, 2024, v. 25, n. 16, p. 1, doi. 10.1002/cphc.202400107
- By:
- Publication type:
- Article
Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine.
- Published in:
- Chirality, 2013, v. 25, n. 11, p. 701, doi. 10.1002/chir.22200
- By:
- Publication type:
- Article
Modeling solvent effects on chiroptical properties.
- Published in:
- Chirality, 2011, v. 23, n. 9, p. 717, doi. 10.1002/chir.20984
- By:
- Publication type:
- Article
Front Cover: The Role of Spike Protein Mutations in the Infectious Power of SARS‐COV‐2 Variants: A Molecular Interaction Perspective (ChemBioChem 7/2022).
- Published in:
- ChemBioChem, 2022, v. 23, n. 7, p. 1, doi. 10.1002/cbic.202100585
- By:
- Publication type:
- Article
The Role of Spike Protein Mutations in the Infectious Power of SARS‐COV‐2 Variants: A Molecular Interaction Perspective.
- Published in:
- ChemBioChem, 2022, v. 23, n. 7, p. 1, doi. 10.1002/cbic.202100393
- By:
- Publication type:
- Article
Binding of SARS‐CoV‐2 to Cell Receptors: A Tale of Molecular Evolution.
- Published in:
- ChemBioChem, 2021, v. 22, n. 4, p. 724, doi. 10.1002/cbic.202000618
- By:
- Publication type:
- Article
The Role of Hydrogen Bonding in the Raman Spectral Signals of Caffeine in Aqueous Solution.
- Published in:
- Molecules, 2024, v. 29, n. 13, p. 1, doi. 10.3390/molecules29133035
- By:
- Publication type:
- Article
Dissecting Bonding Interactions in Cysteine Dimers.
- Published in:
- Molecules, 2022, v. 27, n. 24, p. 8665, doi. 10.3390/molecules27248665
- By:
- Publication type:
- Article
Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman.
- Published in:
- Molecules, 2022, v. 27, n. 2, p. 442, doi. 10.3390/molecules27020442
- By:
- Publication type:
- Article
Simulating vertical excitation energies of solvated dyes: From continuum to polarizable discrete modeling.
- Published in:
- International Journal of Quantum Chemistry, 2019, v. 119, n. 1, p. N.PAG, doi. 10.1002/qua.25684
- By:
- Publication type:
- Article
Integrated QM/polarizable MM/continuum approaches to model chiroptical properties of strongly interacting solute-solvent systems.
- Published in:
- International Journal of Quantum Chemistry, 2016, v. 116, n. 21, p. 1532, doi. 10.1002/qua.25199
- By:
- Publication type:
- Article
Exploring Biases in Atom Probe Tomography Compositional Analysis of Minerals.
- Published in:
- Geostandards & Geoanalytical Research, 2021, v. 45, n. 3, p. 457, doi. 10.1111/ggr.12395
- By:
- Publication type:
- Article
Computational study of conformational and chiroptical properties of (2 R,3 S,4 R)-(+)-3,3′,4,4′,7-flavanpentol.
- Published in:
- Chirality, 2005, v. 17, n. 9, p. 577, doi. 10.1002/chir.20210
- By:
- Publication type:
- Article
On the nature of charge-transfer excitations for molecules in aqueous solution: a polarizable QM/MM study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 6, p. 1, doi. 10.1007/s00214-018-2259-3
- By:
- Publication type:
- Article
A polarizable embedding approach to second harmonic generation (SHG) of molecular systems in aqueous solutions.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 6, p. 1, doi. 10.1007/s00214-018-2247-7
- By:
- Publication type:
- Article
Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study.
- Published in:
- Molecules, 2020, v. 25, n. 24, p. 5853, doi. 10.3390/molecules25245853
- By:
- Publication type:
- Article
Fully atomistic modeling of plasmonic bimetallic nanoparticles: nanoalloys and core-shell systems.
- Published in:
- Frontiers in Photonics, 2023, v. 4, p. 1, doi. 10.3389/fphot.2023.1199598
- By:
- Publication type:
- Article
Fully atomistic modeling of plasmonic bimetallic nanoparticles: nanoalloys and core-shell systems.
- Published in:
- Frontiers in Photonics, 2023, v. 4, p. 1, doi. 10.3389/fphot.2023.1199598
- By:
- Publication type:
- Article
Computational Design, Synthesis, and Mechanochromic Properties of New Thiophene-Based π-Conjugated Chromophores.
- Published in:
- Chemistry - A European Journal, 2013, v. 19, n. 6, p. 1996, doi. 10.1002/chem.201203672
- By:
- Publication type:
- Article
Effect of lactate, glycine, and citrate on the kinetics of montmorillonite dissolution.
- Published in:
- American Mineralogist, 2011, v. 96, n. 5/6, p. 768, doi. 10.2138/am.2011.3694
- By:
- Publication type:
- Article
David Bishop's approach to vibrational dynamic contributions to molecular properties: Application to Jones and magnetoelectric birefringences in diatomic molecules.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 4, p. 760, doi. 10.1002/qua.22813
- By:
- Publication type:
- Article
Cavity field effects within a polarizable continuum model of solvation: Application to the calculation of electronic circular dichroism spectra of R-(+)-3-methyl-cyclopentanone.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 4, p. 826, doi. 10.1002/qua.22804
- By:
- Publication type:
- Article
Infrared linear dichroism in stretched films: Quantum mechanical approach within the polarizable continuum model.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 104, n. 5, p. 716, doi. 10.1002/qua.20523
- By:
- Publication type:
- Article
Effect of the environment on vibrational infrared and circular dichroism spectra of (s)-proline.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 104, n. 5, p. 744, doi. 10.1002/qua.20545
- By:
- Publication type:
- Article
Analytical gradients for MP2, double hybrid functionals, and TD- DFT with polarizable embedding described by fluctuating charges.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 31, p. 2271, doi. 10.1002/jcc.24195
- By:
- Publication type:
- Article