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Investigation of Ammonium Nitrate Contaminants Based on Computational Chemistry Approach.
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- CET Journal - Chemical Engineering Transactions, 2019, v. 77, p. 325, doi. 10.3303/CET1977055
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- Publication type:
- Article
Design, synthesis, biological evaluation, NMR and DFT studies of structurally simplified trimethoxy benzamides as selective P-glycoprotein inhibitors: the role of molecular flatness.
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- Chemical Biology & Drug Design, 2016, v. 88, n. 6, p. 820, doi. 10.1111/cbdd.12811
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- Article
Functionalized Graphene as an Electron-Cascade Acceptor for Air-Processed Organic Ternary Solar Cells.
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- Advanced Functional Materials, 2015, v. 25, n. 25, p. 3870, doi. 10.1002/adfm.201501052
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- Article
Effects of Anthryl Groups on the Charge Transport and Photovoltaic Properties of Small Triarylamine‐Based Donor‐Acceptor Molecules: A Joint Experimental and Theoretical Study.
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- ChemistrySelect, 2017, v. 2, n. 22, p. 6296, doi. 10.1002/slct.201701305
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- Publication type:
- Article
Density Functional Determination of the Energetics of the Formation of trans-Stilbene Catalyzed by Sulfenate Anions.
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- ChemCatChem, 2017, v. 9, n. 2, p. 278, doi. 10.1002/cctc.201601195
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- Article
Anchoring groups for dyes in p-DSSC application: insights from DFT.
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- Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3155-1
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- Article
Benchmarking the DFT methodology for assessing antioxidant-related properties: quercetin and edaravone as case studies.
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- Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3118-6
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- Article
Molecular dynamics simulations of a lithium/sodium carbonate mixture.
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- Journal of Molecular Modeling, 2016, v. 22, n. 3, p. 1, doi. 10.1007/s00894-016-2921-4
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- Publication type:
- Article
Assessing modern GGA functionals for solids.
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- Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2791, doi. 10.1007/s00894-012-1646-2
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- Publication type:
- Article
Ethylene dimerization catalyzed by mixed phosphine-iminophosphorane nickel(II) complexes: a DFT investigation.
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- Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2107, doi. 10.1007/s00894-012-1631-9
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- Publication type:
- Article
Development of a QSPR model for predicting thermal stabilities of nitroaromatic compounds taking into account their decomposition mechanisms.
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- Journal of Molecular Modeling, 2011, v. 17, n. 10, p. 2443, doi. 10.1007/s00894-010-0908-0
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- Publication type:
- 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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- Publication type:
- Article
Computational Insights into Excited-State Proton-Transfer Reactions in Azo and Azomethine Dyes.
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- ChemPhysChem, 2015, v. 16, n. 18, p. 3966, doi. 10.1002/cphc.201500589
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- Publication type:
- Article
Controlled Tautomeric Switching in Azonaphthols Tuned by Substituents on the Phenyl Ring.
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- ChemPhysChem, 2015, v. 16, n. 3, p. 649, doi. 10.1002/cphc.201402691
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- Publication type:
- 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
Exploring the limits of recent exchange–correlation functionals in modeling lithium/benzene interaction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1810-3
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- Article
Optical properties of the dibenzothiazolylphenol molecular crystals through ONIOM calculations: the effect of the electrostatic embedding scheme.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1808-x
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- Publication type:
- Article
Semiconducting and optical properties of selected binary compounds by linear response DFT+U and hybrid functional methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 3, p. 1, doi. 10.1007/s00214-016-1833-9
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- Publication type:
- Article
22π-Electrons [1.1.1.1.1] pentaphyrin as a new photosensitizing agent for water disinfection: experimental and theoretical characterization.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 2, p. 1, doi. 10.1007/s00214-015-1794-4
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- Article
Investigating the role of the π-bridge characteristics in donor–π-spacer–acceptor type dyes for solar cell application: a theoretical study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 2, p. 1, doi. 10.1007/s00214-015-1748-x
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- Article
Non-parametrized functionals with empirical dispersion corrections: A happy match?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 1, p. 1, doi. 10.1007/s00214-014-1602-6
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- Article
Assessing the performances of some recently proposed density functionals for the description of organometallic structures.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 12, p. 1, doi. 10.1007/s00214-013-1401-5
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- Article
Probing the performances of HISS functionals for the description of excited states of molecular systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 11, p. 1, doi. 10.1007/s00214-013-1396-y
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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
Generalized gradient exchange functionals based on the gradient-regulated connection: a new member of the TCA family.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 3, p. 1, doi. 10.1007/s00214-012-1184-0
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- Publication type:
- Article
Adsorption of successive layers of H molecules on a model copper surface: performances of second- to fifth-rung exchange-correlation functionals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 3, p. 1, doi. 10.1007/s00214-012-1189-8
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- Publication type:
- Article
Ruthenium(II) complexes with new large-surface ligands based on electron-accepting expanded pyridiniums: insights from density functional theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1107-0
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- Publication type:
- Article
Assessment of the ωB97 family for excited-state calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 1, p. 127, doi. 10.1007/s00214-010-0783-x
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- Article
Activation enthalpies of pericyclic reactions: the performances of some recently proposed functionals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 122, n. 5/6, p. 257, doi. 10.1007/s00214-008-0503-y
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- Article
A theoretical investigation on the interaction of a new gene vector with DNA.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 507, doi. 10.1007/s00214-008-0426-7
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- Article
On the TD-DFT UV/vis spectra accuracy: the azoalkanes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 405, doi. 10.1007/s00214-008-0424-9
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- Publication type:
- Article
Solvation effects on cation–π interactions: a test study involving the quaternary ammonium ion.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 176, doi. 10.1007/s00214-003-0507-6
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- Article
Solvent effects on molecular reactivity descriptors: some test cases.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 188, doi. 10.1007/s00214-003-0548-x
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- Publication type:
- Article
In Silico Investigation of the Aggregation‐Caused Quenching: the "Tolane‐Based Molecule" Case.
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- ChemPhotoChem, 2019, v. 3, n. 9, p. 794, doi. 10.1002/cptc.201900117
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- Publication type:
- Article
Aggregation‐Induced Emission: A Challenge for Computational Chemistry Taking TPA‐BMO as an Example**.
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- ChemPhysChem, 2021, v. 22, n. 17, p. 1802, doi. 10.1002/cphc.202100239
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- Article
Development of Simple QSPR Models for the Prediction of the Heat of Decomposition of Organic Peroxides.
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- Molecular Informatics, 2017, v. 36, n. 10, p. n/a, doi. 10.1002/minf.201700024
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- Article
Predicting the Thermal Stability of Nitroaromatic Compounds Using Chemoinformatic Tools.
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- Molecular Informatics, 2011, v. 30, n. 6/7, p. 623, doi. 10.1002/minf.201000077
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- Publication type:
- Article
Computation of covalent and noncovalent structural parameters at low computational cost: Efficiency of the DH‐SVPD method.
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- International Journal of Quantum Chemistry, 2020, v. 120, n. 13, p. 1, doi. 10.1002/qua.26233
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- Publication type:
- Article
Nonempirical (double‐hybrid) density functionals applied to atomic excitation energies: A systematic basis set investigation.
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- International Journal of Quantum Chemistry, 2020, v. 120, n. 11, p. 1, doi. 10.1002/qua.26193
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- Publication type:
- Article
Does the gradient‐regulated connection improve the description of correlated metal bond properties?
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- International Journal of Quantum Chemistry, 2019, v. 119, n. 6, p. N.PAG, doi. 10.1002/qua.25831
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- Publication type:
- Article
Dioxygenation of metal(II)‐cysteinato complexes in CDO biomimetic models: Can ruthenium and osmium reach iron performances?
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 9, p. 1, doi. 10.1002/qua.25525
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- Publication type:
- Article
Basis set and functional effects on excited-state properties: Three bicyclic chromogens as working examples.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 9, p. 2135, doi. 10.1002/qua.23208
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- Article
Preface.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 9, p. 2031, doi. 10.1002/qua.23260
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- Publication type:
- Article
Synergistic Effects in Pt<sup>II</sup>-Porphyrinoid Dyes as Candidates for a Dual-Action Anticancer Therapy: A Theoretical Exploration.
- Published in:
- Chemistry - A European Journal, 2017, v. 23, n. 60, p. 15124, doi. 10.1002/chem.201702876
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- Publication type:
- Article
Corrigendum: Synergistic Effects of Metals in a Promising Ru<sup>II</sup>−Pt<sup>II</sup> Assembly for a Combined Anticancer Approach: Theoretical Exploration of the Photophysical Properties.
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- Chemistry - A European Journal, 2016, v. 22, n. 47, p. 16710, doi. 10.1002/chem.201604661
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- Article
Inside Cover: Synergistic Effects of Metals in a Promising Ru<sup>II</sup>−Pt<sup>II</sup> Assembly for a Combined Anticancer Approach: Theoretical Exploration of the Photophysical Properties (Chem. Eur. J. 27/2016).
- Published in:
- Chemistry - A European Journal, 2016, v. 22, n. 27, p. 9034, doi. 10.1002/chem.201602147
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- Publication type:
- Article
Synergistic Effects of Metals in a Promising Ru<sup>II</sup>−Pt<sup>II</sup> Assembly for a Combined Anticancer Approach: Theoretical Exploration of the Photophysical Properties.
- Published in:
- Chemistry - A European Journal, 2016, v. 22, n. 27, p. 9162, doi. 10.1002/chem.201601089
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- Publication type:
- Article
Mechanistic Insights into CN Coupling Catalyzed by 1,3-Diketonate-Ligated Copper: Unprecedented Activation of Aryl Iodide.
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- ChemCatChem, 2011, v. 3, n. 2, p. 305, doi. 10.1002/cctc.201000230
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- Publication type:
- Article
Toward a general protocol for the study of static and dynamic properties of hydrogen-bonded systems.
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- International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 429, doi. 10.1002/(SICI)1097-461X(1997)61:3<429::AID-QUA10>3.0.CO;2-4
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- Article
First-row transition-metal hydrides: A challenging playground for new theoretical approaches.
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- International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 443, doi. 10.1002/(SICI)1097-461X(1997)61:3<443::AID-QUA11>3.0.CO;2-A
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- Publication type:
- Article