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A Theoretical Study of Hydrogen Abstraction Reactions in Guanosine and Uridine.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 9, p. 8192, doi. 10.3390/ijms24098192
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A Combined Experimental and Theoretical Study of ESR Hyperfine Coupling Constants for N,N,N',N' -Tetrasubstituted p -Phenylenediamine Radical Cations.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 4, p. 3447, doi. 10.3390/ijms24043447
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- Article
Theoretical study of the NMR chemical shift of Xe in supercritical condition.
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- Journal of Molecular Modeling, 2018, v. 24, n. 3, p. 0, doi. 10.1007/s00894-018-3600-4
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- Article
The Effect of Solvation on the Radiation Damage Rate Constants for Adenine.
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- ChemPhysChem, 2016, v. 17, n. 19, p. 3086, doi. 10.1002/cphc.201600533
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- Article
The Anomalous Deuterium Isotope Effect in the NMR Spectrum of Methane: An Analysis in Localized Molecular Orbitals.
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- ChemPhysChem, 2008, v. 9, n. 9, p. 1259, doi. 10.1002/cphc.200800119
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- Article
Heterobimetallic Nitride Complexes from Terminal Chromium(V) Nitride Complexes: Hyperfine Coupling Increases with Distance.
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- Angewandte Chemie, 2011, v. 123, n. 19, p. 4572, doi. 10.1002/ange.201008153
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- Article
On the geometry dependence of the nuclear magnetic resonance chemical shift of mercury in thiolate complexes: A relativistic density functional theory study.
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- Magnetic Resonance in Chemistry, 2024, v. 62, n. 9, p. 648, doi. 10.1002/mrc.5452
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- Article
The aug‐cc‐pVTZ‐J basis set for the p‐block fourth‐row elements Ga, Ge, As, Se, and Br.
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- Magnetic Resonance in Chemistry, 2021, v. 59, n. 11, p. 1134, doi. 10.1002/mrc.5166
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- Article
Azo‐hydrazone molecular switches: Synthesis and NMR conformational investigation.
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- Magnetic Resonance in Chemistry, 2021, v. 59, n. 11, p. 1116, doi. 10.1002/mrc.5164
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Halogen effect on structure and <sup>13</sup>C NMR chemical shift of 3,6-disubstituted- N-alkyl carbazoles.
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- Magnetic Resonance in Chemistry, 2013, v. 51, n. 10, p. 630, doi. 10.1002/mrc.3992
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Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations.
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- Magnetic Resonance in Chemistry, 2013, v. 51, n. 8, p. 482, doi. 10.1002/mrc.3974
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- Article
From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations.
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- Magnetic Resonance in Chemistry, 2011, v. 49, n. 5, p. 231, doi. 10.1002/mrc.2738
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- Article
Structural trends of <sup>77</sup>Se<sup>1</sup>H spin-spin coupling constants and conformational behavior of 2-substituted selenophenes.
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- Magnetic Resonance in Chemistry, 2010, v. 48, n. 1, p. 44, doi. 10.1002/mrc.2537
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- Article
On the relation between the non-adiabatic vibrational reduced mass and the electric dipole moment gradient of a diatomic molecule.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 122, n. 3/4, p. 137, doi. 10.1007/s00214-008-0493-9
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- Article
A Density Functional Theory Study of Optical Rotation in Some Aziridine and Oxirane Derivatives.
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- ChemPhysChem, 2021, v. 22, n. 8, p. 764, doi. 10.1002/cphc.202001010
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- Article
Computational Prediction of <sup>1</sup>H and <sup>13</sup>C NMR Chemical Shifts for Protonated Alkylpyrroles: Electron Correlation and Not Solvation is the Salvation.
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- ChemPhysChem, 2019, v. 20, n. 1, p. 78, doi. 10.1002/cphc.201801066
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Benchmarking anisotropic polarizabilities for 14 (hetero)‐aromatic molecules at RPA, RPA(D), HRPA, HRPA(D), SOPPA, SOPPA(CC2), SOPPA(CCSD), CC2, CCSD and CC3 levels.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 9, p. 1, doi. 10.1002/qua.26593
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Frontispiece: Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF<sub>6</sub>]<sup>2−</sup> and [IrF<sub>6</sub>]<sup>2−</sup>.
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- Chemistry - A European Journal, 2018, v. 24, n. 20, p. 1, doi. 10.1002/chem.201882068
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Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF<sub>6</sub>]<sup>2−</sup> and [IrF<sub>6</sub>]<sup>2−</sup>.
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- Chemistry - A European Journal, 2018, v. 24, n. 20, p. 5124, doi. 10.1002/chem.201704653
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Cover Feature: Molecular Switching in Confined Spaces: Effects of Encapsulating the DHA/VHF Photo-Switch in Cucurbiturils (Chem. Eur. J. 67/2017).
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- Chemistry - A European Journal, 2017, v. 23, n. 67, p. 16916, doi. 10.1002/chem.201704331
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- Article
Molecular Switching in Confined Spaces: Effects of Encapsulating the DHA/VHF Photo-Switch in Cucurbiturils.
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- Chemistry - A European Journal, 2017, v. 23, n. 67, p. 17010, doi. 10.1002/chem.201703196
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- Article
Magnesium(II)‐ATP Complexes in 1‐Ethyl‐3‐Methylimidazolium Acetate Solutions Characterized by <sup>31</sup>Mg β‐Radiation‐Detected NMR Spectroscopy.
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- Angewandte Chemie, 2022, v. 134, n. 35, p. 1, doi. 10.1002/ange.202207137
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- Article
Correlated polarization propagator calculations of static polarizabilities.
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- International Journal of Quantum Chemistry, 1994, v. 50, n. 5, p. 317, doi. 10.1002/qua.560500502
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Second-order polarization propagator calculations of dynamic dipole polarizabilities and C<sub>6</sub> coefficients.
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- International Journal of Quantum Chemistry, 1991, v. 39, n. 5, p. 667, doi. 10.1002/qua.560390504
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- Article
Magnesium(II)‐ATP Complexes in 1‐Ethyl‐3‐Methylimidazolium Acetate Solutions Characterized by <sup>31</sup>Mg β‐Radiation‐Detected NMR Spectroscopy.
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- Angewandte Chemie International Edition, 2022, v. 61, n. 35, p. 1, doi. 10.1002/anie.202207137
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- Article
The best density functional theory functional for the prediction of <sup>1</sup>H and <sup>13</sup>C chemical shifts of protonated alkylpyrroles.
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- Journal of Computational Chemistry, 2021, v. 42, n. 18, p. 1248, doi. 10.1002/jcc.26540
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- Article
The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 7, p. 1, doi. 10.1007/s00214-018-2261-9
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On the convergence of the ccJ-pVXZ and pcJ-n basis sets in CCSD calculations of nuclear spin-spin coupling constants: some difficult cases.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 3, p. 1, doi. 10.1007/s00214-018-2217-0
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13 C NMR Chemical Shifts of Saccharides in the Solid State: A Density Functional Theory Study.
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- Magnetochemistry, 2023, v. 9, n. 8, p. 192, doi. 10.3390/magnetochemistry9080192
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- Article
The Importance of Solvent Effects in Calculations of NMR Coupling Constants at the Doubles Corrected Higher Random-Phase Approximation.
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- Magnetochemistry, 2023, v. 9, n. 4, p. 102, doi. 10.3390/magnetochemistry9040102
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Extending NMR Quantum Computation Systems by Employing Compounds with Several Heavy Metals as Qubits.
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- Magnetochemistry, 2022, v. 8, n. 5, p. 47, doi. 10.3390/magnetochemistry8050047
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The Importance of Anharmonicity and Solvent Effects on the OH Radical Attack on Nucleobases.
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- International Journal of Molecular Sciences, 2024, v. 25, n. 6, p. 3118, doi. 10.3390/ijms25063118
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Insight into the Mechanism of the Initial Reaction of an OH Radical with DNA/RNA Nucleobases: A Computational Investigation of Radiation Damage.
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- Chemistry - A European Journal, 2015, v. 21, n. 49, p. 17786, doi. 10.1002/chem.201503107
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First principle calculations of <sup>113</sup>Cd chemical shifts for proteins and model systems.
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- Journal of Biological Inorganic Chemistry (JBIC), 2004, v. 9, n. 5, p. 591, doi. 10.1007/s00775-004-0553-0
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- Article
David M. Bishop: Esteemed colleague and dear friend.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 4, p. 723, doi. 10.1002/qua.22825
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- Article
Heterobimetallic Nitride Complexes from Terminal Chromium(V) Nitride Complexes: Hyperfine Coupling Increases with Distance.
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- Angewandte Chemie International Edition, 2011, v. 50, n. 19, p. 4480, doi. 10.1002/anie.201008153
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- Publication type:
- Article
Noniterative Doubles Corrections to the Random Phase and Higher Random Phase Approximations: Singlet and Triplet Excitation Energies.
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- Journal of Computational Chemistry, 2020, v. 41, n. 1, p. 43, doi. 10.1002/jcc.26074
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- Article
RPA(D) and HRPA(D): Two new models for calculations of NMR indirect nuclear spin–spin coupling constants.
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- Journal of Computational Chemistry, 2018, v. 39, n. 32, p. 2647, doi. 10.1002/jcc.25712
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- Article
The influence of relativistic effects on nuclear magnetic resonance spin–spin coupling constant polarizabilities of H<sub>2</sub>O<sub>2</sub>, H<sub>2</sub>S<sub>2</sub>, H<sub>2</sub>Se<sub>2</sub>, and H<sub>2</sub>Te<sub>2</sub>.
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- Journal of Computational Chemistry, 2018, v. 39, n. 31, p. 2589, doi. 10.1002/jcc.25648
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Spin-orbit ZORA and four-component Dirac- Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers.
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- Journal of Computational Chemistry, 2016, v. 37, n. 4, p. 395, doi. 10.1002/jcc.24228
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On the importance of excited state dynamic response electron correlation in polarizable embedding methods.
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- Journal of Computational Chemistry, 2012, v. 33, n. 25, p. 2012, doi. 10.1002/jcc.23032
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Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: A basis set and correlation study.
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- Journal of Computational Chemistry, 2012, v. 33, n. 23, p. 1845, doi. 10.1002/jcc.23013
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- Article
The coupling constant polarizability and hyperpolarizabilty of <sup>1</sup> J(NH) in N-methylacetamide, and its application for the multipole spin-spin coupling constant polarizability/reaction field approach to solvation.
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- Journal of Computational Chemistry, 2011, v. 32, n. 15, p. 3168, doi. 10.1002/jcc.21897
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- Article