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Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

The Journal of chemical physics, 2008-09, Vol.129 (10), p.104103-104103-14

2008

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Benchmarks for electronically excited states: CASPT2, CC2, CCSD,and CC3

The Journal of chemical physics, 2008-04, Vol.128 (13), p.134110-134110-25

2008

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A Theoretical Study of Hydrogen Abstraction Reactions in Guanosine and Uridine

International journal of molecular sciences, 2023-05, Vol.24 (9), p.8192

2023

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Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

The Journal of chemical physics, 2020-06, Vol.152 (21), p.214115-214115

2020

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On the performance of HRPA(D) for NMR spin–spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds

The Journal of chemical physics, 2024-02, Vol.160 (6)

2024

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The Importance of Anharmonicity and Solvent Effects on the OH Radical Attack on Nucleobases

International journal of molecular sciences, 2024-03, Vol.25 (6), p.3118

2024

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Benchmarking Correlated Methods for Static and Dynamic Polarizabilities: The T145 Data Set Evaluated with RPA, RPA(D), HRPA, HRPA(D), SOPPA, SOPPA(CC2), SOPPA(CCSD), CC2, and CCSD

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-05, Vol.125 (17), p.3785-3792

2021

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Benchmarks of electronically excited states: basis set effects on CASPT2 results

The Journal of chemical physics, 2010-11, Vol.133 (17), p.174318-174318

2010

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The influence of maternal and paternal factors on time to pregnancy—a Dutch population-based birth-cohort study: the GECKO Drenthe study

Human reproduction (Oxford), 2012-02, Vol.27 (2), p.583-593

2012

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Detection of the human specific Bacteroides genetic marker provides evidence of widespread sewage contamination of stormwater in the urban environment

Water research (Oxford), 2011-08, Vol.45 (14), p.4081-4091

2011

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Benchmarking doubles-corrected random-phase approximation methods for frequency dependent polarizabilities: Aromatic molecules calculated at the RPA, HRPA, RPA(D), HRPA(D), and SOPPA levels

The Journal of chemical physics, 2020-06, Vol.152 (23), p.234101-234101

2020

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A tale of two vectors: A Lanczos algorithm for calculating RPA mean excitation energies

The Journal of chemical physics, 2022-01, Vol.156 (1), p.014102-014102

2022

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Importance of Triples Contributions to NMR Spin–Spin Coupling Constants Computed at the CC3 and CCSDT Levels

Journal of chemical theory and computation, 2017-02, Vol.13 (2), p.696-709

2017

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Development of polarization consistent basis sets for spin-spin coupling constant calculations for the atoms Li, Be, Na, and Mg

The Journal of chemical physics, 2018-07, Vol.149 (4), p.044117-044117

2018

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A Physical Model of the Proton Radiation Belts of Jupiter inside Europa's Orbit

Journal of geophysical research. Space physics, 2018-05, Vol.123 (5), p.3512-3532

2018

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Calculation of electric field gradients in Cd() model complexes of the CueR protein metal site

Physical chemistry chemical physics : PCCP, 2023-05, Vol.25 (17), p.12277-12283

2023

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Skipping breakfast and overweight in 2- and 5-year-old Dutch children—the GECKO Drenthe cohort

International Journal of Obesity, 2014-04, Vol.38 (4), p.569-571

2014

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Free Molecule Studies by Perturbed γ-γ Angular Correlation: A New Path to Accurate Nuclear Quadrupole Moments

Physical review letters, 2021-03, Vol.126 (10), p.103001-103001, Article 103001

2021

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Benchmarking Correlated Methods for Frequency-Dependent Polarizabilities: Aromatic Molecules with the CC3, CCSD, CC2, SOPPA, SOPPA(CC2), and SOPPA(CCSD) Methods

Journal of chemical theory and computation, 2020-05, Vol.16 (5), p.3006-3018

2020

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Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies

The Journal of chemical physics, 2024-05, Vol.160 (20)

2024

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The Second-Order-Polarization-Propagator-Approximation (SOPPA) in a four-component spinor basis

The Journal of chemical physics, 2020-04, Vol.152 (13), p.134113-134113

2020

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The variational quantum eigensolver self-consistent field method within a polarizable embedded framework

The Journal of chemical physics, 2024-03, Vol.160 (12)

2024

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Optimized Basis Sets for Calculation of Electron Paramagnetic Resonance Hyperfine Coupling Constants: aug-cc-pVTZ-J for the 3d Atoms Sc–Zn

Journal of chemical theory and computation, 2011-12, Vol.7 (12), p.4077-4087

2011

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Pathological features of primary sclerosing cholangitis identified by bile proteomic analysis

Biochimica et biophysica acta. Molecular basis of disease, 2018-04, Vol.1864 (4), p.1380-1389

2018

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NMR parameters of FNNF as a test for coupled-cluster methods: CCSDT shielding and CC3 spin-spin coupling

Physical chemistry chemical physics : PCCP, 2020-09, Vol.22 (37), p.2135-21359

2020

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Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

Benchmarks for electronically excited states: CASPT2, CC2, CCSD,and CC3

A Theoretical Study of Hydrogen Abstraction Reactions in Guanosine and Uridine

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

On the performance of HRPA(D) for NMR spin–spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds

The Importance of Anharmonicity and Solvent Effects on the OH Radical Attack on Nucleobases

Benchmarking Correlated Methods for Static and Dynamic Polarizabilities: The T145 Data Set Evaluated with RPA, RPA(D), HRPA, HRPA(D), SOPPA, SOPPA(CC2), SOPPA(CCSD), CC2, and CCSD

Benchmarks of electronically excited states: basis set effects on CASPT2 results

The influence of maternal and paternal factors on time to pregnancy—a Dutch population-based birth-cohort study: the GECKO Drenthe study

Detection of the human specific Bacteroides genetic marker provides evidence of widespread sewage contamination of stormwater in the urban environment

Benchmarking doubles-corrected random-phase approximation methods for frequency dependent polarizabilities: Aromatic molecules calculated at the RPA, HRPA, RPA(D), HRPA(D), and SOPPA levels

A tale of two vectors: A Lanczos algorithm for calculating RPA mean excitation energies

Importance of Triples Contributions to NMR Spin–Spin Coupling Constants Computed at the CC3 and CCSDT Levels

Development of polarization consistent basis sets for spin-spin coupling constant calculations for the atoms Li, Be, Na, and Mg

A Physical Model of the Proton Radiation Belts of Jupiter inside Europa's Orbit

Calculation of electric field gradients in Cd() model complexes of the CueR protein metal site

Skipping breakfast and overweight in 2- and 5-year-old Dutch children—the GECKO Drenthe cohort

Free Molecule Studies by Perturbed γ-γ Angular Correlation: A New Path to Accurate Nuclear Quadrupole Moments

Benchmarking Correlated Methods for Frequency-Dependent Polarizabilities: Aromatic Molecules with the CC3, CCSD, CC2, SOPPA, SOPPA(CC2), and SOPPA(CCSD) Methods

Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies

The Second-Order-Polarization-Propagator-Approximation (SOPPA) in a four-component spinor basis

The variational quantum eigensolver self-consistent field method within a polarizable embedded framework

Optimized Basis Sets for Calculation of Electron Paramagnetic Resonance Hyperfine Coupling Constants: aug-cc-pVTZ-J for the 3d Atoms Sc–Zn

Pathological features of primary sclerosing cholangitis identified by bile proteomic analysis

NMR parameters of FNNF as a test for coupled-cluster methods: CCSDT shielding and CC3 spin-spin coupling

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