selected publications
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academic article
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A Physical Model of the Proton Radiation Belts of Jupiter inside Europa's Orbit.
Journal of Geophysical Research Space Physics.
123.
2018
Analysis of the interactions in FCCF:(H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants.
Molecular Physics.
116.
2018
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.
149.
2018
Direct observation of Mg 2+ complexes in ionic liquid solutions by 31 Mg β-NMR spectroscopy.
Dalton Transactions.
47.
2018
On the convergence of the ccJ-pVXZ and pcJ-n basis sets in CCSD calculations of nuclear spin–spin coupling constants: some difficult cases.
Theoretical Chemistry Accounts.
137.
2018
RPA(D) and HRPA(D): Two new models for calculations of NMR indirect nuclear spin–spin coupling constants.
Journal of Computational Chemistry.
39.
2018
Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF6]2− and [IrF6]2−.
Chemistry - A European Journal.
24.
2018
The influence of relativistic effects on nuclear magnetic resonance spin–spin coupling constant polarizabilities of H2O2, H2S2, H2Se2, and H2Te2.
Journal of Computational Chemistry.
39.
2018
The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water.
Theoretical Chemistry Accounts.
137.
2018
Theoretical study of the NMR chemical shift of Xe in supercritical condition.
Journal of Molecular Modeling.
24.
2018
Z-dependence of mean excitation energies for second and third row atoms and their ions..
The Journal of Chemical Physics.
148.
2018
Azadioxatriangulenium and Diazaoxatriangulenium: Quantum Yields and Fundamental Photophysical Properties..
ACS Omega.
2.
2017
Cover Feature: Molecular Switching in Confined Spaces: Effects of Encapsulating the DHA/VHF Photo‐Switch in Cucurbiturils (Chem. Eur. J. 67/2017).
Chemistry - A European Journal.
23.
2017
Importance of Triples Contributions to NMR Spin-Spin Coupling Constants Computed at the CC3 and CCSDT Levels..
Journal of Chemical Theory and Computation.
13.
2017
Mean excitation energies for molecular ions.
Nuclear Instruments and Methods in Physics Research Section B Beam Interactions with Materials and Atoms.
394.
2017
Molecular Switching in Confined Spaces: Effects of Encapsulating the DHA/VHF Photo‐Switch in Cucurbiturils.
Chemistry - A European Journal.
23.
2017
On the convergence of zero-point vibrational corrections to nuclear shieldings and shielding anisotropies towards the complete basis set limit in water.
Molecular Physics.
115.
2017
Quadrupole moments of Cd and Zn nuclei: When solid-state, molecular, atomic, and nuclear theory meet.
EPL (Europhysics Letters).
117.
2017
Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations.
The European Physical Journal D.
70.
2016
DFT and experimental studies on structure and spectroscopic parameters of 3,6-diiodo-9-ethyl-9H-carbazole.
Structural Chemistry.
27.
2016
Ligand Sphere Conversions in Terminal Carbide Complexes.
Organometallics.
35.
2016
Spin‐orbit ZORA and four‐component Dirac–Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers.
Journal of Computational Chemistry.
37.
2016
The Effect of Solvation on the Radiation Damage Rate Constants for Adenine.
ChemPhysChem.
17.
2016
Anion binding by biotin[6]uril in water.
Organic & Biomolecular Chemistry.
13.
2015
Exploring the relationship between the conformation and p K a : can a p K a value be used to determine the conformational equilibrium?.
Organic & Biomolecular Chemistry.
13.
2015
Insight into the Mechanism of the Initial Reaction of an OH Radical with DNA/RNA Nucleobases: A Computational Investigation of Radiation Damage.
Chemistry - A European Journal.
21.
2015
Kinetics and Thermodynamics of the Reaction between the (•)OH Radical and Adenine: A Theoretical Investigation..
The Journal of Physical Chemistry A.
119.
2015
Molecular modeling and experimental studies on structure and NMR parameters of 9-benzyl-3,6-diiodo-9H-carbazole.
Structural Chemistry.
26.
2015
On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants.
The Journal of Chemical Physics.
143.
2015
Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths.
Molecular Physics.
113.
2015
Communication: Localized molecular orbital analysis of the effect of electron correlation on the anomalous isotope effect in the NMR spin-spin coupling constant in methane.
The Journal of Chemical Physics.
141.
2014
Coupled cluster calculations of mean excitation energies of the noble gas atoms He, Ne and Ar and of the H2 molecule.
Molecular Physics.
112.
2014
On the transferability of atomic contributions to the optical rotatory power of hydrogen peroxide, methyl hydroperoxide and dimethyl peroxide.
Molecular Physics.
112.
2014
The Dalton quantum chemistry program system.
Wiley Interdisciplinary Reviews Computational Molecular Science.
4.
2014
The Second-Order Polarization Propagator Approximation (SOPPA) method coupled to the polarizable continuum model.
Computational and Theoretical Chemistry.
1040.
2014
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chapter
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Chapter Eight Continuum Contributions to Dipole Oscillator-Strength Sum Rules for Hydrogen in Finite Basis Sets.
Elsevier.
2017
Chapter 7 Rovibrational and Temperature Effects in Theoretical Studies of NMR Parameters.
Royal Society of Chemistry (RSC).
2016
Chapter Three The Mean Excitation Energy of Atomic Ions.
Elsevier.
2015
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conference paper
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SOPPA and CCSD vibrational corrections to NMR indirect spin-spin coupling constants of small hydrocarbons.
AIP Conference Proceedings.
2015
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dataset
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Ligand Sphere Conversions in Terminal Carbide Complexes.
american-chemical-society.
2016
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hide from search
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Chapter Three On the Determination of the Mean Excitation Energy of Water
2013
Effective potential energy curves of the ground electronic state of CH+..
The Journal of Chemical Physics.
2013
Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations.
Magnetic Resonance in Chemistry.
2013
Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para-nitroaniline.
Molecular Physics.
2013
First example of a high-level correlated calculation of the indirect spin–spin coupling constants involving tellurium: tellurophene and divinyl telluride.
Physical Chemistry Chemical Physics.
2013
Halogen effect on structure and 13C NMR chemical shift of 3,6‐disubstituted‐N‐alkyl carbazoles.
Magnetic Resonance in Chemistry.
2013
Magnetic interactions in oxide-bridged dichromium(III) complexes. Computational determination of the importance of non-bridging ligands.
Inorganica Chimica Acta.
2013
Quantum-dynamical Modeling of the Rydberg to Valence Excited-State Internal Conversion in Cyclobutanone and Cyclopentanone.
EPJ Web of Conferences.
2013
Relation between properties of long-range diatomic bound states.
Physical Review A.
2013
Validating and Analyzing EPR Hyperfine Coupling Constants with Density Functional Theory..
Journal of Chemical Theory and Computation.
2013