| 1 |
Cryptophanes for Methane and Xenon Encapsulation: A Comparative Density Functional Theory Study of Binding Properties and NMR Chemical Shifts
Demissie TB, Ruud K, Hansen JH
Journal of Physical Chemistry A, 121(50), 9669, 2017 |
| 2 |
Structure, NMR and Electronic Spectra of [m.n]Paracyclophanes with Varying Bridges Lengths (m, n=2-4)
Demissie TB, Dodziuk H, Waluk J, Ruud K, Pietrzak M, Vetokhina V, Szymanski S, Jaiwinski J, Hopf H
Journal of Physical Chemistry A, 120(5), 724, 2016 |
| 3 |
Four-Component Relativistic Density Functional Theory Calculations of EPR g- and Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition-Metal Complexes with Large Tensor Anisotropies and Higher-Order Spin-Orbit Effects
Gohr S, Hrobarik P, Repisky M, Komorovsky S, Ruud K, Kaupp M
Journal of Physical Chemistry A, 119(51), 12892, 2015 |
| 4 |
Polarizable Density Embedding: A New QM/QM/MM-Based Computational Strategy
Olsen JMH, Steinmann C, Ruud K, Kongsted J
Journal of Physical Chemistry A, 119(21), 5344, 2015 |
| 5 |
Polarizable Density Embedding: A New QM/QM/MM-based Computational Strategy (vol 119, pg 5344, 2015)
Olsen JMH, Steinmann C, Ruud K, Kongsted J
Journal of Physical Chemistry A, 119(26), 6928, 2015 |
| 6 |
Analytic Density Functional Theory Calculations of Pure Vibrational Hyperpolarizabilities: The First Dipole Hyperpolarizability of Retinal and Related Molecules
Gao B, Ringholm M, Bast R, Ruud K, Thorvaldsen AJ, Jaszunski M
Journal of Physical Chemistry A, 118(4), 748, 2014 |
| 7 |
Analytic Density-Functional Theory Calculations of Pure Vibrational Hyperpolarizabilities: The First Dipole Hyperpolarizability of Retinal and Related Molecules (vol 118, pg 748, 2014)
Gao B, Ringholm M, Bast R, Ruud K, Thorvaldsen AJ, Jaszunski M
Journal of Physical Chemistry A, 118(15), 2835, 2014 |
| 8 |
Spin-Rotation and NMR Shielding Constants in XF Molecules (X = B, Al, Ga, In, and Tl)
Jaszunski M, Demissie TB, Ruud K
Journal of Physical Chemistry A, 118(40), 9588, 2014 |
| 9 |
Cob(I)alamin: Insight Into the Nature of Electronically Excited States Elucidated via Quantum Chemical Computations and Analysis of Absorption, CD and MCD Data
Kornobis K, Ruud K, Kozlowski PM
Journal of Physical Chemistry A, 117(5), 863, 2013 |
| 10 |
Determination of Absolute Configuration and Conformation of a Cyclic Dipeptide by NMR and Chiral Spectroscopic Methods
Li XJ, Hopmann KH, Hudecova J, Isaksson J, Novotna J, Stensen W, Andrushchenko V, Urbanova M, Svendsen JS, Bour P, Ruud K
Journal of Physical Chemistry A, 117(8), 1721, 2013 |
