| Year |
Citation |
Score |
| 2023 |
Eikås KDR, Krupová M, Kristoffersen T, Beerepoot MTP, Ruud K. Can the absolute configuration of cyclic peptides be determined with vibrational circular dichroism? Physical Chemistry Chemical Physics : Pccp. PMID 37190985 DOI: 10.1039/d2cp04942b |
0.787 |
|
| 2023 |
Karak P, Moitra T, Ruud K, Chakrabarti S. Photophysics of uracil: an explicit time-dependent generating function-based method combining both nonadiabatic and spin-orbit coupling effects. Physical Chemistry Chemical Physics : Pccp. 25: 8209-8219. PMID 36881024 DOI: 10.1039/d2cp05955j |
0.3 |
|
| 2023 |
Konecny L, Komorovsky S, Vicha J, Ruud K, Repisky M. Exact Two-Component TDDFT with Simple Two-Electron Picture-Change Corrections: X-ray Absorption Spectra Near L- and M-Edges of Four-Component Quality at Two-Component Cost. The Journal of Physical Chemistry. A. 127: 1360-1376. PMID 36722848 DOI: 10.1021/acs.jpca.2c08307 |
0.811 |
|
| 2022 |
Jakubowska K, Pecul M, Ruud K. Vibrational Corrections to NMR Spin-Spin Coupling Constants from Relativistic Four-Component DFT Calculations. The Journal of Physical Chemistry. A. PMID 36135807 DOI: 10.1021/acs.jpca.2c05019 |
0.637 |
|
| 2022 |
Eikås KDR, Beerepoot MTP, Ruud K. A Computational Protocol for Vibrational Circular Dichroism Spectra of Cyclic Oligopeptides. The Journal of Physical Chemistry. A. PMID 35930395 DOI: 10.1021/acs.jpca.2c02953 |
0.82 |
|
| 2022 |
Chołuj M, Alam MM, Beerepoot MTP, Sitkiewicz SP, Matito E, Ruud K, Zaleśny R. Choosing Bad versus Worse: Predictions of Two-Photon-Absorption Strengths Based on Popular Density Functional Approximations. Journal of Chemical Theory and Computation. 18: 1046-1060. PMID 35080389 DOI: 10.1021/acs.jctc.1c01056 |
0.827 |
|
| 2021 |
Konecny L, Vicha J, Komorovsky S, Ruud K, Repisky M. Accurate X-ray Absorption Spectra near L- and M-Edges from Relativistic Four-Component Damped Response Time-Dependent Density Functional Theory. Inorganic Chemistry. 61: 830-846. PMID 34958215 DOI: 10.1021/acs.inorgchem.1c02412 |
0.806 |
|
| 2021 |
Jakubowska K, Pecul M, Ruud K. Relativistic Four-Component DFT Calculations of Vibrational Frequencies. The Journal of Physical Chemistry. A. PMID 34843253 DOI: 10.1021/acs.jpca.1c07398 |
0.666 |
|
| 2021 |
Dundas KOHM, Beerepoot MTP, Ringholm M, Reine S, Bast R, List NH, Kongsted J, Ruud K, Olsen JMH. Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model. Journal of Chemical Theory and Computation. PMID 34009969 DOI: 10.1021/acs.jctc.0c01323 |
0.838 |
|
| 2020 |
Alam MM, Beerepoot MTP, Ruud K. A generalized few-state model for the first hyperpolarizability. The Journal of Chemical Physics. 152: 244106. PMID 32610988 DOI: 10.1063/5.0010231 |
0.801 |
|
| 2020 |
Olsen JMH, Reine S, Vahtras O, Kjellgren E, Reinholdt P, Hjorth Dundas KO, Li X, Cukras J, Ringholm M, Hedegård ED, Di Remigio R, List NH, Faber R, Cabral Tenorio BN, Bast R, ... ... Ruud K, et al. Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems. The Journal of Chemical Physics. 152: 214115. PMID 32505165 DOI: 10.1063/1.5144298 |
0.776 |
|
| 2020 |
Repisky M, Komorovsky S, Kadek M, Konecny L, Ekström U, Malkin E, Kaupp M, Ruud K, Malkina OL, Malkin VG. ReSpect: Relativistic spectroscopy DFT program package. The Journal of Chemical Physics. 152: 184101. PMID 32414255 DOI: 10.1063/5.0005094 |
0.844 |
|
| 2020 |
Alam MM, Ruud K. Two-photon absorption in host-guest complexes Molecular Physics. DOI: 10.1080/00268976.2020.1777335 |
0.307 |
|
| 2020 |
Pomogaev V, Chiodo S, Ruud K, Kuznetsova R, Avramov P. Computational Investigation on the Photophysical Properties of Halogenated Tetraphenyl BODIPY The Journal of Physical Chemistry C. 124: 11100-11109. DOI: 10.1021/Acs.Jpcc.0C01742 |
0.366 |
|
| 2019 |
Konecny L, Repisky M, Ruud K, Komorovsky S. Relativistic four-component linear damped response TDDFT for electronic absorption and circular dichroism calculations. The Journal of Chemical Physics. 151: 194112. PMID 31757145 DOI: 10.1063/1.5128564 |
0.832 |
|
| 2019 |
Kadek M, Repisky M, Ruud K. All-electron fully relativistic Kohn-Sham theory for solids based on the Dirac-Coulomb Hamiltonian and Gaussian-type functions Physical Review B. 99. DOI: 10.1103/Physrevb.99.205103 |
0.664 |
|
| 2019 |
Pomogaev VA, Avramov PV, Ruud K. Photo-Transformation Trajectories of Nitro-Spiropyran in Hybrid Compounds with [60]Fullerene Journal of Physical Chemistry C. 123: 18215-18221. DOI: 10.1021/Acs.Jpcc.9B04197 |
0.328 |
|
| 2018 |
Demissie TB, Conradie J, Vazquez-Lima H, Ruud K, Ghosh A. Rare and Nonexistent Nitrosyls: Periodic Trends and Relativistic Effects in Ruthenium and Osmium Porphyrin-Based {MNO} Complexes. Acs Omega. 3: 10513-10516. PMID 31459176 DOI: 10.1021/acsomega.8b01434 |
0.793 |
|
| 2018 |
Konecny L, Kadek M, Komorovsky S, Ruud K, Repisky M. Resolution-of-identity accelerated relativistic two- and four-component electron dynamics approach to chiroptical spectroscopies. The Journal of Chemical Physics. 149: 204104. PMID 30501232 DOI: 10.1063/1.5051032 |
0.815 |
|
| 2018 |
Bora PL, Novotny J, Ruud K, Komorovsky S, Marek R. Electron-Spin Structure and Metal-Ligand Bonding in Open-Shell Systems from Relativistic EPR and NMR: A Case Study of Square-Planar Iridium Catalysts. Journal of Chemical Theory and Computation. PMID 30485092 DOI: 10.1021/Acs.Jctc.8B00914 |
0.716 |
|
| 2018 |
Paul L, Banerjee A, Paul A, Ruud K, Chakrabarti S. Unraveling the Microscopic Origin of Triplet Lasing from Organic solids. The Journal of Physical Chemistry Letters. PMID 30011206 DOI: 10.1021/Acs.Jpclett.8B02191 |
0.313 |
|
| 2018 |
Beerepoot MTP, Alam MM, Bednarska J, Bartkowiak W, Ruud K, Zalesny R. Benchmarking the Performance of Exchange-Correlation Functionals for Predicting Two-Photon Absorption Strengths. Journal of Chemical Theory and Computation. PMID 29852067 DOI: 10.1021/Acs.Jctc.8B00245 |
0.813 |
|
| 2018 |
Morgan WJ, Matthews DA, Ringholm M, Agarwal J, Gong JZ, Ruud K, Allen WD, Stanton JF, Schaefer HF. Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde. Journal of Chemical Theory and Computation. PMID 29474074 DOI: 10.1021/Acs.Jctc.7B01138 |
0.83 |
|
| 2018 |
Woywod C, Roy S, Maiti KS, Ruud K. An efficient pseudo-spectral method for the description of atomic electronic wave functions – Application to the hydrogen atom in a uniform magnetic field Chemical Physics. 515: 299-314. DOI: 10.1016/J.Chemphys.2018.09.025 |
0.776 |
|
| 2017 |
Demissie TB, Ruud K, Hansen JH. Cryptophanes for Methane and Xenon Encapsulation: A Comparative Density Functional Theory Study of Binding Properties and NMR Chemical Shifts. The Journal of Physical Chemistry. A. 121: 9669-9677. PMID 29178799 DOI: 10.1021/Acs.Jpca.7B10595 |
0.736 |
|
| 2017 |
Alam MM, Misra R, Ruud K. Interplay of twist angle and solvents with two-photon optical channel interference in aryl-substituted BODIPY dyes. Physical Chemistry Chemical Physics : Pccp. PMID 29077112 DOI: 10.1039/C7Cp05679F |
0.315 |
|
| 2017 |
Alam MM, Beerepoot MTP, Ruud K. Channel interference in multiphoton absorption. The Journal of Chemical Physics. 146: 244116. PMID 28668033 DOI: 10.1063/1.4990438 |
0.79 |
|
| 2017 |
Paul L, Chakrabarti S, Ruud K. Origin of Dual-Peak Phosphorescence and Ultralong Lifetime of 4,6-Diethoxy-2-carbazolyl-1,3,5-triazine. The Journal of Physical Chemistry Letters. 1253-1258. PMID 28252298 DOI: 10.1021/Acs.Jpclett.7B00462 |
0.389 |
|
| 2017 |
Shcherbin D, Thorvaldsen AJ, Ruud K, Coriani S, Rizzo A. Inside back cover Reaction Chemistry and Engineering. 2: 247-247. DOI: 10.1039/C7Re90009K |
0.757 |
|
| 2017 |
Pomogaev VA, Ramazanov RR, Ruud K, Artyukhov VY. Insight into the fluorescence quenching of Trp214 at HSA by the Dimetridazole ligand from simulation Journal of Photochemistry and Photobiology a-Chemistry. 354: 86-100. DOI: 10.1016/J.Jphotochem.2017.08.041 |
0.367 |
|
| 2017 |
Demissie TB, Ruud K. Darmstadtium, roentgenium, and copernicium form strong bonds with cyanide International Journal of Quantum Chemistry. 118: e25393. DOI: 10.1002/Qua.25393 |
0.727 |
|
| 2016 |
Jaszuński M, Antušek A, Demissie TB, Komorovsky S, Repisky M, Ruud K. Indirect NMR spin-spin coupling constants in diatomic alkali halides. The Journal of Chemical Physics. 145: 244308. PMID 28049325 DOI: 10.1063/1.4972892 |
0.814 |
|
| 2016 |
Di Remigio R, Beerepoot MT, Cornaton Y, Ringholm M, Steindal AH, Ruud K, Frediani L. Open-ended formulation of self-consistent field response theory with the polarizable continuum model for solvation. Physical Chemistry Chemical Physics : Pccp. PMID 27905594 DOI: 10.1039/C6Cp06814F |
0.815 |
|
| 2016 |
Konecny L, Kadek M, Komorovsky S, Malkina OL, Ruud K, Repisky M. Acceleration of relativistic electron dynamics by means of X2C transformation: application to the calculation of non-linear optical properties. Journal of Chemical Theory and Computation. PMID 27792323 DOI: 10.1021/Acs.Jctc.6B00740 |
0.807 |
|
| 2016 |
Steindal AH, Beerepoot MT, Ringholm M, List NH, Ruud K, Kongsted J, Olsen JM. Open-ended response theory with polarizable embedding: multiphoton absorption in biomolecular systems. Physical Chemistry Chemical Physics : Pccp. 18: 28339-28352. PMID 27722558 DOI: 10.1039/C6Cp05297E |
0.831 |
|
| 2016 |
Dodziuk H, Ruud K, Korona T, Demissie TB. Chiral recognition by fullerenes: CHFClBr enantiomers in the C82 cage. Physical Chemistry Chemical Physics : Pccp. 18: 26057-26068. PMID 27711524 DOI: 10.1039/C6Cp05030A |
0.722 |
|
| 2016 |
Demissie TB, Garabato BD, Ruud K, Kozlowski PM. Mercury Methylation by Cobalt Corrinoids: Relativistic Effects Dictate the Reaction Mechanism. Angewandte Chemie (International Ed. in English). PMID 27510509 DOI: 10.1002/Anie.201606001 |
0.648 |
|
| 2016 |
Cornaton Y, Ringholm M, Ruud K. Complete analytic anharmonic hyper-Raman scattering spectra. Physical Chemistry Chemical Physics : Pccp. 18: 22331-42. PMID 27459194 DOI: 10.1039/C6Cp03463B |
0.839 |
|
| 2016 |
Adrjan B, Makulski W, Jackowski K, Demissie TB, Ruud K, Antušek A, Jaszuński M. NMR absolute shielding scale and nuclear magnetic dipole moment of (207)Pb. Physical Chemistry Chemical Physics : Pccp. 18: 16483-90. PMID 27265668 DOI: 10.1039/C6Cp01781A |
0.701 |
|
| 2016 |
Jensen SR, Flå T, Jonsson D, Monstad RS, Ruud K, Frediani L. Magnetic properties with multiwavelets and DFT: the complete basis set limit achieved. Physical Chemistry Chemical Physics : Pccp. PMID 27087397 DOI: 10.1039/C6Cp01294A |
0.827 |
|
| 2016 |
Cornaton Y, Ringholm M, Louant O, Ruud K. Analytic calculations of anharmonic infrared and Raman vibrational spectra. Physical Chemistry Chemical Physics : Pccp. 18: 4201-15. PMID 26784673 DOI: 10.1039/C5Cp06657C |
0.836 |
|
| 2016 |
Friese DH, Ruud K. Three-photon circular dichroism: towards a generalization of chiroptical non-linear light absorption. Physical Chemistry Chemical Physics : Pccp. 18: 4174-84. PMID 26782622 DOI: 10.1039/C5Cp07102J |
0.784 |
|
| 2016 |
Demissie TB, Dodziuk H, Waluk J, Ruud K, Pietrzak M, Vetokhina V, Szymanski S, Jaźwiński J, Hopf H. Structure, NMR and Electronic Spectra of [m.n]Paracyclophanes with Varying Bridges Lengths (m, n = 2 - 4). The Journal of Physical Chemistry. A. PMID 26771219 DOI: 10.1021/Acs.Jpca.5B12168 |
0.728 |
|
| 2016 |
Anelli M, Ringholm M, Ruud K. Gauge-origin independent calculations of electric-field-induced second-harmonic generation circular intensity difference using London atomic orbitals Molecular Physics. 115: 241-251. DOI: 10.1080/00268976.2016.1249979 |
0.838 |
|
| 2016 |
Remigio RD, Repisky M, Komorovsky S, Hrobarik P, Frediani L, Ruud K. Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts Molecular Physics. 115: 214-227. DOI: 10.1080/00268976.2016.1239846 |
0.833 |
|
| 2015 |
Gohr S, Hrobárik P, Repiský M, Komorovský S, Ruud K, Kaupp M. 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. The Journal of Physical Chemistry. A. 119: 12892-905. PMID 26636191 DOI: 10.1021/Acs.Jpca.5B10996 |
0.824 |
|
| 2015 |
Repisky M, Konecny L, Kadek M, Komorovsky S, Malkin OL, Malkin VG, Ruud K. Excitation Energies from Real-Time Propagation of the Four-Component Dirac-Kohn-Sham Equation. Journal of Chemical Theory and Computation. 11: 980-91. PMID 26579752 DOI: 10.1021/Ct501078D |
0.829 |
|
| 2015 |
Komorovsky S, Repisky M, Malkin E, Demissie TB, Ruud K. Four-Component Relativistic Density-Functional Theory Calculations of Nuclear Spin-Rotation Constants: Relativistic Effects in p-Block Hydrides. Journal of Chemical Theory and Computation. 11: 3729-39. PMID 26574455 DOI: 10.1021/Acs.Jctc.5B00276 |
0.832 |
|
| 2015 |
Friese DH, Ringholm M, Gao B, Ruud K. Open-Ended Recursive Calculation of Single Residues of Response Functions for Perturbation-Dependent Basis Sets. Journal of Chemical Theory and Computation. 11: 4814-24. PMID 26574270 DOI: 10.1021/Acs.Jctc.5B00646 |
0.841 |
|
| 2015 |
Demissie TB, Jaszuński M, Komorovsky S, Repisky M, Ruud K. Absolute NMR shielding scales and nuclear spin-rotation constants in (175)LuX and (197)AuX (X = (19)F, (35)Cl, (79)Br and (127)I). The Journal of Chemical Physics. 143: 164311. PMID 26520517 DOI: 10.1063/1.4934533 |
0.826 |
|
| 2015 |
Friese DH, Mikhaylov A, Krzeszewski M, Poronik YM, Rebane A, Ruud K, Gryko DT. Pyrrolo[3,2-b]pyrroles-From Unprecedented Solvatofluorochromism to Two-Photon Absorption. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 18364-74. PMID 26511232 DOI: 10.1002/Chem.201502762 |
0.768 |
|
| 2015 |
Vícha J, Novotný J, Straka M, Repisky M, Ruud K, Komorovsky S, Marek R. Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches. Physical Chemistry Chemical Physics : Pccp. 17: 24944-55. PMID 26344822 DOI: 10.1039/C5Cp04214C |
0.814 |
|
| 2015 |
Kadek M, Konecny L, Gao B, Repisky M, Ruud K. X-ray absorption resonances near L2,3-edges from real-time propagation of the Dirac-Kohn-Sham density matrix. Physical Chemistry Chemical Physics : Pccp. 17: 22566-70. PMID 26268195 DOI: 10.1039/C5Cp03712C |
0.724 |
|
| 2015 |
Beerepoot MT, Friese DH, List NH, Kongsted J, Ruud K. Benchmarking two-photon absorption cross sections: performance of CC2 and CAM-B3LYP. Physical Chemistry Chemical Physics : Pccp. 17: 19306-14. PMID 26139162 DOI: 10.1039/C5Cp03241E |
0.799 |
|
| 2015 |
Friese DH, Bast R, Ruud K. Five-Photon Absorption and Selective Enhancement of Multiphoton Absorption Processes. Acs Photonics. 2: 572-577. PMID 26120588 DOI: 10.1021/Acsphotonics.5B00053 |
0.801 |
|
| 2015 |
Olsen JM, Steinmann C, Ruud K, Kongsted J. Correction to "Polarizable Density Embedding: A New QM/QM/MM-based Computational Strategy". The Journal of Physical Chemistry. A. 119: 6928. PMID 26103064 DOI: 10.1021/Acs.Jpca.5B05307 |
0.322 |
|
| 2015 |
Friese DH, Beerepoot MT, Ringholm M, Ruud K. Open-Ended Recursive Approach for the Calculation of Multiphoton Absorption Matrix Elements. Journal of Chemical Theory and Computation. 11: 1129-44. PMID 25821415 DOI: 10.1021/Ct501113Y |
0.826 |
|
| 2015 |
Komorovsky S, Repisky M, Malkin E, Ruud K, Gauss J. Communication: The absolute shielding scales of oxygen and sulfur revisited. The Journal of Chemical Physics. 142: 091102. PMID 25747051 DOI: 10.1063/1.4913634 |
0.785 |
|
| 2015 |
List NH, Beerepoot MT, Olsen JM, Gao B, Ruud K, Jensen HJ, Kongsted J. Molecular quantum mechanical gradients within the polarizable embedding approach--application to the internal vibrational Stark shift of acetophenone. The Journal of Chemical Physics. 142: 034119. PMID 25612701 DOI: 10.1063/1.4905909 |
0.829 |
|
| 2015 |
Olsen JM, Steinmann C, Ruud K, Kongsted J. Polarizable density embedding: a new QM/QM/MM-based computational strategy. The Journal of Physical Chemistry. A. 119: 5344-55. PMID 25594604 DOI: 10.1021/Jp510138K |
0.449 |
|
| 2015 |
Anelli M, Jonsson D, Fliegl H, Ruud K. The origin dependence of the material constants: the permittivity and the inverse permeability Molecular Physics. 113: 1899-1913. DOI: 10.1080/00268976.2015.1021728 |
0.67 |
|
| 2015 |
Demissie TB, Jaszuński M, Malkin E, Komorovský S, Ruud K. NMR shielding and spin–rotation constants in XCO (X = Ni, Pd, Pt) molecules Molecular Physics. 113: 1576-1584. DOI: 10.1080/00268976.2014.993343 |
0.837 |
|
| 2015 |
Demissie TB, Ruud K, Hansen JH. DFT as a Powerful Predictive Tool in Photoredox Catalysis: Redox Potentials and Mechanistic Analysis Organometallics. 34: 4218-4228. DOI: 10.1021/Acs.Organomet.5B00582 |
0.719 |
|
| 2015 |
Mennucci B, Eisenstein O, Fliegl H, Hopmann KH, Helgaker T, Ruud K. FemEx - Female excellence in theoretical and computational chemistry International Journal of Quantum Chemistry. 115: 1195-1196. DOI: 10.1002/Qua.24961 |
0.489 |
|
| 2015 |
Demissie TB, Kostenko N, Komorovsky S, Repisky M, Isaksson J, Bayer A, Ruud K. Experimental and four-component relativistic DFT studies of tungsten carbonyl complexes Journal of Physical Organic Chemistry. 28: 723-731. DOI: 10.1002/Poc.3476 |
0.766 |
|
| 2014 |
Demissie TB, Repisky M, Liu H, Ruud K, Kozlowski PM. Cob(II)alamin: Relativistic DFT Analysis of the EPR Parameters. Journal of Chemical Theory and Computation. 10: 2125-36. PMID 26580539 DOI: 10.1021/Ct400769T |
0.801 |
|
| 2014 |
Ringholm M, Jonsson D, Bast R, Gao B, Thorvaldsen AJ, Ekström U, Helgaker T, Ruud K. Analytic cubic and quartic force fields using density-functional theory. The Journal of Chemical Physics. 140: 034103. PMID 25669359 DOI: 10.1063/1.4861003 |
0.837 |
|
| 2014 |
Friese DH, Beerepoot MT, Ruud K. Rotational averaging of multiphoton absorption cross sections. The Journal of Chemical Physics. 141: 204103. PMID 25429929 DOI: 10.1063/1.4901563 |
0.804 |
|
| 2014 |
Aidas K, Angeli C, Bak KL, Bakken V, Bast R, Boman L, Christiansen O, Cimiraglia R, Coriani S, Dahle P, Dalskov EK, Ekström U, Enevoldsen T, Eriksen JJ, Ettenhuber P, ... ... Ruud K, et al. The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews. Computational Molecular Science. 4: 269-284. PMID 25309629 DOI: 10.1002/Wcms.1172 |
0.811 |
|
| 2014 |
Ringholm M, Bast R, Oggioni L, Ekström U, Ruud K. Analytic calculations of hyper-Raman spectra from density functional theory hyperpolarizability gradients. The Journal of Chemical Physics. 141: 134107. PMID 25296784 DOI: 10.1063/1.4896606 |
0.844 |
|
| 2014 |
Jaszuński M, Demissie TB, Ruud K. Spin-rotation and NMR shielding constants in XF molecules (X = B, Al, Ga, In, and Tl). The Journal of Physical Chemistry. A. 118: 9588-95. PMID 25192304 DOI: 10.1021/Jp507129Y |
0.733 |
|
| 2014 |
Ruud K, Demissie TB, Jaszuński M. Ab initio and relativistic DFT study of spin-rotation and NMR shielding constants in XF₆ molecules, X = S, Se, Te, Mo, and W. The Journal of Chemical Physics. 140: 194308. PMID 24852539 DOI: 10.1063/1.4875696 |
0.727 |
|
| 2014 |
Alam MM, Chattopadhyaya M, Chakrabarti S, Ruud K. Chemical control of channel interference in two-photon absorption processes. Accounts of Chemical Research. 47: 1604-12. PMID 24758397 DOI: 10.1021/Ar500083F |
0.301 |
|
| 2014 |
Beerepoot MT, Friese DH, Ruud K. Intermolecular charge transfer enhances two-photon absorption in yellow fluorescent protein. Physical Chemistry Chemical Physics : Pccp. 16: 5958-64. PMID 24549316 DOI: 10.1039/C3Cp55205E |
0.799 |
|
| 2014 |
Ringholm M, Jonsson D, Ruud K. A general, recursive, and open-ended response code. Journal of Computational Chemistry. 35: 622-33. PMID 24500816 DOI: 10.1002/Jcc.23533 |
0.837 |
|
| 2014 |
Gao B, Ringholm M, Bast R, Ruud K, Thorvaldsen AJ, Jaszuński M. Analytic density functional theory calculations of pure vibrational hyperpolarizabilities: the first dipole hyperpolarizability of retinal and related molecules. The Journal of Physical Chemistry. A. 118: 748-56. PMID 24405250 DOI: 10.1021/Jp408103Y |
0.84 |
|
| 2014 |
Woywod C, Csehi A, Halász GJ, Ruud K, Vibók Á. Theoretical investigation of two model systems for molecular photoswitch functionality. I. 2-(4-nitropyrimidin-2-yl)ethenol Molecular Physics. 112: 818-835. DOI: 10.1080/00268976.2013.869362 |
0.791 |
|
| 2014 |
Gao B, Ruud K, Luo Y. Shape-Dependent Electronic Excitations in Metallic Chains The Journal of Physical Chemistry C. 118: 13059-13069. DOI: 10.1021/Jp5000107 |
0.483 |
|
| 2014 |
Beerepoot MTP, Steindal AH, Ruud K, Olsen JMH, Kongsted J. Convergence of environment polarization effects in multiscale modeling of excitation energies Computational and Theoretical Chemistry. 304-311. DOI: 10.1016/J.Comptc.2014.03.022 |
0.818 |
|
| 2013 |
Lin N, Solheim H, Zhao X, Santoro F, Ruud K. First Principles Studies of the Vibrationally Resolved Magnetic Circular Dichroism Spectra of Biphenylene. Journal of Chemical Theory and Computation. 9: 1557-67. PMID 26587617 DOI: 10.1021/Ct301101H |
0.753 |
|
| 2013 |
Pathak S, Bast R, Ruud K. Multiconfigurational Self-Consistent Field Calculations of the Magnetically Induced Current Density Using Gauge-Including Atomic Orbitals. Journal of Chemical Theory and Computation. 9: 2189-98. PMID 26583713 DOI: 10.1021/Ct3011198 |
0.775 |
|
| 2013 |
Badri Z, Pathak S, Fliegl H, Rashidi-Ranjbar P, Bast R, Marek R, Foroutan-Nejad C, Ruud K. All-Metal Aromaticity: Revisiting the Ring Current Model among Transition Metal Clusters. Journal of Chemical Theory and Computation. 9: 4789-96. PMID 26583397 DOI: 10.1021/Ct4007184 |
0.703 |
|
| 2013 |
Malkin E, Komorovsky S, Repisky M, Demissie TB, Ruud K. The Absolute Shielding Constants of Heavy Nuclei: Resolving the Enigma of the (119)Sn Absolute Shielding. The Journal of Physical Chemistry Letters. 4: 459-63. PMID 26281741 DOI: 10.1021/Jz302146M |
0.81 |
|
| 2013 |
Jaszuński M, Repisky M, Demissie TB, Komorovsky S, Malkin E, Ruud K, Garbacz P, Jackowski K, Makulski W. Spin-rotation and NMR shielding constants in HCl. The Journal of Chemical Physics. 139: 234302. PMID 24359362 DOI: 10.1063/1.4840295 |
0.811 |
|
| 2013 |
Komorovsky S, Repisky M, Ruud K, Malkina OL, Malkin VG. Four-component relativistic density functional theory calculations of NMR shielding tensors for paramagnetic systems. The Journal of Physical Chemistry. A. 117: 14209-19. PMID 24283465 DOI: 10.1021/Jp408389H |
0.84 |
|
| 2013 |
Jagau TC, Gauss J, Ruud K. Analytic evaluation of the dipole Hessian matrix in coupled-cluster theory. The Journal of Chemical Physics. 139: 154106. PMID 24160499 DOI: 10.1063/1.4824715 |
0.446 |
|
| 2013 |
Alam MM, Chattopadhyaya M, Chakrabarti S, Ruud K. Effect of donor-acceptor orientation on solvent-dependent three-photon activity in through-space charge-transfer systems--case study of [2,2]-paracyclophane derivatives. Physical Chemistry Chemical Physics : Pccp. 15: 17570-6. PMID 24036953 DOI: 10.1039/C3Cp52696H |
0.342 |
|
| 2013 |
Beerepoot MTP, Steindal AH, Kongsted J, Brandsdal BO, Frediani L, Ruud K, Olsen JMH. A polarizable embedding DFT study of one-photon absorption in fluorescent proteins Physical Chemistry Chemical Physics. 15: 4735-4743. PMID 23426505 DOI: 10.1039/C3Cp44659J |
0.809 |
|
| 2013 |
Chen X, Rinkevicius Z, Ruud K, Ågren H. Role of zero-point vibrational corrections to carbon hyperfine coupling constants in organic π radicals. The Journal of Chemical Physics. 138: 054310. PMID 23406122 DOI: 10.1063/1.4789769 |
0.594 |
|
| 2013 |
Li X, Hopmann KH, Hudecová J, Isaksson J, Novotná J, Stensen W, Andrushchenko V, Urbanová M, Svendsen JS, Bouř P, Ruud K. Determination of absolute configuration and conformation of a cyclic dipeptide by NMR and chiral spectroscopic methods. The Journal of Physical Chemistry. A. 117: 1721-36. PMID 23347158 DOI: 10.1021/Jp311151H |
0.422 |
|
| 2013 |
Kornobis K, Ruud K, Kozlowski PM. Cob(I)alamin: insight into the nature of electronically excited states elucidated via quantum chemical computations and analysis of absorption, CD and MCD data. The Journal of Physical Chemistry. A. 117: 863-76. PMID 23281629 DOI: 10.1021/Jp310446C |
0.466 |
|
| 2013 |
Frediani L, Fossgaard E, Flå T, Ruud K. Fully adaptive algorithms for multivariate integral equations using the non-standard form and multiwavelets with applications to the Poisson and bound-state Helmholtz kernels in three dimensions Molecular Physics. 111: 1143-1160. DOI: 10.1080/00268976.2013.810793 |
0.759 |
|
| 2013 |
Lin N, Barone V, Cappelli C, Zhao X, Ruud K, Santoro F. Effective time-independent studies on resonance Raman spectroscopy of trans-stilbene including the Duschinsky effect Molecular Physics. 111: 1511-1525. DOI: 10.1080/00268976.2013.809490 |
0.435 |
|
| 2013 |
Demissie TB, Repisky M, Komorovsky S, Isaksson J, Svendsen JS, Dodziuk H, Ruud K. Four-component relativistic chemical shift calculations of halogenated organic compounds Journal of Physical Organic Chemistry. 26: 679-687. DOI: 10.1002/Poc.3157 |
0.825 |
|
| 2012 |
Yamamoto S, Li X, Ruud K, Bouř P. Transferability of Various Molecular Property Tensors in Vibrational Spectroscopy. Journal of Chemical Theory and Computation. 8: 977-85. PMID 26593359 DOI: 10.1021/Ct200714H |
0.402 |
|
| 2012 |
Alam MM, Chattopadhyaya M, Chakrabarti S, Ruud K. High-Polarity Solvents Decreasing the Two-Photon Transition Probability of Through-Space Charge-Transfer Systems - A Surprising In Silico Observation. The Journal of Physical Chemistry Letters. 3: 961-6. PMID 26286556 DOI: 10.1021/Jz300198Y |
0.319 |
|
| 2012 |
Gao B, Ruud K, Luo Y. Plasmon resonances in linear noble-metal chains. The Journal of Chemical Physics. 137: 194307. PMID 23181306 DOI: 10.1063/1.4766360 |
0.473 |
|
| 2012 |
Hanssen KØ, Schuler B, Williams AJ, Demissie TB, Hansen E, Andersen JH, Svenson J, Blinov K, Repisky M, Mohn F, Meyer G, Svendsen JS, Ruud K, Elyashberg M, Gross L, et al. A combined atomic force microscopy and computational approach for the structural elucidation of breitfussin A and B: highly modified halogenated dipeptides from Thuiaria breitfussi. Angewandte Chemie (International Ed. in English). 51: 12238-41. PMID 23109225 DOI: 10.1002/Anie.201203960 |
0.792 |
|
| 2012 |
Thorvaldsen AJ, Gao B, Ruud K, Fedorovsky M, Zuber G, Hug W. Efficient calculation of ROA tensors with analytical gradients and fragmentation. Chirality. 24: 1018-30. PMID 23001724 DOI: 10.1002/Chir.22090 |
0.841 |
|
| 2012 |
Tecmer P, Bast R, Ruud K, Visscher L. Charge-transfer excitations in uranyl tetrachloride ([UO2Cl4]2-): how reliable are electronic spectra from relativistic time-dependent density functional theory? The Journal of Physical Chemistry. A. 116: 7397-404. PMID 22686595 DOI: 10.1021/Jp3011266 |
0.754 |
|
| 2012 |
Dodziuk H, Demissie TB, Ruud K, Szyma?ski S, Ja?wi?ski J, Hopf H. Structure and NMR spectra of cyclophanes with unsaturated bridges (cyclophenes). Magnetic Resonance in Chemistry : Mrc. 50: 449-57. PMID 22539441 DOI: 10.1002/Mrc.3821 |
0.709 |
|
| 2012 |
Steindal AH, Olsen JMH, Ruud K, Frediani L, Kongsted J. A combined quantum mechanics/molecular mechanics study of the one- and two-photon absorption in the green fluorescent protein Physical Chemistry Chemical Physics. 14: 5440-5451. PMID 22407300 DOI: 10.1039/C2Cp23537D |
0.819 |
|
| 2012 |
Li X, Hopmann KH, Hudecová J, Stensen W, Novotná J, Urbanová M, Svendsen JS, Bouř P, Ruud K. Absolute configuration of a cyclic dipeptide reflected in vibrational optical activity: ab initio and experimental investigation. The Journal of Physical Chemistry. A. 116: 2554-63. PMID 22335561 DOI: 10.1021/Jp211454V |
0.444 |
|
| 2012 |
Lin N, Solheim H, Ruud K, Nooijen M, Santoro F, Zhao X, Kwit M, Skowronek P. Vibrationally resolved circular dichroism spectra of a molecule with isotopically engendered chirality. Physical Chemistry Chemical Physics : Pccp. 14: 3669-80. PMID 22314548 DOI: 10.1039/C2Cp23584F |
0.729 |
|
| 2012 |
Helgaker T, Coriani S, Jørgensen P, Kristensen K, Olsen J, Ruud K. Recent advances in wave function-based methods of molecular-property calculations. Chemical Reviews. 112: 543-631. PMID 22236047 DOI: 10.1021/Cr2002239 |
0.564 |
|
| 2012 |
Hopmann KH, Šebestík J, Novotná J, Stensen W, Urbanová M, Svenson J, Svendsen JS, Bouř P, Ruud K. Determining the absolute configuration of two marine compounds using vibrational chiroptical spectroscopy. The Journal of Organic Chemistry. 77: 858-69. PMID 22148737 DOI: 10.1021/Jo201598X |
0.411 |
|
| 2012 |
Štěpánek P, Andrushchenko V, Ruud K, Bouř P. Porphyrin protonation studied by magnetic circular dichroism. The Journal of Physical Chemistry. A. 116: 778-83. PMID 22142396 DOI: 10.1021/Jp2105192 |
0.462 |
|
| 2012 |
Friese DH, Hättig C, Ruud K. Calculation of two-photon absorption strengths with the approximate coupled cluster singles and doubles model CC2 using the resolution-of-identity approximation. Physical Chemistry Chemical Physics : Pccp. 14: 1175-84. PMID 22130199 DOI: 10.1039/C1Cp23045J |
0.842 |
|
| 2012 |
Steindal AH, Olsen JMH, Frediani L, Kongsted J, Ruud K. Parallelization of the polarizable embedding scheme for higher-order response functions Molecular Physics. 110: 2579-2586. DOI: 10.1080/00268976.2012.721016 |
0.835 |
|
| 2012 |
Mohammed A, Ågren H, Ringholm M, Thorvaldsen AJ, Ruud K. Hyper Raman spectra calculated in a time-dependent Hartree–Fock method Molecular Physics. 110: 2315-2320. DOI: 10.1080/00268976.2012.659681 |
0.811 |
|
| 2012 |
Ruud K, Bast R, Gao B, Thorvaldsen AJ, Ekström U, Visscher L. A general toolbox for the calculation of higher-order molecular properties using SCF wave functions at the one-, two- and four-component levels of theory Aip Conference Proceedings. 1504: 639-642. DOI: 10.1063/1.4771776 |
0.823 |
|
| 2012 |
Kjaergaard T, Coriani S, Ruud K. Ab initio
calculation of magnetic circular dichroism Wiley Interdisciplinary Reviews: Computational Molecular Science. 2: 443-455. DOI: 10.1002/Wcms.1091 |
0.46 |
|
| 2011 |
Shcherbin D, Thorvaldsen AJ, Jonsson D, Ruud K. Gauge-origin independent calculations of Jones birefringence. The Journal of Chemical Physics. 135: 134114. PMID 21992289 DOI: 10.1063/1.3645182 |
0.834 |
|
| 2011 |
Lin N, Luo Y, Ruud K, Zhao X, Santoro F, Rizzo A. Differences in two-photon and one-photon absorption profiles induced by vibronic coupling: the case of dioxaborine heterocyclic dye. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 3392-403. PMID 21954095 DOI: 10.1002/Cphc.201100500 |
0.312 |
|
| 2011 |
Crawford TD, Ruud K. Coupled-cluster calculations of vibrational Raman optical activity spectra. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 3442-8. PMID 21919183 DOI: 10.1002/Cphc.201100547 |
0.452 |
|
| 2011 |
Dodziuk H, Szyma?ski S, Ja?wi?ski J, Ostrowski M, Demissie TB, Ruud K, Ku? P, Hopf H, Lin ST. Structure and NMR spectra of some [2.2]paracyclophanes. The dilemma of [2.2]paracyclophane symmetry. The Journal of Physical Chemistry. A. 115: 10638-49. PMID 21848322 DOI: 10.1021/Jp205693A |
0.724 |
|
| 2011 |
Orlando R, Bast R, Ruud K, Ekström U, Ferrabone M, Kirtman B, Dovesi R. The first and second static electronic hyperpolarizabilities of zigzag boron nitride nanotubes. An ab initio approach through the coupled perturbed Kohn-Sham scheme. The Journal of Physical Chemistry. A. 115: 12631-7. PMID 21699207 DOI: 10.1021/Jp203237M |
0.737 |
|
| 2011 |
Hopmann KH, Ruud K, Pecul M, Kudelski A, Dračínský M, Bouř P. Explicit versus implicit solvent modeling of Raman optical activity spectra. The Journal of Physical Chemistry. B. 115: 4128-37. PMID 21417248 DOI: 10.1021/Jp110662W |
0.691 |
|
| 2011 |
Steindal AH, Ruud K, Frediani L, Aidas K, Kongsted J. Excitation energies in solution: the fully polarizable QM/MM/PCM method. The Journal of Physical Chemistry. B. 115: 3027-37. PMID 21391548 DOI: 10.1021/Jp1101913 |
0.828 |
|
| 2011 |
Kornobis K, Kumar N, Wong BM, Lodowski P, Jaworska M, Andruniów T, Ruud K, Kozlowski PM. Electronically excited states of vitamin B12: benchmark calculations including time-dependent density functional theory and correlated ab initio methods. The Journal of Physical Chemistry. A. 115: 1280-92. PMID 21280654 DOI: 10.1021/Jp110914Y |
0.475 |
|
| 2011 |
Bast R, Ekström U, Gao B, Helgaker T, Ruud K, Thorvaldsen AJ. The ab initio calculation of molecular electric, magnetic and geometric properties. Physical Chemistry Chemical Physics : Pccp. 13: 2627-51. PMID 21180690 DOI: 10.1039/C0Cp01647K |
0.844 |
|
| 2011 |
Solheim H, Kornobis K, Ruud K, Kozlowski PM. Electronically excited states of vitamin B12 and methylcobalamin: theoretical analysis of absorption, CD, and MCD data. The Journal of Physical Chemistry. B. 115: 737-48. PMID 21171660 DOI: 10.1021/Jp109793R |
0.736 |
|
| 2011 |
Chen X, Rinkevicius Z, Cao Z, Ruud K, Agren H. Zero-point vibrational corrections to isotropic hyperfine coupling constants in polyatomic molecules. Physical Chemistry Chemical Physics : Pccp. 13: 696-707. PMID 21063618 DOI: 10.1039/C0Cp01443E |
0.616 |
|
| 2011 |
Pecul M, Ruud K. The optical activity of β,γ-enones in ground and excited states using circular dichroism and circularly polarized luminescence. Physical Chemistry Chemical Physics : Pccp. 13: 643-50. PMID 21031208 DOI: 10.1039/C0Cp01149E |
0.68 |
|
| 2011 |
Bast R, Ruud K, Rizzo A, Helgaker T. Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals Theoretical Chemistry Accounts. 129: 685-699. DOI: 10.1007/S00214-011-0939-3 |
0.81 |
|
| 2010 |
Ekström U, Visscher L, Bast R, Thorvaldsen AJ, Ruud K. Arbitrary-Order Density Functional Response Theory from Automatic Differentiation. Journal of Chemical Theory and Computation. 6: 1971-80. PMID 26615926 DOI: 10.1021/Ct100117S |
0.822 |
|
| 2010 |
Orlando R, Lacivita V, Bast R, Ruud K. Calculation of the first static hyperpolarizability tensor of three-dimensional periodic compounds with a local basis set: A comparison of LDA, PBE, PBE0, B3LYP, and HF results. The Journal of Chemical Physics. 132: 244106. PMID 20590180 DOI: 10.1063/1.3447387 |
0.755 |
|
| 2010 |
Murugan NA, Jha PC, Rinkevicius Z, Ruud K, Agren H. Solvatochromic shift of phenol blue in water from a combined Car-Parrinello molecular dynamics hybrid quantum mechanics-molecular mechanics and ZINDO approach. The Journal of Chemical Physics. 132: 234508. PMID 20572722 DOI: 10.1063/1.3436516 |
0.622 |
|
| 2010 |
Guillaume M, Ruud K, Rizzo A, Monti S, Lin Z, Xu X. Computational study of the one- and two-photon absorption and circular dichroism of (L)-tryptophan. The Journal of Physical Chemistry. B. 114: 6500-12. PMID 20420407 DOI: 10.1021/Jp1004659 |
0.73 |
|
| 2010 |
Ferrighi L, Frediani L, Ruud K. Excited-state polarizabilities of solvated molecules using cubic response theory and the polarizable continuum model. The Journal of Chemical Physics. 132: 024107. PMID 20095663 DOI: 10.1063/1.3291026 |
0.832 |
|
| 2010 |
Coriani S, Kjærgaard T, Jørgensen P, Ruud K, Huh J, Berger R. An atomic-orbital-based lagrangian approach for calculating geometric gradients of linear response properties Journal of Chemical Theory and Computation. 6: 1028-1047. DOI: 10.1021/Ct900506C |
0.492 |
|
| 2010 |
Mohammed A, Ågren H, Thorvaldsen AJ, Ruud K. Ab initio study of coherent anti-Stokes Raman scattering (CARS) of the 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX) explosive Chemical Physics Letters. 485: 320-325. DOI: 10.1016/J.Cplett.2009.12.061 |
0.806 |
|
| 2010 |
Gao B, Thorvaldsen AJ, Ruud K. GEN1INT: A unified procedure for the evaluation of one-electron integrals over Gaussian basis functions and their geometric derivatives International Journal of Quantum Chemistry. 111: 858-872. DOI: 10.1002/Qua.22886 |
0.787 |
|
| 2010 |
Pecul M, Deillon C, Thorvaldsen AJ, Ruud K. The aqueous Raman optical activity spectra of 4(R)-hydroxyproline: theory and experiment Journal of Raman Spectroscopy. 41: 1200-1210. DOI: 10.1002/Jrs.2572 |
0.827 |
|
| 2009 |
Lutnaes OB, Teale AM, Helgaker T, Tozer DJ, Ruud K, Gauss J. Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations. The Journal of Chemical Physics. 131: 144104. PMID 19831430 DOI: 10.1063/1.3242081 |
0.639 |
|
| 2009 |
Julínek O, Setnicka V, Miklásová N, Putala M, Ruud K, Urbanová M. Determination of molecular structure of bisphenylene homologues of BINOL-based phosphoramidites by chiroptical methods. The Journal of Physical Chemistry. A. 113: 10717-25. PMID 19757824 DOI: 10.1021/Jp906724F |
0.448 |
|
| 2009 |
Ruud K, Thorvaldsen AJ. Theoretical approaches to the calculation of Raman optical activity spectra. Chirality. 21: E54-67. PMID 19750498 DOI: 10.1002/Chir.20777 |
0.827 |
|
| 2009 |
Peach MJ, Le Sueur CR, Ruud K, Guillaume M, Tozer DJ. TDDFT diagnostic testing and functional assessment for triazene chromophores. Physical Chemistry Chemical Physics : Pccp. 11: 4465-70. PMID 19475164 DOI: 10.1039/B822941D |
0.721 |
|
| 2009 |
Chakrabarti S, Ruud K. Intermolecular interaction-controlled tuning of the two-photon absorption of fullerene bound in a buckycatcher. The Journal of Physical Chemistry. A. 113: 5485-8. PMID 19419222 DOI: 10.1021/Jp902071J |
0.381 |
|
| 2009 |
Thorvaldsen AJ, Ferrighi L, Ruud K, Agren H, Coriani S, Jørgensen P. Analytic ab initio calculations of coherent anti-Stokes Raman scattering (CARS). Physical Chemistry Chemical Physics : Pccp. 11: 2293-304. PMID 19305904 DOI: 10.1039/B812045E |
0.855 |
|
| 2009 |
Shcherbin D, Thorvaldsen AJ, Ruud K, Coriani S, Rizzo A. Analytic calculations of nonlinear mixed electric and magnetic frequency-dependent molecular properties using London atomic orbitals: Buckingham birefringence. Physical Chemistry Chemical Physics : Pccp. 11: 816-25. PMID 19290328 DOI: 10.1039/B815752A |
0.837 |
|
| 2009 |
Pedersen TB, Kongsted J, Crawford TD, Ruud K. On the importance of vibrational contributions to small-angle optical rotation: Fluoro-oxirane in gas phase and solution. The Journal of Chemical Physics. 130: 034310. PMID 19173524 DOI: 10.1063/1.3054301 |
0.412 |
|
| 2009 |
Dodziuk H, Ostrowski M, Ruud K, Ja?wi?ski J, Hopf H, Ko?mi?ski W. Spatial structure and NMR spectra of strained [2.2.2]cyclophanes. Magnetic Resonance in Chemistry : Mrc. 47: 407-14. PMID 19170248 DOI: 10.1002/Mrc.2402 |
0.398 |
|
| 2009 |
Rizzo A, Shcherbin D, Ruud K. Jones and magnetoelectric birefringence of pure substances — A computational study Canadian Journal of Chemistry. 87: 1352-1361. DOI: 10.1139/V09-087 |
0.828 |
|
| 2009 |
Coriani S, Forzato C, Furlan G, Nitti P, Pitacco G, Ringholm M, Ruud K. Synthesis, characterization and assignment of the absolute configuration of 4,4-dimethyl-5-oxo-tetrahydrofuran-3-carboxylic acid and its esters: a combined experimental and theoretical investigation Tetrahedron: Asymmetry. 20: 1459-1467. DOI: 10.1016/J.Tetasy.2009.06.002 |
0.789 |
|
| 2009 |
Bast R, Thorvaldsen AJ, Ringholm M, Ruud K. Atomic orbital-based cubic response theory for one-, two-, and four-component relativistic self-consistent field models Chemical Physics. 356: 177-186. DOI: 10.1016/J.Chemphys.2008.10.033 |
0.84 |
|
| 2008 |
Rinkevicius Z, de Almeida KJ, Oprea CI, Vahtras O, Ågren H, Ruud K. Degenerate Perturbation Theory for Electronic g Tensors: Leading-Order Relativistic Effects. Journal of Chemical Theory and Computation. 4: 1810-28. PMID 26620325 DOI: 10.1021/Ct800053F |
0.605 |
|
| 2008 |
Thorvaldsen AJ, Ruud K, Kristensen K, Jørgensen P, Coriani S. A density matrix-based quasienergy formulation of the Kohn-Sham density functional response theory using perturbation- and time-dependent basis sets. The Journal of Chemical Physics. 129: 214108. PMID 19063545 DOI: 10.1063/1.2996351 |
0.836 |
|
| 2008 |
Thorvaldsen AJ, Ruud K, Rizzo A, Coriani S. Analytical calculations of frequency-dependent hypermagnetizabilities and Cotton-Mouton constants using London atomic orbitals. The Journal of Chemical Physics. 129: 164110. PMID 19045250 DOI: 10.1063/1.2993325 |
0.839 |
|
| 2008 |
Thorvaldsen AJ, Ruud K, Jaszuński M. Analytic calculations of vibrational hyperpolarizabilities in the atomic orbital basis. The Journal of Physical Chemistry. A. 112: 11942-50. PMID 18947217 DOI: 10.1021/Jp806197P |
0.848 |
|
| 2008 |
Solheim H, Ruud K, Coriani S, Norman P. The A and B terms of magnetic circular dichroism revisited. The Journal of Physical Chemistry. A. 112: 9615-8. PMID 18767781 DOI: 10.1021/Jp803135X |
0.677 |
|
| 2008 |
Rizzo A, Lin N, Ruud K. Ab initio study of the one- and two-photon circular dichroism of R-(+)-3-methyl-cyclopentanone. The Journal of Chemical Physics. 128: 164312. PMID 18447444 DOI: 10.1063/1.2907727 |
0.489 |
|
| 2008 |
Lin N, Ferrighi L, Zhao X, Ruud K, Rizzo A, Luo Y. Solvent effects on the three-photon absorption of a symmetric charge-transfer molecule. The Journal of Physical Chemistry. B. 112: 4703-10. PMID 18355067 DOI: 10.1021/Jp7107522 |
0.746 |
|
| 2008 |
Solheim H, Ruud K, Coriani S, Norman P. Complex polarization propagator calculations of magnetic circular dichroism spectra. The Journal of Chemical Physics. 128: 094103. PMID 18331083 DOI: 10.1063/1.2834924 |
0.747 |
|
| 2008 |
Kongsted J, Ruud K. Solvent effects on zero-point vibrational corrections to optical rotations and nuclear magnetic resonance shielding constants Chemical Physics Letters. 451: 226-232. DOI: 10.1016/J.Cplett.2007.12.008 |
0.431 |
|
| 2008 |
Shcherbin D, Ruud K. The use of Coulomb-attenuated methods for the calculation of electronic circular dichroism spectra Chemical Physics. 349: 234-243. DOI: 10.1016/J.Chemphys.2008.02.029 |
0.846 |
|
| 2008 |
Herrmann C, Ruud K, Reiher M. Importance of backbone angles versus amino acid configurations in peptide vibrational Raman optical activity spectra Chemical Physics. 343: 200-209. DOI: 10.1016/J.Chemphys.2007.06.002 |
0.348 |
|
| 2008 |
Solheim H, Frediani L, Ruud K, Coriani S. An IEF-PCM study of solvent effects on the Faraday B term of MCD Theoretical Chemistry Accounts. 119: 231-244. DOI: 10.1007/S00214-006-0235-9 |
0.806 |
|
| 2007 |
Ferrighi L, Frediani L, Fossgaard E, Ruud K. Two-photon absorption of [2.2]paracyclophane derivatives in solution: a theoretical investigation. The Journal of Chemical Physics. 127: 244103. PMID 18163666 DOI: 10.1063/1.2814168 |
0.82 |
|
| 2007 |
Liégeois V, Ruud K, Champagne B. An analytical derivative procedure for the calculation of vibrational Raman optical activity spectra. The Journal of Chemical Physics. 127: 204105. PMID 18052417 DOI: 10.1063/1.2801986 |
0.435 |
|
| 2007 |
Rizzo A, Frediani L, Ruud K. An ab initio investigation of the Buckingham birefringence of furan, thiophene, and selenophene in cyclohexane solution. The Journal of Chemical Physics. 127: 164321. PMID 17979352 DOI: 10.1063/1.2787527 |
0.801 |
|
| 2007 |
Gauss J, Ruud K, Kállay M. Gauge-origin independent calculation of magnetizabilities and rotational g tensors at the coupled-cluster level. The Journal of Chemical Physics. 127: 074101. PMID 17718600 DOI: 10.1063/1.2755664 |
0.459 |
|
| 2007 |
Ferrighi L, Frediani L, Ruud K. Degenerate four-wave mixing in solution by cubic response theory and the polarizable continuum model. The Journal of Physical Chemistry. B. 111: 8965-73. PMID 17628096 DOI: 10.1021/Jp0721191 |
0.822 |
|
| 2007 |
Aidas K, Møgelhøj A, Kjaer H, Nielsen CB, Mikkelsen KV, Ruud K, Christiansen O, Kongsted J. Solvent effects on NMR isotropic shielding constants. a comparison between explicit polarizable discrete and continuum approaches. The Journal of Physical Chemistry. A. 111: 4199-210. PMID 17474726 DOI: 10.1021/Jp068693E |
0.505 |
|
| 2007 |
Kongsted J, Nielsen CB, Mikkelsen KV, Christiansen O, Ruud K. Nuclear magnetic shielding constants of liquid water: insights from hybrid quantum mechanics/molecular mechanics models. The Journal of Chemical Physics. 126: 034510. PMID 17249887 DOI: 10.1063/1.2424713 |
0.483 |
|
| 2007 |
Marchesan D, Coriani S, Forzato C, Nitti P, Pitacco G, Ruud K. Optical rotation calculation of a highly flexible molecule: the case of paraconic acid. The Journal of Physical Chemistry. A. 109: 1449-53. PMID 16833463 DOI: 10.1021/Jp047108B |
0.502 |
|
| 2007 |
Coriani S, Baranowska A, Ferrighi L, Forzato C, Marchesan D, Nitti P, Pitacco G, Rizzo A, Ruud K. Solvent effects on the conformational distribution and optical rotation of gamma-methyl paraconic acids and esters. Chirality. 18: 357-69. PMID 16557525 DOI: 10.1002/Chir.20261 |
0.715 |
|
| 2007 |
Aidas K, Kongsted J, Nielsen CB, Mikkelsen KV, Christiansen O, Ruud K. Gauge-origin independent magnetizabilities from hybrid quantum mechanics/molecular mechanics models: Theory and applications to liquid water Chemical Physics Letters. 442: 322-328. DOI: 10.1016/J.Cplett.2007.06.003 |
0.415 |
|
| 2006 |
Jansík B, Rizzo A, Frediani L, Ruud K, Coriani S. Combined density functional/polarizable continuum model study of magnetochiral birefringence: can theory and experiment be brought to agreement? The Journal of Chemical Physics. 125: 234105. PMID 17190545 DOI: 10.1063/1.2404661 |
0.826 |
|
| 2006 |
Ferrighi L, Frediani L, Fossgaard E, Ruud K. Parallelization of the integral equation formulation of the polarizable continuum model for higher-order response functions. The Journal of Chemical Physics. 125: 154112. PMID 17059244 DOI: 10.1063/1.2357925 |
0.824 |
|
| 2006 |
Herrmann C, Ruud K, Reiher M. Can Raman optical activity separate axial from local chirality? A theoretical study of helical deca-alanine. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 2189-96. PMID 16941557 DOI: 10.1002/Cphc.200600391 |
0.373 |
|
| 2006 |
Pecul M, Lamparska E, Cappelli C, Frediani L, Ruud K. Solvent effects on Raman optical activity spectra calculated using the polarizable continuum model. The Journal of Physical Chemistry. A. 110: 2807-15. PMID 16494393 DOI: 10.1021/Jp056443C |
0.837 |
|
| 2006 |
Fossgård E, Ruud K. Superlinear scaling in master-slave quantum chemical calculations using in-core storage of two-electron integrals. Journal of Computational Chemistry. 27: 326-33. PMID 16365846 DOI: 10.1002/Jcc.20343 |
0.821 |
|
| 2006 |
Jaszuński M, Ruud K. Nuclear magnetic resonance shielding constants in XH4group XIV hydrides Molecular Physics. 104: 2139-2148. DOI: 10.1080/00268970600662549 |
0.38 |
|
| 2006 |
Cheng M, Li Q, Lin B, Sha Y, Ren J, He Y, Wang Q, Hua H, Ruud K. Assignment of the absolute configuration of (-)-linarinic acid by theoretical calculation and asymmetric total synthesis Tetrahedron-Asymmetry. 17: 179-183. DOI: 10.1016/J.Tetasy.2005.11.029 |
0.423 |
|
| 2006 |
Ferrighi L, Frediani L, Cappelli C, Sałek P, Ågren H, Helgaker T, Ruud K. Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of push-pull phenylpolyenes in solution Chemical Physics Letters. 425: 267-272. DOI: 10.1016/J.Cplett.2006.04.112 |
0.829 |
|
| 2005 |
Reiher M, Liégeois V, Ruud K. Basis set and density functional dependence of vibrational Raman optical activity calculations. The Journal of Physical Chemistry. A. 109: 7567-74. PMID 16834126 DOI: 10.1021/Jp052123H |
0.453 |
|
| 2005 |
Ferrighi L, Marchesan D, Ruud K, Frediani L, Coriani S. Gauge-origin-independent magnetizabilities of solvated molecules using the polarizable continuum model. The Journal of Chemical Physics. 123: 204104. PMID 16351237 DOI: 10.1063/1.2121587 |
0.837 |
|
| 2005 |
Polavarapu PL, He J, Crassous J, Ruud K. Absolute configuration of C76 from optical rotatory dispersion. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 6: 2535-40. PMID 16270369 DOI: 10.1002/Cphc.200500171 |
0.398 |
|
| 2005 |
Frediani L, Agren H, Ferrighi L, Ruud K. Second-harmonic generation of solvated molecules using multiconfigurational self-consistent-field quadratic response theory and the polarizable continuum model. The Journal of Chemical Physics. 123: 144117. PMID 16238384 DOI: 10.1063/1.2055180 |
0.823 |
|
| 2005 |
Oprea CI, Rinkevicius Z, Vahtras O, Agren H, Ruud K. Density functional theory study of indirect nuclear spin-spin coupling constants with spin-orbit corrections. The Journal of Chemical Physics. 123: 014101. PMID 16035827 DOI: 10.1063/1.1947190 |
0.556 |
|
| 2005 |
Ruud K, Zanasi R. The importance of molecular vibrations: the sign change of the optical rotation of methyloxirane. Angewandte Chemie (International Ed. in English). 44: 3594-6. PMID 15861371 DOI: 10.1002/Anie.200500642 |
0.309 |
|
| 2005 |
Manninen P, Ruud K, Lantto P, Vaara J. Leading-order relativistic effects on nuclear magnetic resonance shielding tensors. The Journal of Chemical Physics. 122: 114107. PMID 15836201 DOI: 10.1063/1.1861872 |
0.466 |
|
| 2005 |
Pecul M, Marchesan D, Ruud K, Coriani S. Polarizable continuum model study of solvent effects on electronic circular dichroism parameters. The Journal of Chemical Physics. 122: 024106. PMID 15638571 DOI: 10.1063/1.1829046 |
0.738 |
|
| 2005 |
Pecul M, Ruud K. The Ab Initio Calculation of Optical Rotation and Electronic Circular Dichroism Advances in Quantum Chemistry. 50: 185-212. DOI: 10.1016/S0065-3276(05)50009-1 |
0.712 |
|
| 2005 |
Mohn CE, Wilson DJD, Lutnæs OB, Helgaker T, Ruud K. The Rotational g Tensor as a Benchmark for Ab Initio Molecular Property Calculations Advances in Quantum Chemistry. 50: 77-90. DOI: 10.1016/S0065-3276(05)50005-4 |
0.653 |
|
| 2005 |
Pecul M, Ruud K. Ab initio calculation of vibrational Raman optical activity International Journal of Quantum Chemistry. 104: 816-829. DOI: 10.1002/Qua.20601 |
0.708 |
|
| 2004 |
Pecul M, Ruud K. Solvent effects on the spin-spin coupling constants of acetylene revisited: supermolecular and polarizable continuum model calculations. Magnetic Resonance in Chemistry : Mrc. 42: S128-37. PMID 15366048 DOI: 10.1002/Mrc.1413 |
0.684 |
|
| 2004 |
Rinkevicius Z, Telyatnyk L, Vahtras O, Ruud K. Electronic g-tensors of solvated molecules using the polarizable continuum model. The Journal of Chemical Physics. 121: 5051-60. PMID 15352795 DOI: 10.1063/1.1779568 |
0.451 |
|
| 2004 |
Pecul M, Saue T, Ruud K, Rizzo A. Electric field effects on the shielding constants of noble gases: a four-component relativistic Hartree-Fock study. The Journal of Chemical Physics. 121: 3051-7. PMID 15291614 DOI: 10.1063/1.1771635 |
0.716 |
|
| 2004 |
Solheim H, Ruud K, Astrand PO. Atomic dipole moments calculated using analytical molecular second-moment gradients. The Journal of Chemical Physics. 120: 10368-78. PMID 15268064 DOI: 10.1063/1.1738631 |
0.738 |
|
| 2004 |
Norman P, Ruud K, Helgaker T. Density-functional theory calculations of optical rotatory dispersion in the nonresonant and resonant frequency regions. The Journal of Chemical Physics. 120: 5027-35. PMID 15267368 DOI: 10.1063/1.1647515 |
0.644 |
|
| 2004 |
Havenith RW, Taylor PR, Angeli C, Cimiraglia R, Ruud K. Calibration of the n-electron valence state perturbation theory approach. The Journal of Chemical Physics. 120: 4619-25. PMID 15267321 DOI: 10.1063/1.1645243 |
0.593 |
|
| 2004 |
Manninen P, Vaara J, Ruud K. Perturbational relativistic theory of electron spin resonance g-tensor. The Journal of Chemical Physics. 121: 1258-65. PMID 15260666 DOI: 10.1063/1.1759321 |
0.437 |
|
| 2004 |
Frediani L, Cammi R, Pomelli CS, Tomasi J, Ruud K. New developments in the symmetry-adapted algorithm of the Polarizable Continuum Model. Journal of Computational Chemistry. 25: 375-85. PMID 14696072 DOI: 10.1002/Jcc.10381 |
0.849 |
|
| 2004 |
Ruud K, Mennucci B, Cammi R, Frediani L. The calculation of excited-state polarizabilities of solvated molecules Journal of Computational Methods in Sciences and Engineering. 4: 381-397. DOI: 10.3233/Jcm-2004-4314 |
0.825 |
|
| 2004 |
Pecul M, Ruud K, Rizzo A, Helgaker T. Conformational Effects on the Optical Rotation of Alanine and Proline The Journal of Physical Chemistry A. 108: 4269-4276. DOI: 10.1021/Jp037663Y |
0.739 |
|
| 2004 |
Pecul M, Ruud K, Helgaker T. Density functional theory calculation of electronic circular dichroism using London orbitals Chemical Physics Letters. 388: 110-119. DOI: 10.1016/J.Cplett.2004.03.008 |
0.789 |
|
| 2004 |
Minaev B, Loboda O, Vahtras O, Ruud K, Ågren H. Solvent effects on optically detected magnetic resonance in triplet spin labels Theoretical Chemistry Accounts. 111: 168-175. DOI: 10.1007/S00214-003-0532-5 |
0.643 |
|
| 2003 |
Ruud K, Frediani L, Cammi R, Mennucci B. Solvent effects on the indirect spin-spin coupling constants of benzene:The DFT-PCM approach International Journal of Molecular Sciences. 4: 119-134. DOI: 10.3390/I4030119 |
0.838 |
|
| 2003 |
Ruud K, Åstrand PO, Taylor PR. Vibrational Effects on Molecular Properties in Large Molecules Journal of Computational Methods in Sciences and Engineering. 3: 7-39. DOI: 10.3233/Jcm-2003-3103 |
0.605 |
|
| 2003 |
JASZUNSKI M, RUUD K, HELGAKER T. Density-functional theory calculation of the nuclear magnetic resonance indirect nuclear spin—spin coupling constants in C60 Molecular Physics. 101: 1997-2002. DOI: 10.1080/0026897031000109301 |
0.586 |
|
| 2003 |
Cammi R, Frediani L, Mennucci B, Ruud K. Multiconfigurational self-consistent field linear response for the polarizable continuum model: Theory and application to ground and excited-state polarizabilities of para-nitroaniline in solution Journal of Chemical Physics. 119: 5818-5827. DOI: 10.1063/1.1603728 |
0.827 |
|
| 2003 |
Manninen P, Lantto P, Vaara J, Ruud K. Perturbationalab initiocalculations of relativistic contributions to nuclear magnetic resonance shielding tensors The Journal of Chemical Physics. 119: 2623-2637. DOI: 10.1063/1.1586912 |
0.441 |
|
| 2003 |
Ruden TA, Lutnæs OB, Helgaker T, Ruud K. Vibrational corrections to indirect nuclear spin–spin coupling constants calculated by density-functional theory The Journal of Chemical Physics. 118: 9572-9581. DOI: 10.1063/1.1569846 |
0.674 |
|
| 2003 |
Åstrand P, Ruud K. Zero-point vibrational contributions to fluorine shieldings in organic molecules Phys. Chem. Chem. Phys.. 5: 5015-5020. DOI: 10.1039/B307345A |
0.443 |
|
| 2003 |
Loboda O, Minaev B, Vahtras O, Schimmelpfennig B, Ågren H, Ruud K, Jonsson D. Ab initio calculations of zero-field splitting parameters in linear polyacenes Chemical Physics. 286: 127-137. DOI: 10.1016/S0301-0104(02)00914-X |
0.772 |
|
| 2003 |
Ruud K, Stephens PJ, Devlin FJ, Taylor PR, Cheeseman JR, Frisch MJ. Coupled-cluster calculations of optical rotation Chemical Physics Letters. 373: 606-614. DOI: 10.1016/S0009-2614(03)00667-5 |
0.532 |
|
| 2003 |
Rizzo A, Ruud K, Helgaker T, Sałek P, Ågren H, Vahtras O. Sternheimer shieldings and EFG polarizabilities: a density-functional theory study Chemical Physics Letters. 372: 377-385. DOI: 10.1016/S0009-2614(03)00410-X |
0.734 |
|
| 2002 |
Lantto P, Vaara J, Kantola AM, Telkki VV, Schimmelpfennig B, Ruud K, Jokisaari J. Relativistic spin-orbit coupling effects on secondary isotope shifts of (13)C nuclear shielding in CX(2) (X = O, S, Se, Te). Journal of the American Chemical Society. 124: 2762-71. PMID 11890828 DOI: 10.1021/Ja016537+ |
0.443 |
|
| 2002 |
RIZZO A, RUUD K, BISHOP DM. Interatomic interactions and the Cotton—Mouton effect for helium Molecular Physics. 100: 799-807. DOI: 10.1080/00268970110096434 |
0.414 |
|
| 2002 |
Cammi R, Frediani L, Mennucci B, Tomasi J, Ruud K, Mikkelsen KV. A second-order, quadratically convergent multiconfigurational self-consistent field polarizable continuum model for equilibrium and nonequilibrium solvation Journal of Chemical Physics. 117: 13-26. DOI: 10.1063/1.1480871 |
0.825 |
|
| 2002 |
Christiansen O, Ruden TA, Ruud K, Helgaker T. Vibronic transitions from coupled-cluster response theory: Theory and application to HSiF and H[sub 2]O The Journal of Chemical Physics. 116: 8334. DOI: 10.1063/1.1468639 |
0.595 |
|
| 2002 |
Norman P, Schimmelpfennig B, Ruud K, Jensen HJA, Ågren H. Relativistic effects on linear and nonlinear polarizabilities studied by effective-core potential, Douglas–Kroll, and Dirac–Hartree–Fock response theory The Journal of Chemical Physics. 116: 6914-6923. DOI: 10.1063/1.1463437 |
0.64 |
|
| 2002 |
Ruud K, Helgaker T, Bouř P. Gauge-Origin Independent Density-Functional Theory Calculations of Vibrational Raman Optical Activity The Journal of Physical Chemistry A. 106: 7448-7455. DOI: 10.1021/Jp026037I |
0.661 |
|
| 2002 |
Vahtras O, Loboda O, Minaev B, Ågren H, Ruud K. Ab initio calculations of zero-field splitting parameters Chemical Physics. 279: 133-142. DOI: 10.1016/S0301-0104(02)00451-2 |
0.545 |
|
| 2002 |
Ruud K, Helgaker T. Optical rotation studied by density-functional and coupled-cluster methods Chemical Physics Letters. 352: 533-539. DOI: 10.1016/S0009-2614(01)01492-0 |
0.593 |
|
| 2001 |
Ruud K, Åstrand PO, Taylor PR. Zero-point vibrational effects on proton shieldings: Functional-group contributions from ab initio calculations Journal of the American Chemical Society. 123: 4826-4833. PMID 11457293 DOI: 10.1021/Ja004160M |
0.567 |
|
| 2001 |
Jonsson D, Norman P, Ågren H, Rizzo A, Coriani S, Ruud K. The Cotton–Mouton effect of gaseous CO2, N2O, OCS, and CS2. A cubic response multiconfigurational self-consistent field study The Journal of Chemical Physics. 114: 8372-8381. DOI: 10.1063/1.1364678 |
0.722 |
|
| 2001 |
Ruud K, Jonsson D, Taylor PR. The dispersion of the polarizability of C60: A confirmation of recent experimental results through theoretical calculations The Journal of Chemical Physics. 114: 4331-4332. DOI: 10.1063/1.1343899 |
0.673 |
|
| 2001 |
Ruud K, Jonsson D, Taylor PR. The dispersion of the polarizability of C60: A confirmation of recent experimental results through theoretical calculations Journal of Chemical Physics. 114: 4331-4332. DOI: 10.1063/1.1343899 |
0.748 |
|
| 2001 |
Ruud K, Åstrand PO, Taylor PR. Molecular magnetizabilities: Zero-point vibrational effects and the breakdown of Pascal's rule Journal of Physical Chemistry A. 105: 9926-9930. DOI: 10.1021/Jp0120007 |
0.563 |
|
| 2001 |
Ruud K, Taylor PR, Åstrand PO. Zero-point vibrational effects on optical rotation Chemical Physics Letters. 337: 217-223. DOI: 10.1016/S0009-2614(01)00187-7 |
0.534 |
|
| 2001 |
Jaszuński M, Ruud K. Spin–spin coupling constants in C2H2 Chemical Physics Letters. 336: 473-478. DOI: 10.1016/S0009-2614(01)00123-3 |
0.439 |
|
| 2000 |
Ruud K, Åstrand PO, Taylor PR. An efficient approach for calculating vibrational wave functions and zero-point vibrational corrections to molecular properties of polyatomic molecules Journal of Chemical Physics. 112: 2668-2683. DOI: 10.1063/1.480841 |
0.608 |
|
| 2000 |
Åstrand PO, Ruud K, Taylor PR. Calculation of the vibrational wave function of polyatomic molecules Journal of Chemical Physics. 112: 2655-2667. DOI: 10.1063/1.480840 |
0.619 |
|
| 2000 |
Ruud K, Jonsson D, Taylor PR. Vibrational effects on electric and magnetic susceptibilities: Application to the properties of the water molecule Physical Chemistry Chemical Physics. 2: 2161-2171. DOI: 10.1039/B000917M |
0.751 |
|
| 2000 |
Ruud K, Taylor PR, Jaszunski M. Comment on “On the Magnetic Susceptibility of Fluorine” Journal of Physical Chemistry A. 104: 168-169. DOI: 10.1021/Jp992219+ |
0.411 |
|
| 2000 |
Haaland A, Helgaker T, Ruud K, Shorokhov DJ. Should Gaseous BF3 and SiF4 Be Described as Ionic Compounds? Journal of Chemical Education. 77: 1076. DOI: 10.1021/Ed077P1076 |
0.583 |
|
| 2000 |
Plashkevych O, Privalov T, Ågren H, Carravetta V, Ruud K. On the validity of the equivalent cores approximation for computing X-ray photoemission and photoabsorption spectral bands Chemical Physics. 260: 11-28. DOI: 10.1016/S0301-0104(00)00171-3 |
0.435 |
|
| 2000 |
Jonsson D, Ruud K, Taylor PR. Parallel calculations of molecular properties Computer Physics Communications. 128: 412-433. DOI: 10.1016/S0010-4655(00)00068-0 |
0.735 |
|
| 2000 |
Coriani S, Halkier A, Rizzo A, Ruud K. On the molecular electric quadrupole moment and the electric-field-gradient-induced birefringence of CO2 and CS2 Chemical Physics Letters. 326: 269-276. DOI: 10.1016/S0009-2614(00)00793-4 |
0.325 |
|
| 2000 |
Polavarapu PL, Chakraborty DK, Ruud K. Molecular optical rotation: An evaluation of semiempirical models Chemical Physics Letters. 319: 595-600. DOI: 10.1016/S0009-2614(00)00157-3 |
0.372 |
|
| 2000 |
Åstrand P, Ruud K, Sundholm D. A modified variation-perturbation approach to zero-point vibrational motion Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 103: 365-373. DOI: 10.1007/S002149900078 |
0.471 |
|
| 1999 |
Helgaker T, Jaszuński M, Ruud K. Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spinminus signSpin Coupling Constants. Chemical Reviews. 99: 293-352. PMID 11848983 DOI: 10.1021/Cr960017T |
0.595 |
|
| 1999 |
Bakken V, Helgaker T, Klopper W, Ruud K. The calculation of molecular geometrical properties in the Hellmann—Feynman approximation Molecular Physics. 96: 653-671. DOI: 10.1080/00268979909483002 |
0.641 |
|
| 1999 |
Vaara J, Ruud K, Vahtras O. Second- and third-order spin-orbit contributions to nuclear shielding tensors The Journal of Chemical Physics. 111: 2900-2909. DOI: 10.1063/1.479572 |
0.427 |
|
| 1999 |
Åstrand P, Ruud K, Mikkelsen KV, Helgaker T. Rovibrationally averaged magnetizability, rotational g factor, and indirect spin–spin coupling of the hydrogen fluoride molecule The Journal of Chemical Physics. 110: 9463-9468. DOI: 10.1063/1.478912 |
0.596 |
|
| 1999 |
Pedersen TB, Koch H, Ruud K. Coupled cluster response calculation of natural chiroptical spectra The Journal of Chemical Physics. 110: 2883-2892. DOI: 10.1063/1.477931 |
0.439 |
|
| 1999 |
Dahle P, Ruud K, Helgaker T, Taylor PR. Molecular polarizabilities and magnetizabilities Theoretical and Computational Chemistry. 6: 147-188. DOI: 10.1016/S1380-7323(99)80008-9 |
0.691 |
|
| 1999 |
Kupka T, Kol̵aski M, Pasterna G, Ruud K. Towards more reliable prediction of formaldehyde multinuclear NMR parameters and harmonic vibrations in the gas phase and solution Journal of Molecular Structure-Theochem. 467: 63-78. DOI: 10.1016/S0166-1280(98)00480-1 |
0.462 |
|
| 1999 |
Ruud K, Schimmelpfennig B, Ågren H. Internal and external heavy-atom effects on phosphorescence radiative lifetimes calculated using a mean-field spin–orbit Hamiltonian Chemical Physics Letters. 310: 215-221. DOI: 10.1016/S0009-2614(99)00712-5 |
0.609 |
|
| 1999 |
Jaszuński M, Ruud K. The magnetic properties of the A2 excited state of H2CS Chemical Physics Letters. 306: 64-70. DOI: 10.1016/S0009-2614(99)00430-3 |
0.381 |
|
| 1999 |
Coriani S, Jørgensen P, Rizzo A, Ruud K, Olsen J. Ab initio determinations of magnetic circular dichroism Chemical Physics Letters. 300: 61-68. DOI: 10.1016/S0009-2614(98)01315-3 |
0.352 |
|
| 1999 |
Vaara J, Ruud K, Vahtras O. Correlated response calculations of the spin-orbit interaction contribution to nuclear spin-spin couplings Journal of Computational Chemistry. 20: 1314-1327. DOI: 10.1002/(Sici)1096-987X(199909)20:12<1314::Aid-Jcc12>3.0.Co;2-0 |
0.417 |
|
| 1999 |
Mikkelsen KV, Ruud K, Helgaker T. Solvent effects on the NMR parameters of H2S and HCN Journal of Computational Chemistry. 20: 1281-1291. DOI: 10.1002/(Sici)1096-987X(199909)20:12<1281::Aid-Jcc8>3.0.Co;2-C |
0.628 |
|
| 1998 |
Vaara J, Lounila J, Ruud K, Helgaker T. Rovibrational effects, temperature dependence, and isotope effects on the nuclear shielding tensors of water: A new 17O absolute shielding scale The Journal of Chemical Physics. 109: 8388-8397. DOI: 10.1063/1.477501 |
0.602 |
|
| 1998 |
Coriani S, Hättig C, Jo/rgensen P, Rizzo A, Ruud K. Coupled cluster investigation of the electric-field-gradient-induced birefringence of H2, N2, C2H2, and CH4 The Journal of Chemical Physics. 109: 7176-7184. DOI: 10.1063/1.477399 |
0.699 |
|
| 1998 |
Rizzo A, Ruud K, Helgaker T, Jaszuński M. Electric field gradient, generalized Sternheimer shieldings and electric field gradient polarizabilities by multiconfigurational SCF response The Journal of Chemical Physics. 109: 2264-2274. DOI: 10.1063/1.476794 |
0.578 |
|
| 1998 |
Vaara J, Ruud K, Vahtras O, Ågren H, Jokisaari J. Quadratic response calculations of the electronic spin-orbit contribution to nuclear shielding tensors The Journal of Chemical Physics. 109: 1212-1222. DOI: 10.1063/1.476672 |
0.601 |
|
| 1998 |
Jonsson D, Norman P, Ruud K, Ågren H, Helgaker T. Electric and magnetic properties of fullerenes The Journal of Chemical Physics. 109: 572-577. DOI: 10.1063/1.476593 |
0.803 |
|
| 1998 |
Ruud K, Jonsson D, Norman P, Ågren H, Saue T, Jensen HJA, Dahle P, Helgaker T. Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules The Journal of Chemical Physics. 108: 7973-7979. DOI: 10.1063/1.476237 |
0.806 |
|
| 1998 |
Åstrand P, Mikkelsen KV, Jo/rgensen P, Ruud K, Helgaker T. Solvent effects on nuclear shieldings and spin–spin couplings of hydrogen selenide The Journal of Chemical Physics. 108: 2528-2537. DOI: 10.1063/1.475656 |
0.649 |
|
| 1998 |
Ruud K, Ågren H, Dahle P, Helgaker T, Rizzo A, Coriani S, Koch H, Sylvester-Hvid KO, Mikkelsen KV. The Cotton–Mouton effect of liquid water. Part II: The semi-continuum model The Journal of Chemical Physics. 108: 599-603. DOI: 10.1063/1.475422 |
0.696 |
|
| 1998 |
Luo Y, Ruud K, Norman P, Jonsson D, Ågren H. Saturation of the Optical Band Gap and Properties of Five-Membered Heteroaromatic Oligomers The Journal of Physical Chemistry B. 102: 1710-1712. DOI: 10.1021/Jp9806056 |
0.736 |
|
| 1998 |
Åstrand P, Ruud K, Mikkelsen KV, Helgaker T. Atomic Charges of the Water Molecule and the Water Dimer The Journal of Physical Chemistry A. 102: 7686-7691. DOI: 10.1021/Jp980574E |
0.553 |
|
| 1998 |
Haaland A, Scherer W, Ruud K, M GS, Downs AJ, Swang O. On the nature and incidence of β-agostic interactions in ethyl derivatives of early transition metals: Ethyltitanium trichloride and related compounds Journal of the American Chemical Society. 120: 3762-3772. DOI: 10.1021/Ja9737578 |
0.346 |
|
| 1998 |
Ruud K, Vaara J, Lounila J, Helgaker T. Vibrationally averaged magnetizabilities and rotational g tensors of the water molecule Chemical Physics Letters. 297: 467-474. DOI: 10.1016/S0009-2614(98)01155-5 |
0.6 |
|
| 1998 |
Minaev B, Vaara J, Ruud K, Vahtras O, Ågren H. Internuclear distance dependence of the spin–orbit coupling contributions to proton NMR chemical shifts Chemical Physics Letters. 295: 455-461. DOI: 10.1016/S0009-2614(98)00981-6 |
0.602 |
|
| 1998 |
Jonsson D, Luo Y, Ruud K, Norman P, Ågren H. Calculations of circular intensity differences in electric-field-induced second harmonic generation Chemical Physics Letters. 288: 371-376. DOI: 10.1016/S0009-2614(98)00301-7 |
0.774 |
|
| 1998 |
Coriani S, Jaszunski M, Rizzo A, Ruud K. MCSCF nuclear magnetic shieldings and spin-rotation constants of 17O in 16O17O16O and 17O16O16O Chemical Physics Letters. 287: 677-681. DOI: 10.1016/S0009-2614(98)00222-X |
0.331 |
|
| 1998 |
Ruud K, Ågren H, Helgaker T, Dahle P, Koch H, Taylor PR. The Hartree–Fock magnetizability of C60 Chemical Physics Letters. 285: 205-209. DOI: 10.1016/S0009-2614(98)00042-6 |
0.74 |
|
| 1998 |
Luo Y, Norman P, Ruud K, Ågren H. Molecular length dependence of optical properties of hydrocarbon oligomers Chemical Physics Letters. 285: 160-163. DOI: 10.1016/S0009-2614(98)00026-8 |
0.542 |
|
| 1998 |
Helgaker T, Jaszuński M, Ruud K, Górska A. Basis-set dependence of nuclear spin-spin coupling constants Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 99: 175-182. DOI: 10.1007/S002140050321 |
0.576 |
|
| 1998 |
Luo Y, Jonsson D, Norman P, Ruud K, Vahtras O, Minaev B, �gren H, Rizzo A, Mikkelsen KV. Some recent developments of high-order response theory International Journal of Quantum Chemistry. 70: 219-239. DOI: 10.1002/(Sici)1097-461X(1998)70:1<219::Aid-Qua19>3.0.Co;2-9 |
0.677 |
|
| 1997 |
ASTRAND P, RUUD K, MIKKELSEN and TRYGVE HELGAKER KV. Electric and magnetic properties of the nitroethene molecule Molecular Physics. 92: 89-96. DOI: 10.1080/002689797170644 |
0.41 |
|
| 1997 |
HELGAKER T, JASZUNSKI M, RUUD K. Ab initio calculation of the NMR shielding and indirect spin-spin coupling constants of fluoroethylene Molecular Physics. 91: 881-889. DOI: 10.1080/00268979709482778 |
0.571 |
|
| 1997 |
Lounila J, Vaara J, Hiltunen Y, Pulkkinen A, Jokisaari J, Ala-Korpela M, Ruud K. Isotope and temperature effects on the 13C and 77Se nuclear shielding in carbon diselenide The Journal of Chemical Physics. 107: 1350-1361. DOI: 10.1063/1.474482 |
0.489 |
|
| 1997 |
Ruud K, Helgaker T, Rizzo A, Coriani S, Mikkelsen KV. The Cotton-Mouton effect of liquid water. Part I: The dielectric continuum model The Journal of Chemical Physics. 107: 894-901. DOI: 10.1063/1.474387 |
0.593 |
|
| 1997 |
Ruud K, Helgaker T, Jo/rgensen P. The effect of correlation on molecular magnetizabilities and rotational g tensors The Journal of Chemical Physics. 107: 10599-10606. DOI: 10.1063/1.474174 |
0.582 |
|
| 1997 |
Fernández B, Christiansen O, Jo/rgensen P, Byberg J, Gauss J, Ruud K. Hyperfine and nuclear quadrupole coupling in chlorine and fluorine dioxides The Journal of Chemical Physics. 106: 1847-1855. DOI: 10.1063/1.473324 |
0.461 |
|
| 1997 |
Mikkelsen KV, Jo/rgensen P, Ruud K, Helgaker T. A multipole reaction-field model for gauge-origin independent magnetic properties of solvated molecules The Journal of Chemical Physics. 106: 1170-1180. DOI: 10.1063/1.473212 |
0.611 |
|
| 1997 |
Ruud K, Helgaker T, Uggerud E. Mechanisms, energetics and dynamics of a key reaction sequence during the decomposition of nitromethane: HNO + HNO → N2O + H2O Journal of Molecular Structure: Theochem. 393: 59-71. DOI: 10.1016/S0166-1280(96)04852-X |
0.544 |
|
| 1997 |
Åstrand P, Ruud K, Mikkelsen KV, Helgaker T. The magnetizability anisotropy and rotational g factor of deuterium hydride and the deuterium molecule Chemical Physics Letters. 271: 163-166. DOI: 10.1016/S0009-2614(97)00429-6 |
0.585 |
|
| 1997 |
Ruud K, Helgaker T. The magnetizability, rotational g tensor, and quadrupole moment of PF3 revisited Chemical Physics Letters. 264: 17-23. DOI: 10.1016/S0009-2614(96)01305-X |
0.526 |
|
| 1996 |
CORIANI S, RIZZO A, RUUD K, HELGAKER T. MCSCF calculations of hypermagnetizabilities and nuclear shielding polarizabilities of CO and CH4 Molecular Physics. 88: 931-947. DOI: 10.1080/00268979609484483 |
0.59 |
|
| 1996 |
Gauss J, Ruud K, Helgaker T. Perturbation‐dependent atomic orbitals for the calculation of spin‐rotation constants and rotational g tensors The Journal of Chemical Physics. 105: 2804-2812. DOI: 10.1063/1.472143 |
0.619 |
|
| 1996 |
Åstrand P, Mikkelsen KV, Ruud K, Helgaker T. Magnetizabilities and Nuclear Shielding Constants of the Fluoromethanes in the Gas Phase and Solution The Journal of Physical Chemistry. 100: 19771-19782. DOI: 10.1021/Jp961701E |
0.604 |
|
| 1996 |
Bueker H, Helgaker T, Ruud K, Uggerud E. Energetics and Dynamics of Intermolecular Proton-Transfer Processes. 2. Ab Initio Direct Dynamics Calculations of the Reaction H3O++ NH3→ NH4++ H2O The Journal of Physical Chemistry. 100: 15388-15392. DOI: 10.1021/Jp960943B |
0.547 |
|
| 1996 |
Ruud K, åstrand P, Helgaker T, Mikkelsen KV. Full CI calculations of the magnetizability and rotational g factor of the hydrogen molecule Journal of Molecular Structure: Theochem. 388: 231-235. DOI: 10.1016/S0166-1280(96)80036-4 |
0.516 |
|
| 1996 |
Mikkelsen KV, Ruud K, Helgaker T. Magnetizability and nuclear shielding constants of solvated water Chemical Physics Letters. 253: 443-447. DOI: 10.1016/0009-2614(96)00264-3 |
0.583 |
|
| 1996 |
Norman P, Jonsson D, Ågren H, Dahle P, Ruud K, Helgaker T, Koch H. Efficient parallel implementation of response theory: Calculations of the second hyperpolarizability of polyacenes Chemical Physics Letters. 253: 1-7. DOI: 10.1016/0009-2614(96)00246-1 |
0.823 |
|
| 1996 |
Barszczewicz A, Jaszuński M, Helgaker T, Ruud K. Long-range effects of interatomic interactions on NMR shielding constants Chemical Physics Letters. 250: 1-8. DOI: 10.1016/0009-2614(96)00005-X |
0.534 |
|
| 1996 |
Jaszuński M, Helgaker T, Ruud K. Ab Initio Studies of the [AX]2 Spin Systems ofcis- andtrans-N2F2 Magnetic Resonance in Chemistry. 34: 646-649. DOI: 10.1002/(Sici)1097-458X(199608)34:8<646::Aid-Omr947>3.0.Co;2-5 |
0.504 |
|
| 1995 |
Leere Øiestad E, Leere Øiestad Å, Skaane H, Ruud K, Helgaker T, Uggerud E, Vulpius T. Loss of H2 from CH3NH3+, CH3OH2+ and CH3FH+. Reaction mechanisms and dynamics from observation of metastable ion fragmentations and ab initio calculations European Journal of Mass Spectrometry. 1: 121. DOI: 10.1255/Ejms.145 |
0.548 |
|
| 1995 |
Jaszuński M, Helgaker T, Ruud K, Jørgensen P, Bak KL, Koch H. SCF calculations of the NMR shielding tensor for the ethylenic carbon atom in C3Cl4 Molecular Physics. 85: 671-673. DOI: 10.1080/00268979500101381 |
0.598 |
|
| 1995 |
Rizzo A, Helgaker T, Ruud K, Barszczewicz A, Jaszuński M, Jo/rgensen P. Electric field dependence of magnetic properties: Multiconfigurational self‐consistent field calculations of hypermagnetizabilities and nuclear shielding polarizabilities of N2, C2H2, HCN, and H2O The Journal of Chemical Physics. 102: 8953-8966. DOI: 10.1063/1.468949 |
0.576 |
|
| 1995 |
Ruud K, Helgaker T, Bak KL, Jørgensen P, Olsen J. Accurate magnetizabilities of the isoelectronic series BeH−, BH, and CH+. The MCSCF-GIAO approach Chemical Physics. 195: 157-169. DOI: 10.1016/0301-0104(95)00052-P |
0.574 |
|
| 1995 |
Jaszuński M, Szymański S, Christiansen O, Jørgensen P, Helgaker T, Ruud K. NMR properties of N3−. A comparison of theory and experiment Chemical Physics Letters. 243: 144-150. DOI: 10.1016/0009-2614(95)00806-F |
0.596 |
|
| 1995 |
Ruud K, Helgaker T, Olsen J, Jørgensen P, Bak KL. A numerically stable orbital connection for the calculation of analytical Hessians using perturbation-dependent basis sets Chemical Physics Letters. 235: 47-52. DOI: 10.1016/0009-2614(95)00092-I |
0.641 |
|
| 1995 |
Bak KL, Hansen AE, Ruud K, Helgaker T, Olsen J, Jørgensen P. Ab initio calculation of electronic circular dichroism for trans-cyclooctene using London atomic orbitals Theoretica Chimica Acta. 90: 441-458. DOI: 10.1007/Bf01113546 |
0.624 |
|
| 1995 |
Olsen J, Bak KL, Ruud K, Helgaker T, J�rgensen P. Orbital connections for perturbation-dependent basis sets Theoretica Chimica Acta. 90: 421-439. DOI: 10.1007/Bf01113545 |
0.618 |
|
| 1995 |
Barszczewicz A, Helgaker T, Jaszunski M, Jorgensen P, Ruud K. NMR Shielding Tensors and Indirect Spin-Spin Coupling Tensors in HCN, HNC, CH3CN, and Ch3NC Molecules Journal of Magnetic Resonance, Series A. 114: 212-218. DOI: 10.1006/Jmra.1995.1128 |
0.581 |
|
| 1995 |
Gauss J, Ruud K. On the convergence ofMBPT andCC nuclear magnetic shielding constants ofBH toward the fullCI limit International Journal of Quantum Chemistry. 56: 437-442. DOI: 10.1002/Qua.560560847 |
0.47 |
|
| 1994 |
Barszczewicz A, Helgaker T, Jaszuński M, Jo/rgensen P, Ruud K. Multiconfigurational self‐consistent field calculations of nuclear magnetic resonance indirect spin–spin coupling constants The Journal of Chemical Physics. 101: 6822-6828. DOI: 10.1063/1.468310 |
0.623 |
|
| 1994 |
Bak KL, Jo/rgensen P, Helgaker T, Ruud K, Jo/rgen Aa. Jensen H. Basis set convergence of atomic axial tensors obtained from self‐consistent field calculations using London atomic orbitals The Journal of Chemical Physics. 100: 6620-6627. DOI: 10.1063/1.467019 |
0.612 |
|
| 1994 |
Ruud K, Helgaker T, Kobayashi R, Jo/rgensen P, Bak KL, Jensen HJA. Multiconfigurational self‐consistent field calculations of nuclear shieldings using London atomic orbitals The Journal of Chemical Physics. 100: 8178-8185. DOI: 10.1063/1.466812 |
0.609 |
|
| 1994 |
Helgaker T, Ruud K, Bak KL, Jørgensen P, Olsen J. Vibrational Raman optical activity calculations using London atomic orbitals Faraday Discuss.. 99: 165-180. DOI: 10.1039/Fd9949900165 |
0.659 |
|
| 1994 |
Bak KL, Jørgensen P, Helgaker T, Ruud K. Basis set convergence and correlation effects in vibrational circular dichroism calculations using London atomic orbitals Faraday Discuss.. 99: 121-129. DOI: 10.1039/Fd9949900121 |
0.632 |
|
| 1994 |
Ruud K, Skaane H, Helgaker T, Bak KL, Joergensen P. Magnetizability of Hydrocarbons Journal of the American Chemical Society. 116: 10135-10140. DOI: 10.1021/Ja00101A036 |
0.453 |
|
| 1994 |
Ruud K, Helgaker T, Jørgensen P, Bak KL. Theoretical calculations of the magnetizability of some small fluorine-containing molecules using London atomic orbitals Chemical Physics Letters. 223: 12-18. DOI: 10.1016/0009-2614(94)00407-2 |
0.622 |
|
| 1994 |
Jaszunski M, Jørgensen P, Rizzo A, Ruud K, Helgaker T. MCSCF calculations of Verdet constants Chemical Physics Letters. 222: 263-266. DOI: 10.1016/0009-2614(94)00350-5 |
0.634 |
|
| 1994 |
Jaszunski M, Helgaker T, Ruud K, Bak KL, Jørgensen P. MCSCF calculations of nitrogen NMR shielding constants using London atomic orbitals Chemical Physics Letters. 220: 154-160. DOI: 10.1016/0009-2614(94)00163-4 |
0.606 |
|
| 1993 |
Ruud K, Helgaker T, Bak KL, Jo/rgensen P, Jensen HJA. Hartree–Fock limit magnetizabilities from London orbitals The Journal of Chemical Physics. 99: 3847-3859. DOI: 10.1063/1.466131 |
0.597 |
|
| 1993 |
Bak KL, Jo/rgensen P, Helgaker T, Ruud K, Jensen HJA. Gauge‐origin independent multiconfigurational self‐consistent‐field theory for vibrational circular dichroism The Journal of Chemical Physics. 98: 8873-8887. DOI: 10.1063/1.464445 |
0.634 |
|
| 1993 |
Jaszunski M, Bak KL, Jørgensen P, Helgaker T, Ruud K, Jørgen H, Jensen A. Nuclear magnetic shielding tensor for the ethylenic carbon atom in tetrachlorocyclopropene Chemical Physics Letters. 204: 608-610. DOI: 10.1016/0009-2614(93)89212-Z |
0.562 |
|
| 1992 |
Jaszuński M, Jensen HJA, Jørgensen P, Rizzo A, Helgaker T, Ruud K. The magnetic hyperpolarizability anisotropy of the neon atom Chemical Physics Letters. 191: 599-602. DOI: 10.1016/0009-2614(92)85595-2 |
0.566 |
|
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