| Year |
Citation |
Score |
| 2023 |
Kamula E, Vaara J, Štěpánek P. Characteristic nuclear spin-induced optical rotation in oxygen-containing organic molecules. Physical Chemistry Chemical Physics : Pccp. 25: 27731-27743. PMID 37814529 DOI: 10.1039/d3cp02352d |
0.308 |
|
| 2023 |
Mohan M, Andersen ABA, Mareš J, Jensen ND, Nielsen UG, Vaara J. Unravelling the effect of paramagnetic Ni on the C NMR shift tensor for carbonate in MgNiAl layered double hydroxides by quantum-chemical computations. Physical Chemistry Chemical Physics : Pccp. 25: 24081-24096. PMID 37655469 DOI: 10.1039/d3cp03053a |
0.314 |
|
| 2023 |
Hilla P, Vaara J. NMR chemical shift of confined Xe: coordination number, paramagnetic channels and molecular dynamics in a cryptophane-A biosensor. Physical Chemistry Chemical Physics : Pccp. PMID 37606522 DOI: 10.1039/d3cp02695g |
0.371 |
|
| 2023 |
Vícha J, Vaara J, Straka M. The essential role of symmetry in understanding He chemical shifts in endohedral helium fullerenes. Physical Chemistry Chemical Physics : Pccp. PMID 37000500 DOI: 10.1039/d3cp00256j |
0.617 |
|
| 2023 |
Andersen ABA, Christiansen RT, Holm-Janas S, Manvell AS, Pedersen KS, Sheptyakov D, Embs JP, Jacobsen H, Dachs E, Vaara J, Lefmann K, Nielsen UG. The magnetic properties of MAl(OH)SO·3HO with M = Co, Ni, and Cu determined by a combined experimental and computational approach. Physical Chemistry Chemical Physics : Pccp. PMID 36630169 DOI: 10.1039/d2cp05362d |
0.316 |
|
| 2023 |
Pyykkönen A, Vaara J. Computational NMR of the iron pyrazolylborate complexes [TpFe] and TpFe including solvation and spin-crossover effects. Physical Chemistry Chemical Physics : Pccp. 25: 3121-3135. PMID 36621831 DOI: 10.1039/d2cp03721a |
0.427 |
|
| 2022 |
Tickner BJ, Svensson SK, Vaara J, Duckett SB. Toward Optimizing and Understanding Reversible Hyperpolarization of Lactate Esters Relayed from -Hydrogen. The Journal of Physical Chemistry Letters. 13: 6859-6866. PMID 35861312 DOI: 10.1021/acs.jpclett.2c01442 |
0.308 |
|
| 2020 |
Pyykkönen A, Feher R, Köhler FH, Vaara J. Paramagnetic Pyrazolylborate Complexes TpM and Tp*M: H, C, B, and N NMR Spectra and First-Principles Studies of Chemical Shifts. Inorganic Chemistry. PMID 32558559 DOI: 10.1021/Acs.Inorgchem.0C01176 |
0.318 |
|
| 2020 |
Kantola AM, Lantto P, Heinmaa I, Vaara J, Jokisaari J. Direct magnetic-field dependence of NMR chemical shift. Physical Chemistry Chemical Physics : Pccp. 22: 8485-8490. PMID 32285887 DOI: 10.1039/D0Cp01372B |
0.457 |
|
| 2020 |
Andersen ABA, Pyykkönen A, Jensen HJA, McKee V, Vaara J, Nielsen UG. Remarkable reversal of C-NMR assignment in d, d compared to d, d acetylacetonate complexes: analysis and explanation based on solid-state MAS NMR and computations. Physical Chemistry Chemical Physics : Pccp. PMID 32239061 DOI: 10.1039/D0Cp00980F |
0.368 |
|
| 2020 |
Rantaharju J, Hanni M, Vaara J. Polarization transfer in a spin-exchange optical-pumping experiment Physical Review A. 102. DOI: 10.1103/Physreva.102.032813 |
0.323 |
|
| 2019 |
Vaara J, Romalis MV. Calculation of scalar nuclear spin-spin coupling in a noble-gas mixture Physical Review A. 99. DOI: 10.1103/Physreva.99.060501 |
0.464 |
|
| 2019 |
Javed MA, Komulainen S, Daigle H, Zhang B, Vaara J, Zhou B, Telkki V. Determination of pore structures and dynamics of fluids in hydrated cements and natural shales by various 1H and 129Xe NMR methods Microporous and Mesoporous Materials. 281: 66-74. DOI: 10.1016/J.Micromeso.2019.02.034 |
0.322 |
|
| 2018 |
Mareš J, Vaara J. Ab initio paramagnetic NMR shifts via point-dipole approximation in a large magnetic-anisotropy Co(II) complex Physical Chemistry Chemical Physics. 20: 22547-22555. PMID 30141806 DOI: 10.1039/C8Cp04123G |
0.48 |
|
| 2018 |
Peuravaara P, Karjalainen J, Zhu J, Mareš J, Lantto P, Vaara J. Chemical shift extremum of Xe(aq) reveals details of hydrophobic solvation. Scientific Reports. 8: 7023. PMID 29728689 DOI: 10.1038/S41598-018-25418-4 |
0.361 |
|
| 2018 |
Håkansson P, Boirin T, Vaara J. Brownian Translational Dynamics on a Flexible Surface: Nuclear Spin Relaxation of Fluid Membrane Phases Langmuir. 34: 3755-3766. PMID 29478324 DOI: 10.1021/Acs.Langmuir.7B04156 |
0.4 |
|
| 2017 |
Rouf SA, Jakobsen VB, Mareš J, Jensen ND, McKenzie CJ, Vaara J, Nielsen UG. Assignment of solid-state (13)C and (1)H NMR spectra of paramagnetic Ni(II) acetylacetonate complexes aided by first-principles computations. Solid State Nuclear Magnetic Resonance. 87: 29-37. PMID 28759801 DOI: 10.1016/J.Ssnmr.2017.07.003 |
0.44 |
|
| 2017 |
Roukala J, Straka M, Taubert S, Vaara J, Lantto P. Ratcheting rotation or speedy spinning: EPR and dynamics of Sc3C2@C80. Chemical Communications. 53: 8992-8995. PMID 28745377 DOI: 10.1039/C7Cc04695B |
0.661 |
|
| 2017 |
Rouf SA, Mareš J, Vaara J. Relativistic Approximations to Paramagnetic NMR Chemical Shift and Shielding Anisotropy in Transition Metal Systems. Journal of Chemical Theory and Computation. 13: 3731-3745. PMID 28636359 DOI: 10.1021/Acs.Jctc.7B00168 |
0.481 |
|
| 2017 |
Jokisaari J, Kantola AM, Vaara J. Magnetic field-induced effects on NMR properties Journal of Magnetic Resonance. 281: 1-6. PMID 28494327 DOI: 10.1016/J.Jmr.2017.04.010 |
0.459 |
|
| 2017 |
Vähäkangas J, Lantto P, Vaara J, Huttula M, Cao W. Orienting spins in dually doped monolayer MoS2: from one-sided to double-sided doping. Chemical Communications (Cambridge, England). PMID 28462959 DOI: 10.1039/C7Cc01560G |
0.434 |
|
| 2017 |
Štěpánek P, Coriani S, Sundholm D, Ovchinnikov VA, Vaara J. Relation between molecular electronic structure and nuclear spin-induced circular dichroism. Scientific Reports. 7: 46617. PMID 28436463 DOI: 10.1038/Srep46617 |
0.452 |
|
| 2017 |
Cherry PJ, Rouf SA, Vaara J. Paramagnetic Enhancement of Nuclear Spin–Spin Coupling Journal of Chemical Theory and Computation. 13: 1275-1283. PMID 28103036 DOI: 10.1021/Acs.Jctc.6B01080 |
0.479 |
|
| 2017 |
Hanni M, Lantto P, Repiský M, Mareš J, Saam B, Vaara J. Electron and nuclear spin polarization in Rb-Xe spin-exchange optical hyperpolarization Physical Review A. 95. DOI: 10.1103/Physreva.95.032509 |
0.375 |
|
| 2017 |
Zhou B, Komulainen S, Vaara J, Telkki V. Characterization of pore structures of hydrated cements and natural shales by 129Xe NMR spectroscopy Microporous and Mesoporous Materials. 253: 49-54. DOI: 10.1016/J.Micromeso.2017.06.038 |
0.316 |
|
| 2016 |
Benda L, Mareš J, Ravera E, Parigi G, Luchinat C, Kaupp M, Vaara J. Pseudo-Contact NMR Shifts over the Paramagnetic Metalloprotein CoMMP-12 from First Principles. Angewandte Chemie (International Ed. in English). 55: 14713-14717. PMID 27781358 DOI: 10.1002/Anie.201608829 |
0.564 |
|
| 2016 |
Roukala J, Orr S, Hanna JV, Vaara J, Ivanov AV, Antzutkin ON, Lantto P. Experimental and First-Principles NMR Analysis of Pt(II) Complexes With O,O'-Dialkyldithiophosphate Ligands. The Journal of Physical Chemistry. A. PMID 27687143 DOI: 10.1021/Acs.Jpca.6B09586 |
0.396 |
|
| 2016 |
Rantaharju J, Vaara J. Liquid-state paramagnetic relaxation from first principles Physical Review A. 94: 43413. DOI: 10.1103/Physreva.94.043413 |
0.441 |
|
| 2015 |
Vähäkangas J, Lantto P, Mareš J, Vaara J. Spin Doublet Point Defects in Graphenes: Predictions for ESR and NMR Spectral Parameters. Journal of Chemical Theory and Computation. 11: 3746-3754. PMID 26574457 DOI: 10.1021/Acs.Jctc.5B00402 |
0.428 |
|
| 2015 |
Rouf SA, Mareš J, Vaara J. 1H Chemical Shifts in Paramagnetic Co(II) Pyrazolylborate Complexes: A First-Principles Study Journal of Chemical Theory and Computation. 11: 1683-1691. PMID 26574378 DOI: 10.1021/Acs.Jctc.5B00193 |
0.467 |
|
| 2015 |
Vaara J, Rouf SA, Mareš J. Magnetic couplings in the chemical shift of paramagnetic NMR. Journal of Chemical Theory and Computation. 11: 4840-4849. PMID 26574272 DOI: 10.1021/Acs.Jctc.5B00656 |
0.45 |
|
| 2015 |
Heist LM, Poon CD, Samulski ET, Photinos DJ, Jokisaari J, Vaara J, Emsley JW, Mamone S, Lelli M. Benzene at 1GHz. Magnetic field-induced fine structure. Journal of Magnetic Resonance (San Diego, Calif. : 1997). 258: 17-24. PMID 26160011 DOI: 10.1016/J.Jmr.2015.06.005 |
0.426 |
|
| 2015 |
Karjalainen J, Vaara J, Straka M, Lantto P. Xenon NMR of liquid crystals confined to cylindrical nanocavities: a simulation study Physical Chemistry Chemical Physics. 17: 7158-7171. PMID 25690809 DOI: 10.1039/C4Cp04868G |
0.641 |
|
| 2014 |
Straka M, Štěpánek P, Coriani S, Vaara J. Nuclear spin circular dichroism in fullerenes: a computational study. Chemical Communications (Cambridge, England). 50: 15228-31. PMID 25341745 DOI: 10.1039/C4Cc07271E |
0.657 |
|
| 2014 |
Özcan N, Mareš J, Sundholm D, Vaara J. Solvation chemical shifts of perylenic antenna molecules from molecular dynamics simulations Physical Chemistry Chemical Physics. 16: 22309-22320. PMID 25222796 DOI: 10.1039/C4Cp02894E |
0.428 |
|
| 2014 |
Rantaharju J, Mareš J, Vaara J. Spin dynamics simulation of electron spin relaxation in Ni2 +(aq) Journal of Chemical Physics. 141: 14109-14109. PMID 25005279 DOI: 10.1063/1.4885050 |
0.444 |
|
| 2014 |
Fu L, Vaara J. Nuclear‐Spin‐Induced Cotton–Mouton Effect in a Strong External Magnetic Field Chemphyschem. 15: 2337-2350. PMID 24862946 DOI: 10.1002/Cphc.201402121 |
0.469 |
|
| 2014 |
Özcan N, Vähäkangas J, Lantto P, Vaara J. Characteristic spectral patterns in the carbon-13 nuclear magnetic resonance spectra of hexagonal and crenellated graphene fragments. Chemphyschem. 15: 1799-1808. PMID 24807480 DOI: 10.1002/Cphc.201301184 |
0.323 |
|
| 2014 |
Vaara J, Rizzo A, Kauczor J, Norman P, Coriani S. Nuclear spin circular dichroism. The Journal of Chemical Physics. 140: 134103. PMID 24712776 DOI: 10.1063/1.4869849 |
0.463 |
|
| 2014 |
Mareš J, Hanni M, Lantto P, Lounila J, Vaara J. Curie-type paramagnetic NMR relaxation in the aqueous solution of Ni(II) Physical Chemistry Chemical Physics. 16: 6916-6924. PMID 24595457 DOI: 10.1039/C3Cp55522D |
0.467 |
|
| 2014 |
Fu L, Vaara J. Nuclear quadrupole moment-induced Cotton-Mouton effect in molecules. Journal of Chemical Physics. 140: 24103. PMID 24437861 DOI: 10.1063/1.4855315 |
0.439 |
|
| 2014 |
Vähäkangas J, Lantto P, Vaara J. Faraday Rotation in Graphene Quantum Dots: Interplay of Size, Perimeter Type, and Functionalization Journal of Physical Chemistry C. 118: 23996-24005. DOI: 10.1021/Jp507892J |
0.301 |
|
| 2014 |
Mareš J, Vaara J. Solvation structure and dynamics of Ni2+(aq) from a polarizable force field Chemical Physics. 443: 112-122. DOI: 10.1016/J.Chemphys.2014.09.008 |
0.364 |
|
| 2014 |
Fu L, Vaara J. Inside Cover: Nuclear-Spin-Induced Cotton–Mouton Effect in a Strong External Magnetic Field (ChemPhysChem 11/2014) Chemphyschem. 15: 2190-2190. DOI: 10.1002/Cphc.201490052 |
0.419 |
|
| 2013 |
Přecechtělová JP, Munzarová M, Vaara J, Novotný J, Dračínský M, Sklenář V. Toward Reproducing Sequence Trends in Phosphorus Chemical Shifts for Nucleic Acids by MD/DFT Calculations Journal of Chemical Theory and Computation. 9: 1641-1656. PMID 26587625 DOI: 10.1021/Ct300488Y |
0.365 |
|
| 2013 |
Shi J, Ikäläinen S, Vaara J, Romalis MV. Observation of Optical Chemical Shift by Precision Nuclear Spin Optical Rotation Measurements and Calculations. The Journal of Physical Chemistry Letters. 4: 437-41. PMID 26281737 DOI: 10.1021/Jz3018539 |
0.424 |
|
| 2013 |
Fu L, Rizzo A, Vaara J. Communication: nuclear quadrupole moment-induced Cotton-Mouton effect in noble gas atoms. Journal of Chemical Physics. 139: 181102. PMID 24320246 DOI: 10.1063/1.4830094 |
0.437 |
|
| 2013 |
Lantto P, Kangasvieri S, Vaara J. Electron correlation and relativistic effects in the secondary NMR isotope shifts of CSe2. Physical Chemistry Chemical Physics. 15: 17468-17478. PMID 24025992 DOI: 10.1039/C3Cp51904J |
0.453 |
|
| 2013 |
Karjalainen J, Lintuvuori J, Telkki V, Lantto P, Vaara J. Constant-pressure simulations of Gay-Berne liquid-crystalline phases in cylindrical nanocavities. Physical Chemistry Chemical Physics. 15: 14047-14057. PMID 23857435 DOI: 10.1039/C3Cp51241J |
0.312 |
|
| 2013 |
Jokisaari J, Vaara J. Nuclear spin-spin coupling anisotropy in the van der Waals-bonded 129Xe dimer. Physical Chemistry Chemical Physics. 15: 11427-11430. PMID 23743998 DOI: 10.1039/C3Cp50625H |
0.457 |
|
| 2013 |
Fu L, Vaara J. Nuclear spin-induced Cotton-Mouton effect in molecules. Journal of Chemical Physics. 138: 204110. PMID 23742457 DOI: 10.1063/1.4807396 |
0.487 |
|
| 2013 |
Vaara J, Hanni M, Jokisaari J. Nuclear spin-spin coupling in a van der Waals-bonded system: Xenon dimer Journal of Chemical Physics. 138: 104313-104313. PMID 23514495 DOI: 10.1063/1.4793745 |
0.483 |
|
| 2013 |
Vähäkangas J, Ikäläinen S, Lantto P, Vaara J. Nuclear magnetic resonance predictions for graphenes: concentric finite models and extrapolation to large systems Physical Chemistry Chemical Physics. 15: 4634-4641. PMID 23422931 DOI: 10.1039/C3Cp44631J |
0.375 |
|
| 2013 |
Abuzaid N, Kantola AM, Vaara J. Magnetic field-induced nuclear quadrupole coupling in atomic 131Xe Molecular Physics. 111: 1390-1400. DOI: 10.1080/00268976.2013.793840 |
0.51 |
|
| 2012 |
Ikäläinen S, Lantto P, Vaara J. Fully Relativistic Calculations of Faraday and Nuclear Spin-Induced Optical Rotation in Xenon. Journal of Chemical Theory and Computation. 8: 91-98. PMID 26592871 DOI: 10.1021/Ct200636M |
0.497 |
|
| 2012 |
Lantto P, Kangasvieri S, Vaara J. Rovibrational effects on NMR shieldings in a heavy-element system: XeF2 Journal of Chemical Physics. 137: 214309-214309. PMID 23231233 DOI: 10.1063/1.4768471 |
0.401 |
|
| 2012 |
Lantto P, Standara S, Riedel S, Vaara J, Straka M. Exploring new 129Xe chemical shift ranges in HXeY compounds: hydrogen more relativistic than xenon Physical Chemistry Chemical Physics. 14: 10944-10952. PMID 22782133 DOI: 10.1039/C2Cp41240C |
0.658 |
|
| 2012 |
Pennanen TS, Ikäläinen S, Lantto P, Vaara J. Nuclear spin optical rotation and Faraday effect in gaseous and liquid water Journal of Chemical Physics. 136: 184502-184502. PMID 22583295 DOI: 10.1063/1.4711957 |
0.452 |
|
| 2011 |
Mareš J, Liimatainen H, Laasonen K, Vaara J. Solvation Structure and Dynamics of Ni(2+)(aq) from First Principles. Journal of Chemical Theory and Computation. 7: 2937-2946. PMID 26605483 DOI: 10.1021/Ct200320Z |
0.383 |
|
| 2011 |
Mareš J, Liimatainen H, Pennanen TO, Vaara J. Magnetic Properties of Ni(2+)(aq) from First Principles. Journal of Chemical Theory and Computation. 7: 3248-3260. PMID 26598159 DOI: 10.1021/Ct200336C |
0.489 |
|
| 2011 |
Roukala J, Maldonado AF, Vaara J, Aucar GA, Lantto P. Relativistic effects on group-12 metal nuclear shieldings. Physical Chemistry Chemical Physics : Pccp. 13: 21016-25. PMID 22012267 DOI: 10.1039/C1Cp22043H |
0.395 |
|
| 2011 |
Hanni M, Lantto P, Vaara J. Nuclear spin relaxation due to chemical shift anisotropy of gas-phase 129Xe Physical Chemistry Chemical Physics. 13: 13704-13708. PMID 21709898 DOI: 10.1039/C1Cp21322A |
0.437 |
|
| 2011 |
Lehtola J, Hakala M, Vaara J, Hämäläinen K. Calculation of isotropic Compton profiles with Gaussian basis sets Physical Chemistry Chemical Physics. 13: 5630-5641. PMID 21283842 DOI: 10.1039/C0Cp02269A |
0.386 |
|
| 2011 |
Pennanen TS, Lantto P, Hakala MO, Vaara J. Nuclear magnetic resonance parameters in water dimer Theoretical Chemistry Accounts. 129: 313-324. DOI: 10.1007/S00214-010-0782-Y |
0.432 |
|
| 2010 |
Ikäläinen S, Romalis MV, Lantto P, Vaara J. Chemical distinction by nuclear spin optical rotation. Physical Review Letters. 105: 153001. PMID 21230897 DOI: 10.1103/Physrevlett.105.153001 |
0.442 |
|
| 2010 |
Pennanen TO, Macháček J, Taubert S, Vaara J, Hnyk D. Ferrocene-like iron bis(dicarbollide), [3-FeIII-(1,2-C2B9H11)2]−. The first experimental and theoretical refinement of a paramagnetic 11B NMR spectrum Physical Chemistry Chemical Physics. 12: 7018-7025. PMID 20464023 DOI: 10.1039/B923891C |
0.48 |
|
| 2010 |
Standara S, Malináková K, Marek R, Marek J, Hocek M, Vaara J, Straka M. Understanding the NMR chemical shifts for 6-halopurines: role of structure, solvent and relativistic effects. Physical Chemistry Chemical Physics : Pccp. 12: 5126-39. PMID 20445915 DOI: 10.1039/B921383J |
0.691 |
|
| 2010 |
Kantola AM, Lantto P, Vaara J, Jokisaari J. Carbon and proton shielding tensors in methyl halides. Physical Chemistry Chemical Physics. 12: 2679-2692. PMID 20200746 DOI: 10.1039/B923506J |
0.495 |
|
| 2010 |
Özcan N, Kortelainen T, Golovanov V, Rantala TT, Vaara J. Electron spin resonance parameters of bulk oxygen vacancy in semiconducting tin dioxide Physical Review B. 81: 235202. DOI: 10.1103/Physrevb.81.235202 |
0.394 |
|
| 2009 |
Ikäläinen S, Lantto P, Manninen P, Vaara J. NMR tensors in planar hydrocarbons of increasing size. Physical Chemistry Chemical Physics. 11: 11404-11414. PMID 20024410 DOI: 10.1039/B919860A |
0.358 |
|
| 2009 |
Hyvärinen M, Vaara J, Goldammer A, Kutzky B, Hegetschweiler K, Kaupp M, Straka M. Characteristic spin-orbit induced 1H(CH2) chemical shifts upon deprotonation of group 9 polyamine aqua and alcohol complexes. Journal of the American Chemical Society. 131: 11909-18. PMID 19650656 DOI: 10.1021/Ja903637M |
0.709 |
|
| 2009 |
Jaszuński M, Vaara J. 19F spin–spin coupling in peri-difluoronaphthalene Physical Chemistry Chemical Physics. 11: 4136-4140. PMID 19458815 DOI: 10.1039/B903100F |
0.455 |
|
| 2009 |
Hanni M, Lantto P, Vaara J. Pairwise additivity in the nuclear magnetic resonance interactions of atomic xenon Physical Chemistry Chemical Physics. 11: 2485-2496. PMID 19325983 DOI: 10.1039/B821907A |
0.5 |
|
| 2009 |
Hakala M, Nygård K, Vaara J, Itou M, Sakurai Y, Hämäläinen K. Charge localization in alcohol isomers studied by Compton scattering Journal of Chemical Physics. 130: 34506-34506. PMID 19173530 DOI: 10.1063/1.3059421 |
0.322 |
|
| 2009 |
Liimatainen H, Pennanen TO, Vaara J. 1H chemical shifts in nonaxial, paramagnetic chromium(III) complexes — Application of novel pNMR shift theory Canadian Journal of Chemistry. 87: 954-964. DOI: 10.1139/V09-045 |
0.389 |
|
| 2008 |
Ikäläinen S, Lantto P, Manninen P, Vaara J. Laser-induced nuclear magnetic resonance splitting in hydrocarbons. Journal of Chemical Physics. 129: 124102. PMID 19045001 DOI: 10.1063/1.2977741 |
0.439 |
|
| 2008 |
Taubert S, Straka M, Pennanen TO, Sundholm D, Vaara J. Dynamics and magnetic resonance properties of Sc3C2@C80 and its monoanion Physical Chemistry Chemical Physics. 10: 7158-7168. PMID 19039350 DOI: 10.1039/B811032H |
0.678 |
|
| 2008 |
Pennanen TO, Vaara J. Nuclear magnetic resonance chemical shift in an arbitrary electronic spin state. Physical Review Letters. 100: 133002. PMID 18517943 DOI: 10.1103/Physrevlett.100.133002 |
0.514 |
|
| 2008 |
Straka M, Lantto P, Vaara J. Toward calculations of the 129Xe chemical shift in Xe@C60 at experimental conditions: relativity, correlation, and dynamics. Journal of Physical Chemistry A. 112: 2658-2668. PMID 18303877 DOI: 10.1021/Jp711674Y |
0.676 |
|
| 2008 |
Johansson MP, Vaara J, Sundholm D. Exploring the stability of golden fullerenes Journal of Physical Chemistry C. 112: 19311-19315. DOI: 10.1021/Jp808076F |
0.313 |
|
| 2008 |
Weijo V, Manninen P, Vaara J. Effect of molecular size on the parity-non-conserving contributions to the nuclear magnetic resonance shielding constant Theoretical Chemistry Accounts. 121: 53-57. DOI: 10.1007/S00214-008-0447-2 |
0.435 |
|
| 2007 |
Straka M, Lantto P, Räsänen M, Vaara J. Theoretical predictions of nuclear magnetic resonance parameters in a novel organo-xenon species: chemical shifts and nuclear quadrupole couplings in HXeCCH. Journal of Chemical Physics. 127: 234314-234322. PMID 18154389 DOI: 10.1063/1.2805389 |
0.716 |
|
| 2007 |
Hanni M, Lantto P, Ilias M, Jensen HJ, Vaara J. Relativistic effects in the intermolecular interaction-induced nuclear magnetic resonance parameters of xenon dimer. The Journal of Chemical Physics. 127: 164313. PMID 17979344 DOI: 10.1063/1.2777143 |
0.494 |
|
| 2007 |
Vaara J. Theory and computation of nuclear magnetic resonance parameters. Physical Chemistry Chemical Physics. 9: 5399-5418. PMID 17925967 DOI: 10.1039/B706135H |
0.468 |
|
| 2007 |
Lantto P, Vaara J. Xe129 chemical shift by the perturbational relativistic method: Xenon fluorides Journal of Chemical Physics. 127: 84312. PMID 17764253 DOI: 10.1063/1.2759205 |
0.495 |
|
| 2007 |
Pyykkö P, Wang C, Straka M, Vaara J. A London-type formula for the dispersion interactions of endohedral A@B systems. Physical Chemistry Chemical Physics. 9: 2954-2958. PMID 17551618 DOI: 10.1039/B704695B |
0.657 |
|
| 2007 |
Lintuvuori J, Straka M, Vaara J. Nuclear magnetic resonance parameters of atomic xenon dissolved in Gay-Berne model liquid crystal. Physical Review E. 75: 31707. PMID 17500711 DOI: 10.1103/Physreve.75.031707 |
0.667 |
|
| 2007 |
Weijo V, Bast R, Manninen P, Saue T, Vaara J. Methodological aspects in the calculation of parity-violating effects in nuclear magnetic resonance parameters. The Journal of Chemical Physics. 126: 074107. PMID 17328593 DOI: 10.1063/1.2436886 |
0.533 |
|
| 2007 |
Kantola AM, Ahola S, Vaara J, Saunavaara J, Jokisaari J. Experimental and quantum-chemical determination of the 2H quadrupole coupling tensor in deuterated benzenes Physical Chemistry Chemical Physics. 9: 481-490. PMID 17216064 DOI: 10.1039/B613830F |
0.441 |
|
| 2007 |
Pennanen TS, Lantto P, Sillanpää AJ, Vaara J. Nuclear magnetic resonance chemical shifts and quadrupole couplings for different hydrogen-bonding cases occurring in liquid water: a computational study. The Journal of Physical Chemistry. A. 111: 182-92. PMID 17201402 DOI: 10.1021/Jp065507W |
0.408 |
|
| 2006 |
Lantto P, Romero RH, Gómez SS, Aucar GA, Vaara J. Relativistic heavy-atom effects on heavy-atom nuclear shieldings. Journal of Chemical Physics. 125: 184113. PMID 17115744 DOI: 10.1063/1.2378737 |
0.484 |
|
| 2006 |
Lantto P, Vaara J. Calculations of nuclear quadrupole coupling in noble gas–noble metal fluorides: Interplay of relativistic and electron correlation effects Journal of Chemical Physics. 125: 174315-174315. PMID 17100447 DOI: 10.1063/1.2363371 |
0.432 |
|
| 2006 |
Straka M, Vaara J. Density Functional Calculations of 3He Chemical Shift in Endohedral Helium Fullerenes: Neutral, Anionic, and Di-Helium Species Journal of Physical Chemistry A. 110: 12338-12341. PMID 17078633 DOI: 10.1021/Jp0638991 |
0.668 |
|
| 2006 |
Manninen P, Vaara J. Comment on “Calculation of nuclear magnetic shieldings using an analytically differentiated relativistic shielding formula” [J. Chem. Phys. 123, 114102 (2005)] Journal of Chemical Physics. 124: 137101. PMID 16613482 DOI: 10.1063/1.2181968 |
0.389 |
|
| 2006 |
Manninen P, Vaara J. Systematic Gaussian basis-set limit using completeness-optimized primitive sets. A case for magnetic properties. Journal of Computational Chemistry. 27: 434-445. PMID 16419020 DOI: 10.1002/Jcc.20358 |
0.383 |
|
| 2006 |
Manninen P, Ruud K, Lantto P, Vaara J. Erratum: “Leading-order relativistic effects on nuclear magnetic resonance shielding tensors” [J. Chem. Phys. 122, 114107 (2005)] The Journal of Chemical Physics. 124: 149901. DOI: 10.1063/1.2181967 |
0.404 |
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| 2005 |
Pennanen TO, Vaara J. Density-functional calculations of relativistic spin-orbit effects on nuclear magnetic shielding in paramagnetic molecules Journal of Chemical Physics. 123: 174102-174102. PMID 16375512 DOI: 10.1063/1.2079947 |
0.48 |
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| 2005 |
Weijo V, Manninen P, Vaara J. Perturbational calculations of parity-violating effects in nuclear-magnetic-resonance parameters. Journal of Chemical Physics. 123: 54501-54501. PMID 16108663 DOI: 10.1063/1.1961321 |
0.495 |
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| 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 |
0.504 |
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| 2004 |
Hanni M, Lantto P, Runeberg N, Jokisaari J, Vaara J. Calculation of binary magnetic properties and potential energy curve in xenon dimer: second virial coefficient of (129)Xe nuclear shielding. Journal of Chemical Physics. 121: 5908-5919. PMID 15367019 DOI: 10.1063/1.1785146 |
0.517 |
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| 2004 |
Pennanen TS, Vaara J, Lantto P, Sillanpää AJ, Laasonen K, Jokisaari J. Nuclear magnetic shielding and quadrupole coupling tensors in liquid water: a combined molecular dynamics simulation and quantum chemical study. Journal of the American Chemical Society. 126: 11093-102. PMID 15339196 DOI: 10.1021/ja048049i |
0.347 |
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| 2004 |
Arbuznikov AV, Vaara J, Kaupp M. Relativistic spin-orbit effects on hyperfine coupling tensors by density-functional theory. The Journal of Chemical Physics. 120: 2127-39. PMID 15268351 DOI: 10.1063/1.1636720 |
0.619 |
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| 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 |
0.366 |
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| 2004 |
Manninen P, Vaara J, Pyykkö P. Magnetic-field-induced quadrupole coupling in the nuclear magnetic resonance of noble-gas atoms and molecules Physical Review A. 70. DOI: 10.1103/PHYSREVA.70.043401 |
0.543 |
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| 2004 |
Manninen P, Vaara J. Magnetic-field dependence of59Conuclear magnetic shielding in Co(III) complexes Physical Review A. 69. DOI: 10.1103/Physreva.69.022503 |
0.329 |
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| 2004 |
Romero RH, Vaara J. Laser-induced splittings in the nuclear magnetic resonance spectra of the rare gas atoms Chemical Physics Letters. 400: 226-230. DOI: 10.1016/J.Cplett.2004.10.113 |
0.398 |
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| 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 |
0.47 |
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| 2003 |
Vaara J, Pyykkö P. Relativistic, nearly basis-set-limit nuclear magnetic shielding constants of the rare gases He-Rn: A way to absolute nuclear magnetic resonance shielding scales Journal of Chemical Physics. 118: 2973-2976. DOI: 10.1063/1.1545718 |
0.618 |
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| 2003 |
Rinkevicius Z, Vaara J, Telyatnyk L, Vahtras O. Calculations of nuclear magnetic shielding in paramagnetic molecules Journal of Chemical Physics. 118: 2550-2561. DOI: 10.1063/1.1535904 |
0.487 |
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| 2003 |
Vaara J, Manninen P, Lounila J. Magnetic field dependence of nuclear magnetic shielding in closed-shell atomic systems Chemical Physics Letters. 372: 750-757. DOI: 10.1016/S0009-2614(03)00502-5 |
0.404 |
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| 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+ |
0.498 |
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| 2002 |
Kaupp M, Remenyi C, Vaara J, Malkina OL, Malkin VG. Density functional calculations of electronic g-tensors for semiquinone radical anions. The role of hydrogen bonding and substituent effects. Journal of the American Chemical Society. 124: 2709-22. PMID 11890822 DOI: 10.1021/Ja0162764 |
0.532 |
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| 2002 |
Lantto P, Vaara J, Helgaker T. Spin–spin coupling tensors by density-functional linear response theory Journal of Chemical Physics. 117: 5998-6009. DOI: 10.1063/1.1502243 |
0.443 |
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| 2002 |
Engström M, Vaara J, Schimmelpfennig B, Ågren H. Density Functional Theory Calculations of Electron Paramagnetic Resonance Parameters of a Nitroxide Spin Label in Tissue Factor and Factor VIIa Protein Complex The Journal of Physical Chemistry B. 106: 12354-12360. DOI: 10.1021/Jp022070T |
0.453 |
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| 2002 |
Vaara J, Jokisaari J, Wasylishen RE, Bryce DL. Spin-spin coupling tensors as determined by experiment and computational chemistry Progress in Nuclear Magnetic Resonance Spectroscopy. 41: 233-304. DOI: 10.1016/S0079-6565(02)00050-X |
0.378 |
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| 2001 |
Vaara J, Pyykkö P. Magnetic-field-induced quadrupole splitting in gaseous and liquid 131Xe NMR: quadratic and quartic field dependence. Physical Review Letters. 86: 3268-3271. PMID 11327947 DOI: 10.1103/Physrevlett.86.3268 |
0.596 |
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| 2001 |
Lantto P, Vaara J. Effect of correlating core orbitals in calculations of nuclear spin–spin couplings Journal of Chemical Physics. 114: 5482-5490. DOI: 10.1063/1.1351881 |
0.448 |
|
| 2001 |
Vaara J, Malkina OL, Stoll H, Malkin VG, Kaupp M. Study of relativistic effects on nuclear shieldings using density-functional theory and spin–orbit pseudopotentials Journal of Chemical Physics. 114: 61-71. DOI: 10.1063/1.1330208 |
0.621 |
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| 2000 |
Lantto P, Kaski J, Vaara J, Jokisaari J. Spin-spin coupling tensors in fluoromethanes Chemistry: a European Journal. 6: 1395-1406. PMID 10840963 DOI: 10.1002/(Sici)1521-3765(20000417)6:8<1395::Aid-Chem1395>3.0.Co;2-K |
0.468 |
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| 2000 |
Malkina OL, Vaara J, Schimmelpfennig B, Munzarová M, Malkin VG, Kaupp M. Density Functional Calculations of Electronic g-Tensors Using Spin−Orbit Pseudopotentials and Mean-Field All-Electron Spin−Orbit Operators Journal of the American Chemical Society. 122: 9206-9218. DOI: 10.1021/Ja000984S |
0.542 |
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| 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 |
0.488 |
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| 1999 |
Kaski J, Lantto P, Rantala TT, Schroderus J, Vaara J, Jokisaari J. Experimental And Theoretical Study Of The Spin-Spin Coupling Tensors In Methylsilane Journal of Physical Chemistry A. 103: 9669-9677. DOI: 10.1021/Jp9920491 |
0.464 |
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| 1999 |
Vaara J, Kaski J, Jokisaari J. Indirect Fluorine Coupling Anisotropies in p-Difluorobenzene: Implications to Orientation and Structure Determination of Fluorinated Liquid Crystals Journal of Physical Chemistry A. 103: 5675-5684. DOI: 10.1021/Jp991295+ |
0.445 |
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| 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 |
0.468 |
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| 1998 |
Jackowski K, Jaszuński M, Makulski W, Vaara J. Rovibrationally Averaged Nuclear Shielding Constants in OCS Journal of Magnetic Resonance. 135: 444-453. PMID 9878472 DOI: 10.1006/Jmre.1998.1555 |
0.394 |
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| 1998 |
Koskela T, Ylihautala M, Jokisaari J, Vaara J. 13 C NMR of methane in an AlPO 4 − 11 molecular sieve: Exchange effects and shielding anisotropy Physical Review B. 58: 14833-14836. DOI: 10.1103/Physrevb.58.14833 |
0.374 |
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| 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 |
0.407 |
|
| 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 |
0.492 |
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| 1998 |
Kaski J, Lantto P, Vaara J, Jokisaari J. Experimental and Theoretical ab Initio Study of the 13C−13C Spin−Spin Coupling and 1H and 13C Shielding Tensors in Ethane, Ethene, and Ethyne Journal of the American Chemical Society. 120: 3993-4005. DOI: 10.1021/Ja972936M |
0.427 |
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| 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 |
0.361 |
|
| 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 |
0.504 |
|
| 1997 |
Kantola J, Vaara J, Rantala TT, Jokisaari J. Xe129 adsorbed in AlPO4-11 molecular sieve: Molecular dynamics simulation of adsorbate dynamics and NMR chemical shift Journal of Chemical Physics. 107: 6470-6478. DOI: 10.1063/1.475135 |
0.355 |
|
| 1997 |
Vaara J, Hiltunen Y. Deuterium quadrupole coupling tensors in methyl halides: Ab initio effective core potential and liquid crystal nuclear magnetic resonance study Journal of Chemical Physics. 107: 1744-1752. DOI: 10.1063/1.474569 |
0.477 |
|
| 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 |
0.469 |
|
| 1997 |
Vaara J, Kaski J, Jokisaari J, Diehl P. NMR Properties of Formamide: A First Principles and Experimental Study Journal of Physical Chemistry A. 101: 5069-5081. DOI: 10.1021/Jp970287V |
0.499 |
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| 1996 |
Kaski J, Vaara J, Jokisaari J. 13C−13C Spin−Spin Coupling Tensors in Benzene As Determined Experimentally by Liquid Crystal NMR and Theoretically by ab Initio Calculations Journal of the American Chemical Society. 118: 8879-8886. DOI: 10.1021/Ja961263P |
0.397 |
|
| 1996 |
Rantala TT, Rantala TS, Lantto V, Vaara J. Surface relaxation of the (1010) face of wurtzite CdS Surface Science. 77-82. DOI: 10.1016/0039-6028(95)01094-7 |
0.343 |
|
| 1996 |
Koskela T, Ylihautala M, Vaara J, Jokisaari J. 13C NMR spectroscopy of methane adsorbed in SAPO-11 molecular sieve Chemical Physics Letters. 261: 425-430. DOI: 10.1016/0009-2614(96)00996-7 |
0.412 |
|
| 1996 |
Vaara J, Oikarine K, Jokisaari J, Lounila J. Anisotropy of the 1H and 13C shielding tensors in chloroform Chemical Physics Letters. 253: 340-348. DOI: 10.1016/0009-2614(96)00188-1 |
0.422 |
|
| 1994 |
Vaara J, Jokisaari J, Rantala TT, Lounila J. Computational and experimental study of NMR relaxation of quadrupolar noble gas nuclei in organic solvents Molecular Physics. 82: 13-27. DOI: 10.1080/00268979400100034 |
0.443 |
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