Year |
Citation |
Score |
2023 |
Culpitt T, Peters LDM, Tellgren EI, Helgaker T. Time-dependent nuclear-electronic orbital Hartree-Fock theory in a strong uniform magnetic field. The Journal of Chemical Physics. 158: 114115. PMID 36948801 DOI: 10.1063/5.0139675 |
0.302 |
|
2022 |
Teale AM, Helgaker T, Savin A, Adamo C, Aradi B, Arbuznikov AV, Ayers PW, Baerends EJ, Barone V, Calaminici P, Cancès E, Carter EA, Chattaraj PK, Chermette H, Ciofini I, et al. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics : Pccp. PMID 36269074 DOI: 10.1039/d2cp02827a |
0.745 |
|
2022 |
Peters LDM, Culpitt T, Tellgren EI, Helgaker T. Magnetic-translational sum rule and approximate models of the molecular Berry curvature. The Journal of Chemical Physics. 157: 134108. PMID 36208997 DOI: 10.1063/5.0112943 |
0.404 |
|
2022 |
Monzel L, Pausch A, Peters LDM, Tellgren EI, Helgaker T, Klopper W. Molecular dynamics of linear molecules in strong magnetic fields. The Journal of Chemical Physics. 157: 054106. PMID 35933207 DOI: 10.1063/5.0097800 |
0.358 |
|
2022 |
Pemberton MJ, Irons TJP, Helgaker T, Teale AM. Revealing the exotic structure of molecules in strong magnetic fields. The Journal of Chemical Physics. 156: 204113. PMID 35649858 DOI: 10.1063/5.0092520 |
0.321 |
|
2022 |
Culpitt T, Peters LDM, Tellgren EI, Helgaker T. Analytic calculation of the Berry curvature and diagonal Born-Oppenheimer correction for molecular systems in uniform magnetic fields. The Journal of Chemical Physics. 156: 044121. PMID 35105065 DOI: 10.1063/5.0079304 |
0.319 |
|
2021 |
Culpitt T, Peters LDM, Tellgren EI, Helgaker T. Ab initio molecular dynamics with screened Lorentz forces. I. Calculation and atomic charge interpretation of Berry curvature. The Journal of Chemical Physics. 155: 024104. PMID 34266267 DOI: 10.1063/5.0055388 |
0.375 |
|
2020 |
Ryley MS, Withnall M, Irons TJP, Helgaker T, Teale AM. Robust All-Electron Optimization in Orbital-Free Density-Functional Theory Using the Trust-Region Image Method. The Journal of Physical Chemistry. A. PMID 33356245 DOI: 10.1021/acs.jpca.0c09502 |
0.352 |
|
2020 |
Brandenburg JG, Burke K, Fromager E, Gatti M, Giarrusso S, Gidopoulos NI, Gori-Giorgi P, Gowland D, Helgaker T, Hodgson MJP, Lacombe L, Levi G, Loos PF, Maitra NT, Maurina Morais E, et al. New approaches to study excited states in density functional theory: general discussion. Faraday Discussions. PMID 33245076 DOI: 10.1039/d0fd90026e |
0.673 |
|
2020 |
Fromager E, Gidopoulos N, Gori-Giorgi P, Helgaker T, Loos PF, Malcomson T, Pernal K, Savin A, Truhlar DG, Wibowo M, Yang W. Strong correlation in density functional theory: general discussion. Faraday Discussions. PMID 33241821 DOI: 10.1039/d0fd90025g |
0.692 |
|
2020 |
Brandenburg JG, Burke K, Cancio A, Erhard J, Fromager E, Ghosal A, Gidopoulos N, Gori-Giorgi P, Helgaker T, Hourahine B, Jacob CR, Kooi D, Maitra N, Mulay MR, Pernal K, et al. New density-functional approximations and beyond: general discussion. Faraday Discussions. PMID 33232402 DOI: 10.1039/d0fd90023k |
0.737 |
|
2020 |
Castro AC, Balcells D, Repisky M, Helgaker T, Cascella M. First-Principles Calculation of H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics. Inorganic Chemistry. PMID 33226791 DOI: 10.1021/acs.inorgchem.0c02753 |
0.652 |
|
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, ... ... Helgaker T, 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 |
0.761 |
|
2020 |
Irons TJP, Spence L, David G, Speake B, Helgaker T, Teale AM. Analysing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory. The Journal of Physical Chemistry. A. PMID 31986039 DOI: 10.1021/Acs.Jpca.9B10833 |
0.371 |
|
2020 |
Pasteka LF, Helgaker T, Saue T, Sundholm D, Werner H, Hasanbulli M, Major J, Schwerdtfeger P. Atoms and molecules in soft confinement potentials Molecular Physics. 1730989. DOI: 10.1080/00268976.2020.1730989 |
0.304 |
|
2019 |
Holzer C, Teale AM, Hampe F, Stopkowicz S, Helgaker T, Klopper W. GW quasiparticle energies of atoms in strong magnetic fields. The Journal of Chemical Physics. 150: 214112. PMID 31176321 DOI: 10.1063/1.5093396 |
0.782 |
|
2019 |
Laestadius A, Tellgren EI, Penz M, Ruggenthaler M, Kvaal S, Helgaker T. Kohn-Sham theory with paramagnetic currents: compatibility and functional differentiability. Journal of Chemical Theory and Computation. PMID 31063689 DOI: 10.1021/Acs.Jctc.9B00141 |
0.408 |
|
2019 |
Castro AC, Fliegl H, Cascella M, Helgaker T, Repisky M, Komorovsky S, Medrano MÁ, Quiroga AG, Swart M. Four-component relativistic P NMR calculations for trans-platinum(ii) complexes: importance of the solvent and dynamics in spectral simulations. Dalton Transactions (Cambridge, England : 2003). PMID 30916692 DOI: 10.1039/C9Dt00570F |
0.796 |
|
2019 |
Holzer C, Teale AM, Hampe F, Stopkowicz S, Helgaker T, Klopper W. Erratum: “GW quasiparticle energies of atoms in strong magnetic fields” [J. Chem. Phys. 150, 214112 (2019)] The Journal of Chemical Physics. 151: 069902. DOI: 10.1063/1.5120100 |
0.354 |
|
2018 |
Adamowicz L, Stanke M, Tellgren E, Helgaker T. A computational quantum-mechanical model of a molecular magnetic trap. The Journal of Chemical Physics. 149: 244112. PMID 30599715 DOI: 10.1063/1.5055767 |
0.371 |
|
2018 |
Laestadius A, Penz M, Tellgren EI, Ruggenthaler M, Kvaal S, Helgaker T. Generalized Kohn-Sham iteration on Banach spaces. The Journal of Chemical Physics. 149: 164103. PMID 30384752 DOI: 10.1063/1.5037790 |
0.346 |
|
2018 |
Holzer C, Gui X, Harding ME, Kresse G, Helgaker T, Klopper W. Bethe-Salpeter correlation energies of atoms and molecules. The Journal of Chemical Physics. 149: 144106. PMID 30316286 DOI: 10.1063/1.5047030 |
0.399 |
|
2018 |
Tellgren EI, Laestadius A, Helgaker T, Kvaal S, Teale AM. Uniform magnetic fields in density-functional theory. The Journal of Chemical Physics. 148: 024101. PMID 29331113 DOI: 10.1063/1.5007300 |
0.435 |
|
2018 |
Reimann S, Borgoo A, Austad J, Tellgren EI, Teale AM, Helgaker T, Stopkowicz S. Kohn–Sham energy decomposition for molecules in a magnetic field Molecular Physics. 117: 97-109. DOI: 10.1080/00268976.2018.1495849 |
0.486 |
|
2018 |
Rebolini E, Teale AM, Helgaker T, Savin A, Toulouse J. Excitation energies from Görling–Levy perturbation theory along the range-separated adiabatic connection Molecular Physics. 116: 1443-1451. DOI: 10.1080/00268976.2017.1422811 |
0.447 |
|
2017 |
Irons TJP, Furness JW, Ryley MS, Zemen J, Helgaker T, Teale AM. Connections between variation principles at the interface of wave-function and density-functional theories. The Journal of Chemical Physics. 147: 134107. PMID 28987103 DOI: 10.1063/1.4985883 |
0.418 |
|
2017 |
Reimann S, Borgoo A, Tellgren EI, Teale AM, Helgaker T. Magnetic-Field Density-Functional Theory (BDFT): Lessons from the Adiabatic Connection. Journal of Chemical Theory and Computation. PMID 28768100 DOI: 10.1021/Acs.Jctc.7B00295 |
0.437 |
|
2017 |
Adamowicz L, Stanke M, Tellgren E, Helgaker T. Explicitly-correlated non-born-oppenheimer calculations of the HD molecule in a strong magnetic field Chemical Physics Letters. 682: 87-90. DOI: 10.1016/J.Cplett.2017.06.016 |
0.458 |
|
2016 |
Kumar C, Kjærgaard T, Helgaker T, Fliegl H. Nuclei-selected atomic-orbital response-theory formulation for the calculation of NMR shielding tensors using density-fitting. The Journal of Chemical Physics. 145: 234108. PMID 28010085 DOI: 10.1063/1.4972212 |
0.484 |
|
2016 |
Helgaker T, Jaszuński M, Świder P. Calculation of NMR Spin-Spin Coupling Constants in Strychnine. The Journal of Organic Chemistry. 81: 11496-11500. PMID 27802051 DOI: 10.1021/Acs.Joc.6B02157 |
0.414 |
|
2016 |
Rebolini E, Izsák R, Reine SS, Helgaker T, Pedersen TB. Comparison of three efficient approximate exact-exchange algorithms: chain-of-spheres, pair-atomic resolution of the identity, and the auxiliary density matrix method. Journal of Chemical Theory and Computation. PMID 27224306 DOI: 10.1021/Acs.Jctc.6B00074 |
0.386 |
|
2016 |
Furness JW, Ekström U, Helgaker T, Teale AM. Electron localisation function in current-density-functional theory Molecular Physics. 1-8. DOI: 10.1080/00268976.2015.1133859 |
0.454 |
|
2016 |
Teale AM, Helgaker T, Savin A. Alternative Representations of the Correlation Energy in Density-Functional Theory: A Kinetic-Energy Based Adiabatic Connection Journal of the Chinese Chemical Society. 63: 121-128. DOI: 10.1002/Jccs.201500132 |
0.391 |
|
2015 |
Furness JW, Verbeke J, Tellgren EI, Stopkowicz S, Ekström U, Helgaker T, Teale AM. Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals. Journal of Chemical Theory and Computation. 11: 4169-81. PMID 26575912 DOI: 10.1021/Acs.Jctc.5B00535 |
0.799 |
|
2015 |
Peach MJ, Teale AM, Helgaker T, Tozer DJ. Fractional Electron Loss in Approximate DFT and Hartree-Fock Theory. Journal of Chemical Theory and Computation. 11: 5262-8. PMID 26574320 DOI: 10.1021/Acs.Jctc.5B00804 |
0.622 |
|
2015 |
Kvaal S, Helgaker T. Ground-state densities from the Rayleigh-Ritz variation principle and from density-functional theory. The Journal of Chemical Physics. 143: 184106. PMID 26567645 DOI: 10.1063/1.4934797 |
0.376 |
|
2015 |
Stopkowicz S, Gauss J, Lange KK, Tellgren EI, Helgaker T. Coupled-cluster theory for atoms and molecules in strong magnetic fields. The Journal of Chemical Physics. 143: 074110. PMID 26298118 DOI: 10.1063/1.4928056 |
0.815 |
|
2015 |
Reimann S, Ekström U, Stopkowicz S, Teale AM, Borgoo A, Helgaker T. The importance of current contributions to shielding constants in density-functional theory. Physical Chemistry Chemical Physics : Pccp. PMID 26123927 DOI: 10.1039/C5Cp02682B |
0.788 |
|
2015 |
Ryding MJ, Izsák R, Merlot P, Reine S, Helgaker T, Uggerud E. Geometry of the magic number H(+)(H2O)21 water cluster by proxy. Physical Chemistry Chemical Physics : Pccp. 17: 5466-73. PMID 25620033 DOI: 10.1039/C4Cp05246C |
0.301 |
|
2015 |
Hoffmann MR, Helgaker T. Use of density functional theory orbitals in the GVVPT2 variant of second-order multistate multireference perturbation theory. The Journal of Physical Chemistry. A. 119: 1548-53. PMID 25229307 DOI: 10.1021/Jp507554V |
0.477 |
|
2015 |
Rebolini E, Toulouse J, Teale AM, Helgaker T, Savin A. Calculating excitation energies by extrapolation along adiabatic connections Physical Review a - Atomic, Molecular, and Optical Physics. 91. DOI: 10.1103/Physreva.91.032519 |
0.376 |
|
2015 |
Cheng CY, Ryley MS, Peach MJG, Tozer DJ, Helgaker T, Teale AM. Molecular properties in the Tamm-Dancoff approximation: Indirect nuclear spin-spin coupling constants Molecular Physics. 113: 1937-1951. DOI: 10.1080/00268976.2015.1024182 |
0.695 |
|
2015 |
Rebolini E, Toulouse J, Teale AM, Helgaker T, Savin A. Excited states from range-separated density-functional perturbation theory Molecular Physics. DOI: 10.1080/00268976.2015.1011248 |
0.44 |
|
2015 |
Adamowicz L, Tellgren EI, Helgaker T. Non-Born-Oppenheimer calculations of the HD molecule in a strong magnetic field Chemical Physics Letters. 639: 295-299. DOI: 10.1016/J.Cplett.2015.09.051 |
0.462 |
|
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 |
0.483 |
|
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 |
0.82 |
|
2014 |
Tellgren EI, Teale AM, Furness JW, Lange KK, Ekström U, Helgaker T. Non-perturbative calculation of molecular magnetic properties within current-density functional theory. The Journal of Chemical Physics. 140: 034101. PMID 25669357 DOI: 10.1063/1.4861427 |
0.462 |
|
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, ... ... Helgaker T, et al. The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews. Computational Molecular Science. 4: 269-284. PMID 25309629 DOI: 10.1002/Wcms.1172 |
0.792 |
|
2014 |
Merlot P, Izsák R, Borgoo A, Kjærgaard T, Helgaker T, Reine S. Charge-constrained auxiliary-density-matrix methods for the Hartree-Fock exchange contribution. The Journal of Chemical Physics. 141: 094104. PMID 25194361 DOI: 10.1063/1.4894267 |
0.431 |
|
2014 |
Smalø HS, Rybkin VV, Klopper W, Helgaker T, Uggerud E. Mechanochemistry: the effect of dynamics. The Journal of Physical Chemistry. A. 118: 7683-94. PMID 25105205 DOI: 10.1021/Jp504959Z |
0.371 |
|
2014 |
Rebolini E, Toulouse J, Teale AM, Helgaker T, Savin A. Excitation energies along a range-separated adiabatic connection. The Journal of Chemical Physics. 141: 044123. PMID 25084897 DOI: 10.1063/1.4890652 |
0.402 |
|
2014 |
Kvaal S, Ekström U, Teale AM, Helgaker T. Differentiable but exact formulation of density-functional theory. The Journal of Chemical Physics. 140: 18A518. PMID 24832326 DOI: 10.1063/1.4867005 |
0.321 |
|
2014 |
Tellgren EI, Kvaal S, Helgaker T. FermionN-representability for prescribed density and paramagnetic current density Physical Review A. 89. DOI: 10.1103/Physreva.89.012515 |
0.335 |
|
2013 |
Helgaker T, Gauss J, Cazzoli G, Puzzarini C. 33S hyperfine interactions in H2S and SO2 and revision of the sulfur nuclear magnetic shielding scale. The Journal of Chemical Physics. 139: 244308. PMID 24387371 DOI: 10.1063/1.4849177 |
0.584 |
|
2013 |
Stoyanova A, Teale AM, Toulouse J, Helgaker T, Fromager E. Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory. The Journal of Chemical Physics. 139: 134113. PMID 24116558 DOI: 10.1063/1.4822135 |
0.723 |
|
2013 |
Rekkedal J, Coriani S, Iozzi MF, Teale AM, Helgaker T, Pedersen TB. Communication: Analytic gradients in the random-phase approximation. The Journal of Chemical Physics. 139: 081101. PMID 24006965 DOI: 10.1063/1.4819399 |
0.391 |
|
2013 |
Przybytek M, Helgaker T. The accuracy of the Gaussian-and-finite-element-Coulomb (GFC) method for the calculation of Coulomb integrals. The Journal of Chemical Physics. 139: 054114. PMID 23927250 DOI: 10.1063/1.4817002 |
0.425 |
|
2013 |
Rybkin VV, Ekström U, Helgaker T. Internal-to-Cartesian back transformation of molecular geometry steps using high-order geometric derivatives. Journal of Computational Chemistry. 34: 1842-9. PMID 23703109 DOI: 10.1002/Jcc.23327 |
0.315 |
|
2013 |
Merlot P, Kjærgaard T, Helgaker T, Lindh R, Aquilante F, Reine S, Pedersen TB. Attractive electron-electron interactions within robust local fitting approximations. Journal of Computational Chemistry. 34: 1486-96. PMID 23553369 DOI: 10.1002/Jcc.23284 |
0.423 |
|
2013 |
Teale AM, Lutnæs OB, Helgaker T, Tozer DJ, Gauss J. Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations. The Journal of Chemical Physics. 138: 024111. PMID 23320672 DOI: 10.1063/1.4773016 |
0.748 |
|
2013 |
Rybkin VV, Simakov AO, Bakken V, Reine S, Kjaergaard T, Helgaker T, Uggerud E. Insights into the dynamics of evaporation and proton migration in protonated water clusters from large-scale Born-Oppenheimer direct dynamics. Journal of Computational Chemistry. 34: 533-44. PMID 23108605 DOI: 10.1002/Jcc.23162 |
0.346 |
|
2012 |
Lange KK, Tellgren EI, Hoffmann MR, Helgaker T. A paramagnetic bonding mechanism for diatomics in strong magnetic fields. Science (New York, N.Y.). 337: 327-31. PMID 22822146 DOI: 10.1126/Science.1219703 |
0.381 |
|
2012 |
Tellgren EI, Reine SS, Helgaker T. Analytical GIAO and hybrid-basis integral derivatives: application to geometry optimization of molecules in strong magnetic fields. Physical Chemistry Chemical Physics : Pccp. 14: 9492-9. PMID 22653039 DOI: 10.1039/C2Cp40965H |
0.405 |
|
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 |
0.571 |
|
2012 |
Tellgren EI, Kvaal S, Sagvolden E, Ekström U, Teale AM, Helgaker T. Choice of basic variables in current-density-functional theory Physical Review a - Atomic, Molecular, and Optical Physics. 86. DOI: 10.1103/Physreva.86.062506 |
0.404 |
|
2012 |
Helgaker T, Jaszuński M, Garbacz P, Jackowski K. The NMR indirect nuclear spin–spin coupling constant of the HD molecule Molecular Physics. 110: 2611-2617. DOI: 10.1080/00268976.2012.729097 |
0.427 |
|
2012 |
Middendorf N, Höfener S, Klopper W, Helgaker T. Calculation of the two-electron Darwin term using explicitly correlated wave functions Chemical Physics. 401: 146-151. DOI: 10.1016/J.Chemphys.2011.10.035 |
0.446 |
|
2012 |
Onishi T, Helgaker T. A theoretical study on the hydrogen transport mechanism in SrTiO3
perovskite. II. Scandium doping at titanium site International Journal of Quantum Chemistry. 113: 599-604. DOI: 10.1002/Qua.24086 |
0.344 |
|
2011 |
Strømsheim MD, Kumar N, Coriani S, Sagvolden E, Teale AM, Helgaker T. Dispersion interactions in density-functional theory: an adiabatic-connection analysis. The Journal of Chemical Physics. 135: 194109. PMID 22112068 DOI: 10.1063/1.3660357 |
0.463 |
|
2011 |
Iozzi MF, Helgaker T, Uggerud E. Influence of external force on properties and reactivity of disulfide bonds. The Journal of Physical Chemistry. A. 115: 2308-15. PMID 21366304 DOI: 10.1021/Jp109428G |
0.351 |
|
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 |
0.836 |
|
2011 |
Klopper W, Teale AM, Coriani S, Pedersen TB, Helgaker T. Spin flipping in ring-coupled-cluster-doubles theory Chemical Physics Letters. 510: 147-153. DOI: 10.1016/J.Cplett.2011.04.101 |
0.402 |
|
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 |
0.813 |
|
2011 |
Reine S, Helgaker T, Lindh R. Multi-electron integrals Wiley Interdisciplinary Reviews: Computational Molecular Science. 2: 290-303. DOI: 10.1002/Wcms.78 |
0.306 |
|
2010 |
Teale AM, Coriani S, Helgaker T. Range-dependent adiabatic connections. The Journal of Chemical Physics. 133: 164112. PMID 21033780 DOI: 10.1063/1.3488100 |
0.394 |
|
2010 |
Reine S, Krapp A, Iozzi MF, Bakken V, Helgaker T, Pawłowski F, Sałek P. An efficient density-functional-theory force evaluation for large molecular systems. The Journal of Chemical Physics. 133: 044102. PMID 20687628 DOI: 10.1063/1.3459061 |
0.46 |
|
2010 |
Teale AM, Coriani S, Helgaker T. Accurate calculation and modeling of the adiabatic connection in density functional theory. The Journal of Chemical Physics. 132: 164115. PMID 20441266 DOI: 10.1063/1.3380834 |
0.483 |
|
2010 |
Lutnæs OB, Helgaker T, Jaszuński M. Spin–spin coupling constants and triplet instabilities in Kohn–Sham theory Molecular Physics. 108: 2579-2590. DOI: 10.1080/00268976.2010.513344 |
0.456 |
|
2009 |
Jansík B, Høst S, Johansson MP, Olsen J, Jørgensen P, Helgaker T. Robust and Reliable Multilevel Minimization of the Kohn-Sham Energy. Journal of Chemical Theory and Computation. 5: 1027-32. PMID 26609611 DOI: 10.1021/Ct800562H |
0.41 |
|
2009 |
Friedrich J, Coriani S, Helgaker T, Dolg M. Implementation of the incremental scheme for one-electron first-order properties in coupled-cluster theory. The Journal of Chemical Physics. 131: 154102. PMID 20568842 DOI: 10.1063/1.3243864 |
0.393 |
|
2009 |
Jansík B, Høst S, Johansson MP, Olsen J, Jørgensen P, Helgaker T. A stepwise atomic, valence-molecular, and full-molecular optimisation of the Hartree-Fock/Kohn-Sham energy. Physical Chemistry Chemical Physics : Pccp. 11: 5805-13. PMID 19842498 DOI: 10.1039/B901987A |
0.377 |
|
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 |
0.792 |
|
2009 |
Tellgren EI, Helgaker T, Soncini A. Non-perturbative magnetic phenomena in closed-shell paramagnetic molecules. Physical Chemistry Chemical Physics : Pccp. 11: 5489-98. PMID 19551219 DOI: 10.1039/B822262B |
0.401 |
|
2009 |
Teale AM, Coriani S, Helgaker T. The calculation of adiabatic-connection curves from full configuration-interaction densities: two-electron systems. The Journal of Chemical Physics. 130: 104111. PMID 19292527 DOI: 10.1063/1.3082285 |
0.468 |
|
2009 |
Iozzi MF, Helgaker T, Uggerud E. Assessment of theoretical methods for the determination of the mechanochemical strength of covalent bonds Molecular Physics. 107: 2537-2546. DOI: 10.1080/00268970903401041 |
0.454 |
|
2009 |
Höfener S, Tew DP, Klopper W, Helgaker T. The geminal basis in explicitly correlated wave functions Chemical Physics. 356: 25-30. DOI: 10.1016/J.Chemphys.2008.10.022 |
0.371 |
|
2008 |
Kristensen K, Jørgensen P, Thorvaldsen AJ, Helgaker T. Efficient elimination of response parameters in molecular property calculations for variational and nonvariational energies. The Journal of Chemical Physics. 129: 214103. PMID 19063540 DOI: 10.1063/1.3023123 |
0.729 |
|
2008 |
Tellgren EI, Soncini A, Helgaker T. Nonperturbative ab initio calculations in strong magnetic fields using London orbitals. The Journal of Chemical Physics. 129: 154114. PMID 19045183 DOI: 10.1063/1.2996525 |
0.481 |
|
2008 |
Reine S, Tellgren E, Krapp A, Kjaergaard T, Helgaker T, Jansik B, Host S, Salek P. Variational and robust density fitting of four-center two-electron integrals in local metrics. The Journal of Chemical Physics. 129: 104101. PMID 19044902 DOI: 10.1063/1.2956507 |
0.4 |
|
2008 |
Soncini A, Teale AM, Helgaker T, De Proft F, Tozer DJ. Maps of current density using density-functional methods. The Journal of Chemical Physics. 129: 074101. PMID 19044754 DOI: 10.1063/1.2969104 |
0.673 |
|
2008 |
Høst S, Jansík B, Olsen J, Jørgensen P, Reine S, Helgaker T. A ground-state-directed optimization scheme for the Kohn-Sham energy. Physical Chemistry Chemical Physics : Pccp. 10: 5344-8. PMID 18766229 DOI: 10.1039/B807639A |
0.385 |
|
2008 |
Kjaergaard T, Jørgensen P, Olsen J, Coriani S, Helgaker T. Hartree-Fock and Kohn-Sham time-dependent response theory in a second-quantization atomic-orbital formalism suitable for linear scaling. The Journal of Chemical Physics. 129: 054106. PMID 18698887 DOI: 10.1063/1.2961039 |
0.456 |
|
2008 |
Dahle P, Helgaker T, Jonsson D, Taylor PR. Second-order Møller-Plesset calculations on the water molecule using Gaussian-type orbital and Gaussian-type geminal theory. Physical Chemistry Chemical Physics : Pccp. 10: 3377-82. PMID 18535720 DOI: 10.1039/B803577F |
0.747 |
|
2008 |
Peach MJ, Benfield P, Helgaker T, Tozer DJ. Excitation energies in density functional theory: an evaluation and a diagnostic test. The Journal of Chemical Physics. 128: 044118. PMID 18247941 DOI: 10.1063/1.2831900 |
0.607 |
|
2008 |
Bast R, Hesselmann A, Sałek P, Helgaker T, Saue T. Static and frequency-dependent dipole-dipole polarizabilities of all closed-shell atoms up to radium: a four-component relativistic DFT study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 9: 445-53. PMID 18224633 DOI: 10.1002/Cphc.200700504 |
0.759 |
|
2008 |
Lutnæs OB, Helgaker T, Jaszuński M. Density-functional calculations of the nuclear magnetic shielding and indirect nuclear spin–spin coupling constants of three isomers of C20 Molecular Physics. 106: 2357-2365. DOI: 10.1080/00268970802467994 |
0.423 |
|
2008 |
Helgaker T, Klopper W, Tew DP. Quantitative quantum chemistry Molecular Physics. 106: 2107-2143. DOI: 10.1080/00268970802258591 |
0.438 |
|
2008 |
Rizzo A, Cappelli C, Jansík B, Jonsson D, Sałek P, Coriani S, Ågren H, Wilson DJD, Helgaker T, Junquera–Hernández JM, Merás AMJSd, Sánchez-Marín J. Erratum: “Density-functional and electron correlated study of five linear birefringences—Kerr, Cotton–Mouton, Buckingham, Jones and magnetoelectric—in gaseous benzene” [J. Chem. Phys. 121, 8814 (2004)]; “Density-functional study of electric and magnetic properties of hexafluorobenzene in the vapor phase” [J. Chem. Phys. 122, 234314 (2005)]; and “A computational study of some electric and magnetic properties of gaseous BF3 and BCl3” [J. Chem. Phys. 123, 114307 (2005)] Journal of Chemical Physics. 129: 39901. DOI: 10.1063/1.2946699 |
0.714 |
|
2008 |
Helgaker T, Jaszuński M, Pecul M. The quantum-chemical calculation of NMR indirect spin–spin coupling constants Progress in Nuclear Magnetic Resonance Spectroscopy. 53: 249-268. DOI: 10.1016/J.Pnmrs.2008.02.002 |
0.654 |
|
2007 |
Helgaker T, Jaszuński M. Density-Functional and Coupled-Cluster Singles-and-Doubles Calculations of the Nuclear Shielding and Indirect Nuclear Spin-Spin Coupling Constants of o-Benzyne. Journal of Chemical Theory and Computation. 3: 86-94. PMID 26627155 DOI: 10.1021/Ct600234N |
0.448 |
|
2007 |
Peach MJ, Tellgren EI, Sa?ek P, Helgaker T, Tozer DJ. Structural and electronic properties of polyacetylene and polyyne from hybrid and Coulomb-attenuated density functionals. The Journal of Physical Chemistry. A. 111: 11930-5. PMID 17963369 DOI: 10.1021/Jp0754839 |
0.63 |
|
2007 |
Skomorowski W, Pecul M, Sałek P, Helgaker T. Electronic circular dichroism of disulphide bridge: ab initio quantum-chemical calculations. The Journal of Chemical Physics. 127: 085102. PMID 17764301 DOI: 10.1063/1.2759203 |
0.726 |
|
2007 |
Reine S, Tellgren E, Helgaker T. A unified scheme for the calculation of differentiated and undifferentiated molecular integrals over solid-harmonic Gaussians. Physical Chemistry Chemical Physics : Pccp. 9: 4771-9. PMID 17712455 DOI: 10.1039/B705594C |
0.361 |
|
2007 |
Dahle P, Helgaker T, Jonsson D, Taylor PR. Accurate quantum-chemical calculations using Gaussian-type geminal and Gaussian-type orbital basis sets: applications to atoms and diatomics. Physical Chemistry Chemical Physics : Pccp. 9: 3112-26. PMID 17612735 DOI: 10.1039/B616488A |
0.784 |
|
2007 |
Coriani S, Høst S, Jansík B, Thøgersen L, Olsen J, Jørgensen P, Reine S, Pawłowski F, Helgaker T, Sałek P. Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory. The Journal of Chemical Physics. 126: 154108. PMID 17461615 DOI: 10.1063/1.2715568 |
0.504 |
|
2007 |
Jansík B, Host S, Jorgensen P, Olsen J, Helgaker T. Linear-scaling symmetric square-root decomposition of the overlap matrix. The Journal of Chemical Physics. 126: 124104. PMID 17411105 DOI: 10.1063/1.2709881 |
0.363 |
|
2007 |
Sałek P, Høst S, Thøgersen L, Jørgensen P, Manninen P, Olsen J, Jansík B, Reine S, Pawłowski F, Tellgren E, Helgaker T, Coriani S. Linear-scaling implementation of molecular electronic self-consistent field theory. The Journal of Chemical Physics. 126: 114110. PMID 17381199 DOI: 10.1063/1.2464111 |
0.406 |
|
2007 |
Tew DP, Klopper W, Helgaker T. Electron correlation: the many-body problem at the heart of chemistry. Journal of Computational Chemistry. 28: 1307-20. PMID 17269126 DOI: 10.1002/Jcc.20581 |
0.381 |
|
2006 |
Teale AM, Helgaker T, Tozer DJ. Rotational g Tensors Calculated Using Hybrid Exchange-Correlation Functionals with the Optimized Effective Potential Approach. Journal of Chemical Theory and Computation. 2: 827-34. PMID 26626689 DOI: 10.1021/Ct060038N |
0.678 |
|
2006 |
Helgaker T, Hennum AC, Klopper W. A second-quantization framework for the unified treatment of relativistic and nonrelativistic molecular perturbations by response theory. The Journal of Chemical Physics. 125: 24102. PMID 16848572 DOI: 10.1063/1.2198527 |
0.413 |
|
2006 |
Peach MJ, Helgaker T, Sa?ek P, Keal TW, Lutnaes OB, Tozer DJ, Handy NC. Assessment of a Coulomb-attenuated exchange-correlation energy functional. Physical Chemistry Chemical Physics : Pccp. 8: 558-62. PMID 16482297 DOI: 10.1039/B511865D |
0.715 |
|
2006 |
Paterson MJ, Christiansen O, Pawłowski F, Jorgensen P, Hättig C, Helgaker T, Sałek P. Benchmarking two-photon absorption with CC3 quadratic response theory, and comparison with density-functional response theory. The Journal of Chemical Physics. 124: 054322. PMID 16468884 DOI: 10.1063/1.2163874 |
0.444 |
|
2006 |
Coriani S, Haaland A, Helgaker T, Jørgensen P. The equilibrium structure of ferrocene. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 245-9. PMID 16404766 DOI: 10.1002/Cphc.200500339 |
0.456 |
|
2006 |
Wilson§ DJD, Helgaker T, Rizzo A. The magnetizability, rotational g tensor and quadrupole moment of the boron trihalides Molecular Physics. 104: 847-856. DOI: 10.1080/00268970500418117 |
0.482 |
|
2006 |
Lutnæs OB, Teale AM, Helgaker T, Tozer DJ. Rotational g tensors calculated using hybrid exchange-correlation functionals with the optimized effective potential approach Journal of Chemical Theory and Computation. 2: 827-834. DOI: 10.1021/ct060038n |
0.566 |
|
2006 |
Keal TW, Helgaker T, Sa?ek P, Tozer DJ. Choice of exchange-correlation functional for computing NMR indirect spin-spin coupling constants Chemical Physics Letters. 425: 163-166. DOI: 10.1016/J.Cplett.2006.05.032 |
0.599 |
|
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 |
0.818 |
|
2005 |
Wilson DJ, Mohn CE, Helgaker T. The Rotational g Tensor as a Benchmark for Density-Functional Theory Calculations of Molecular Magnetic Properties. Journal of Chemical Theory and Computation. 1: 877-88. PMID 26641904 DOI: 10.1021/Ct050101T |
0.499 |
|
2005 |
Cybulski H, Pecul M, Helgaker T, Jaszuński M. Theoretical studies of nuclear magnetic resonance parameters for the proton-exchange pathways in porphyrin and porphycene. The Journal of Physical Chemistry. A. 109: 4162-71. PMID 16833741 DOI: 10.1021/Jp045440H |
0.694 |
|
2005 |
Rizzo A, Cappelli C, Junquera-Hernández JM, de Merás AM, Sánchez-Marín J, Wilson DJ, Helgaker T. A computational study of some electric and magnetic properties of gaseous BF3 and BCl3. The Journal of Chemical Physics. 123: 114307. PMID 16392559 DOI: 10.1063/1.2034487 |
0.485 |
|
2005 |
Olsen J, Jørgensen P, Helgaker T, Oddershede J. Quadratic response functions in a second-order polarization propagator framework. The Journal of Physical Chemistry. A. 109: 11618-28. PMID 16354055 DOI: 10.1021/Jp054207W |
0.389 |
|
2005 |
Rudberg E, Sałek P, Helgaker T, Agren H. Calculations of two-photon charge-transfer excitations using Coulomb-attenuated density-functional theory. The Journal of Chemical Physics. 123: 184108. PMID 16292900 DOI: 10.1063/1.2104367 |
0.525 |
|
2005 |
Coriani S, Marchesan D, Gauss J, Hättig C, Helgaker T, Jørgensen P. The accuracy of ab initio molecular geometries for systems containing second-row atoms. The Journal of Chemical Physics. 123: 184107. PMID 16292899 DOI: 10.1063/1.2104387 |
0.646 |
|
2005 |
Thøgersen L, Olsen J, Köhn A, Jørgensen P, Sa?ek P, Helgaker T. The trust-region self-consistent field method in Kohn-Sham density-functional theory. The Journal of Chemical Physics. 123: 074103. PMID 16229555 DOI: 10.1063/1.1989311 |
0.367 |
|
2005 |
Rizzo A, Cappelli C, Jansík B, Jonsson D, Sałek P, Coriani S, Wilson DJ, Helgaker T, Agren H. Density-functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase. The Journal of Chemical Physics. 122: 234314. PMID 16008448 DOI: 10.1063/1.1935513 |
0.758 |
|
2005 |
Sałek P, Helgaker T, Vahtras O, Ågren H, Jonsson D, Gauss J. A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities Molecular Physics. 103: 439-450. DOI: 10.1080/00268970412331319254 |
0.683 |
|
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 |
0.658 |
|
2005 |
Salek P, Helgaker T, Saue T. Linear response at the 4-component relativistic density-functional level: application to the frequency-dependent dipole polarizability of Hg, AuH and PtH2 Chemical Physics. 311: 187-201. DOI: 10.1016/J.Chemphys.2004.10.011 |
0.496 |
|
2004 |
Bakken V, Helgaker T, Uggerud E. Models of fragmentations induced by electron attachment to protonated peptides. European Journal of Mass Spectrometry (Chichester, England). 10: 625-38. PMID 15531796 DOI: 10.1255/Ejms.665 |
0.352 |
|
2004 |
Coriani S, Helgaker T, Jørgensen P, Klopper W. A closed-shell coupled-cluster treatment of the Breit-Pauli first-order relativistic energy correction. The Journal of Chemical Physics. 121: 6591-8. PMID 15473713 DOI: 10.1063/1.1788634 |
0.474 |
|
2004 |
Watson MA, Sa?ek P, Macak P, Jaszu?ski M, Helgaker T. The calculation of indirect nuclear spin-spin coupling constants in large molecules. Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 4627-39. PMID 15378642 DOI: 10.1002/Chem.200306065 |
0.332 |
|
2004 |
Ruden TA, Helgaker T, Jørgensen P, Olsen J. Coupled-cluster connected quadruples and quintuples corrections to the harmonic vibrational frequencies and equilibrium bond distances of HF, N(2), F(2), and CO. The Journal of Chemical Physics. 121: 5874-84. PMID 15367015 DOI: 10.1063/1.1780155 |
0.342 |
|
2004 |
Lutnaes OB, Ruden TA, Helgaker T. The performance of hybrid density functional theory for the calculation of indirect nuclear spin-spin coupling constants in substituted hydrocarbons. Magnetic Resonance in Chemistry : Mrc. 42: S117-27. PMID 15366047 DOI: 10.1002/Mrc.1457 |
0.393 |
|
2004 |
Jensen F, Helgaker T. Polarization consistent basis sets. V. The elements Si-Cl. The Journal of Chemical Physics. 121: 3463-70. PMID 15303910 DOI: 10.1063/1.1756866 |
0.468 |
|
2004 |
Watson MA, Sałek P, Macak P, Helgaker T. Linear-scaling formation of Kohn-Sham Hamiltonian: application to the calculation of excitation energies and polarizabilities of large molecular systems. The Journal of Chemical Physics. 121: 2915-31. PMID 15291602 DOI: 10.1063/1.1771639 |
0.462 |
|
2004 |
Soncini A, Lazzeretti P, Bakken V, Helgaker T. Calculation of electric dipole hypershieldings at the nuclei in the Hellmann-Feynman approximation. The Journal of Chemical Physics. 120: 3142-51. PMID 15268466 DOI: 10.1063/1.1630016 |
0.424 |
|
2004 |
Watson MA, Handy NC, Cohen AJ, Helgaker T. Density-functional generalized-gradient and hybrid calculations of electromagnetic properties using Slater basis sets. The Journal of Chemical Physics. 120: 7252-61. PMID 15267634 DOI: 10.1063/1.1668633 |
0.64 |
|
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 |
0.629 |
|
2004 |
Thøgersen L, Olsen J, Yeager D, Jørgensen P, Sałek P, Helgaker T. The trust-region self-consistent field method: towards a black-box optimization in Hartree-Fock and Kohn-Sham theories. The Journal of Chemical Physics. 121: 16-27. PMID 15260518 DOI: 10.1063/1.1755673 |
0.38 |
|
2004 |
Klopper W, Coriani S, Helgaker T, Jørgensen P. First-order relativistic corrections to response properties: the hyperpolarizability of the Ne atom Journal of Physics B: Atomic, Molecular and Optical Physics. 37: 3753-3763. DOI: 10.1088/0953-4075/37/18/015 |
0.458 |
|
2004 |
Bruun J, Helgaker T, Jensen * F. A comparison of polarization and bond functions for density functional calculations Molecular Physics. 102: 2559-2562. DOI: 10.1080/0026897042000275026 |
0.383 |
|
2004 |
Watson MA, Sałek P, Macak P, Helgaker T. Linear-scaling formation of Kohn-Sham Hamiltonian: Application to the calculation of excitation energies and polarizabilities of large molecular systems Journal of Chemical Physics. 121: 2915-2931. DOI: 10.1063/1.1771639 |
0.37 |
|
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 |
0.726 |
|
2004 |
Ratajczyk T, Pecul M, Sadlej J, Helgaker T. Potential Energy and Spin−Spin Coupling Constants Surface of Glycolaldehyde The Journal of Physical Chemistry A. 108: 2758-2769. DOI: 10.1021/Jp0375315 |
0.714 |
|
2004 |
Keal TW, Tozer DJ, Helgaker T. GIAO shielding constants and indirect spin-spin coupling constants: Performance of density functional methods Chemical Physics Letters. 391: 374-379. DOI: 10.1016/J.Cplett.2004.04.108 |
0.638 |
|
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 |
0.791 |
|
2004 |
Ruden TA, Helgaker T, Jaszuński M. The NMR indirect nuclear spin-spin coupling constants for some small rigid hydrocarbons: molecular equilibrium values and vibrational corrections Chemical Physics. 296: 53-62. DOI: 10.1016/J.Chemphys.2003.08.018 |
0.51 |
|
2004 |
Bakken V, Helgaker T. The expansion of hydrogen states in Gaussian orbitals Theoretical Chemistry Accounts. 112. DOI: 10.1007/S00214-004-0573-4 |
0.392 |
|
2004 |
Helgaker T, Ruden TA, Jørgensen P, Olsen J, Klopper W. A
priori
calculation of molecular properties to chemical accuracy Journal of Physical Organic Chemistry. 17: 913-933. DOI: 10.1002/Poc.841 |
0.516 |
|
2003 |
Pecul M, Helgaker T. The Spin–Spin Coupling Constants in Ethane, Methanol and Methylamine: A Comparison of DFT, MCSCF and CCSD Results International Journal of Molecular Sciences. 4: 143-157. DOI: 10.3390/I4030143 |
0.717 |
|
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 |
0.601 |
|
2003 |
Tunell I, Rinkevicius Z, Vahtras O, Sałek P, Helgaker T, Ågren H. Density functional theory of nonlinear triplet response properties with applications to phosphorescence The Journal of Chemical Physics. 119: 11024-11034. DOI: 10.1063/1.1622926 |
0.559 |
|
2003 |
Cybulski H, Pecul M, Sadlej J, Helgaker T. Characterization of dihydrogen-bonded D–H⋯H–A complexes on the basis of infrared and magnetic resonance spectroscopic parameters The Journal of Chemical Physics. 119: 5094-5104. DOI: 10.1063/1.1597633 |
0.665 |
|
2003 |
Ruden TA, Taylor PR, Helgaker T. Automated calculation of fundamental frequencies: Application to AlH3 using the coupled-cluster singles-and-doubles with perturbative triples method Journal of Chemical Physics. 119: 1951-1960. DOI: 10.1063/1.1583671 |
0.599 |
|
2003 |
Hald K, Halkier A, Jørgensen P, Coriani S, Hättig C, Helgaker T. Publisher’s Note: “A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD(T) gradients” [J. Chem. Phys. 118, 2985 (2003)] The Journal of Chemical Physics. 118: 11335-11335. DOI: 10.1063/1.1580103 |
0.311 |
|
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 |
Pawłowski F, Halkier A, Jørgensen P, Bak KL, Helgaker T, Klopper W. Accuracy of spectroscopic constants of diatomic molecules from ab initio calculations The Journal of Chemical Physics. 118: 2539. DOI: 10.1063/1.1533032 |
0.455 |
|
2003 |
Hald K, Halkier A, Jørgensen P, Coriani S, Hättig C, Helgaker T. A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD(T) gradients The Journal of Chemical Physics. 118: 2985-2998. DOI: 10.1063/1.1531106 |
0.376 |
|
2003 |
Sałek P, Vahtras O, Guo J, Luo Y, Helgaker T, Ågren H. Calculations of two-photon absorption cross sections by means of density-functional theory Chemical Physics Letters. 374: 446-452. DOI: 10.1016/S0009-2614(03)00681-X |
0.566 |
|
2003 |
Pecul M, Sadlej J, Helgaker T. Calculations of hydrogen-bond-transmitted indirect nuclear spin–spin couplings: a comparison of density-functional and ab initio methods Chemical Physics Letters. 372: 476-484. DOI: 10.1016/S0009-2614(03)00475-5 |
0.694 |
|
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 |
0.708 |
|
2003 |
Ruden TA, Helgaker T, Jørgensen P, Olsen J. Coupled-cluster connected-quadruples corrections to atomization energies Chemical Physics Letters. 371: 62-67. DOI: 10.1016/S0009-2614(03)00225-2 |
0.37 |
|
2002 |
Saue T, Helgaker T. Four-component relativistic Kohn-Sham theory. Journal of Computational Chemistry. 23: 814-23. PMID 12012358 DOI: 10.1002/Jcc.10066 |
0.509 |
|
2002 |
Auer AA, Helgaker T, Klopper W. Software news and updates. Basis-set completeness profiles in two dimensions. Journal of Computational Chemistry. 23: 420-5. PMID 11908505 DOI: 10.1002/Jcc.1169 |
0.349 |
|
2002 |
Sałek P, Vahtras O, Helgaker T, Ågren H. Density-functional theory of linear and nonlinear time-dependent molecular properties The Journal of Chemical Physics. 117: 9630-9645. DOI: 10.1063/1.1516805 |
0.579 |
|
2002 |
Bakken V, Helgaker T. The efficient optimization of molecular geometries using redundant internal coordinates The Journal of Chemical Physics. 117: 9160-9174. DOI: 10.1063/1.1515483 |
0.342 |
|
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 |
0.515 |
|
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 |
0.59 |
|
2002 |
Pawowski F, Jørgensen P, Olsen J, Hegelund F, Helgaker T, Gauss J, Bak KL, Stanton JF. Molecular equilibrium structures from experimental rotational constants and calculated vibration-rotation interaction constants Journal of Chemical Physics. 116: 6482-6496. DOI: 10.1063/1.1459782 |
0.617 |
|
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 |
0.645 |
|
2002 |
Samson CCM, Klopper W, Helgaker T. Computation of two-electron Gaussian integrals for wave functions including the correlation factor r12exp(−γr122) Computer Physics Communications. 149: 1-10. DOI: 10.1016/S0010-4655(02)00590-8 |
0.368 |
|
2002 |
Hennum AC, Helgaker T, Klopper W. Parity-violating interaction in H2O2 calculated from density-functional theory Chemical Physics Letters. 354: 274-282. DOI: 10.1016/S0009-2614(02)00111-2 |
0.462 |
|
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 |
|
2002 |
Wind P, Klopper W, Helgaker T. Second-order Møller–Plesset perturbation theory with terms linear in the interelectronic coordinates and exact evaluation of three-electron integrals Theoretical Chemistry Accounts. 107: 173-179. DOI: 10.1007/S00214-001-0318-6 |
0.432 |
|
2001 |
Larsen H, Olsen J, Jørgensen P, Helgaker T. Direct optimization of the atomic-orbital density matrix using the conjugate-gradient method with a multilevel preconditioner The Journal of Chemical Physics. 115: 9685-9697. DOI: 10.1063/1.1415083 |
0.411 |
|
2001 |
Larsen H, Helgaker T, Olsen J, Jørgensen P. Geometrical derivatives and magnetic properties in atomic-orbital density-based Hartree–Fock theory The Journal of Chemical Physics. 115: 10344. DOI: 10.1063/1.1415082 |
0.491 |
|
2001 |
Hennum AC, Klopper W, Helgaker T. Direct perturbation theory of magnetic properties and relativistic corrections for the point nuclear and Gaussian nuclear models Journal of Chemical Physics. 115: 7356-7363. DOI: 10.1063/1.1405009 |
0.442 |
|
2001 |
Bak KL, Gauss J, Jørgensen P, Olsen J, Helgaker T, Stanton JF. The accurate determination of molecular equilibrium structures Journal of Chemical Physics. 114: 6548-6556. DOI: 10.1063/1.1357225 |
0.584 |
|
2001 |
Bak KL, Halkier A, Jørgensen P, Olsen J, Helgaker T, Klopper W. Chemical accuracy from ‘Coulomb hole’ extrapolated molecular quantum-mechanical calculations Journal of Molecular Structure. 567: 375-384. DOI: 10.1016/S0022-2860(01)00566-X |
0.451 |
|
2001 |
Wind P, Helgaker T, Klopper W. Efficient evaluation of one-center three-electron Gaussian integrals Theoretical Chemistry Accounts. 106: 280-286. DOI: 10.1007/S002140100281 |
0.376 |
|
2000 |
Olsen J, Jørgensen P, Helgaker T, Christiansen O. Divergence in Møller–Plesset theory: A simple explanation based on a two-state model The Journal of Chemical Physics. 112: 9736-9748. DOI: 10.1063/1.481611 |
0.312 |
|
2000 |
Bak KL, Jørgensen P, Olsen J, Helgaker T, Klopper W. Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations The Journal of Chemical Physics. 112: 9229-9242. DOI: 10.1063/1.481544 |
0.473 |
|
2000 |
Helgaker T, Watson M, Handy NC. Analytical calculation of nuclear magnetic resonance indirect spin-spin coupling constants at the generalized gradient approximation and hybrid levels of density-functional theory Journal of Chemical Physics. 113: 9402-9409. DOI: 10.1063/1.1321296 |
0.647 |
|
2000 |
Larsen H, Joørgensen P, Olsen J, Helgaker T. Hartree–Fock and Kohn–Sham atomic-orbital based time-dependent response theory The Journal of Chemical Physics. 113: 8908-8917. DOI: 10.1063/1.1318745 |
0.473 |
|
2000 |
Coriani S, Hättig C, Jørgensen P, Helgaker T. Gauge-origin independent magneto-optical activity within coupled cluster response theory The Journal of Chemical Physics. 113: 3561-3572. DOI: 10.1063/1.1287833 |
0.395 |
|
2000 |
Helgaker T, Wilson PJ, Amos RD, Handy NC. Nuclear shielding constants by density functional theory with gauge including atomic orbitals The Journal of Chemical Physics. 113: 2983-2989. DOI: 10.1063/1.1287056 |
0.573 |
|
2000 |
Helgaker T, Wilson PJ, Amos RD, Handy NC. Nuclear shielding constants by density functional theory with gauge including atomic orbitals Journal of Chemical Physics. 113: 2983-2989. DOI: 10.1063/1.1287056 |
0.678 |
|
2000 |
Auer AA, Helgaker T, Klopper W. Accurate molecular geometries of the protonated water dimer Physical Chemistry Chemical Physics. 2: 2235-2238. DOI: 10.1039/A909189K |
0.407 |
|
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 |
0.588 |
|
2000 |
Bak KL, Jørgensen P, Olsen J, Helgaker T, Gauss J. Coupled-cluster singles, doubles and triples (CCSDT) calculations of atomization energies Chemical Physics Letters. 317: 116-122. DOI: 10.1016/S0009-2614(99)01315-9 |
0.57 |
|
2000 |
Helgaker T, Larsen H, Olsen J, Jørgensen P. Direct optimization of the AO density matrix in Hartree–Fock and Kohn–Sham theories Chemical Physics Letters. 327: 397-403. DOI: 10.1016/S0009-2614(00)00814-9 |
0.438 |
|
2000 |
Bak KL, Gauss J, Helgaker T, Jørgensen P, Olsen J. The accuracy of molecular dipole moments in standard electronic structure calculations Chemical Physics Letters. 319: 563-568. DOI: 10.1016/S0009-2614(00)00198-6 |
0.304 |
|
2000 |
Bak KL, Gauss J, Helgaker T, Jørgensen P, Olsen J. The accuracy of molecular dipole moments in standard electronic structure calculations Chemical Physics Letters. 319: 563-568. DOI: 10.1016/S0009-2614(00)00198-6 |
0.607 |
|
2000 |
Halkier A, Helgaker T, Klopper W, Olsen J. Basis-set convergence of the two-electron Darwin term Chemical Physics Letters. 319: 287-295. DOI: 10.1016/S0009-2614(00)00161-5 |
0.327 |
|
2000 |
Helgaker T, Klopper W. Perspective on "Neue Berechnung der Energie des Heliums im Grundzustande, sowie des tiefsten Terms von Ortho-Helium" Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 103: 180-181. DOI: 10.1007/S002149900051 |
0.436 |
|
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 |
0.605 |
|
1999 |
Klopper W, Bak KL, Jørgensen P, Olsen J, Helgaker T. Highly accurate calculations of molecular electronic structure Journal of Physics B: Atomic, Molecular and Optical Physics. 32: R103-R130. DOI: 10.1088/0953-4075/32/13/201 |
0.427 |
|
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 |
0.654 |
|
1999 |
Halkier A, Klopper W, Helgaker T, Jo/rgensen P. Basis-set convergence of the molecular electric dipole moment The Journal of Chemical Physics. 111: 4424-4430. DOI: 10.1063/1.480036 |
0.475 |
|
1999 |
Halkier A, Klopper W, Helgaker T, Jørgensen P, Taylor PR. Basis set convergence of the interaction energy of hydrogen-bonded complexes Journal of Chemical Physics. 111: 9157-9167. DOI: 10.1063/1.479830 |
0.598 |
|
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 |
0.608 |
|
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 |
0.693 |
|
1999 |
Halkier A, Helgaker T, Jørgensen P, Klopper W, Olsen J. Basis-set convergence of the energy in molecular Hartree–Fock calculations Chemical Physics Letters. 302: 437-446. DOI: 10.1016/S0009-2614(99)00179-7 |
0.348 |
|
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 |
0.63 |
|
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 |
0.599 |
|
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 |
0.587 |
|
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 |
0.782 |
|
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 |
0.777 |
|
1998 |
Christiansen O, Halkier A, Koch H, Jo/rgensen P, Helgaker T. Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probabilities and excited-state properties The Journal of Chemical Physics. 108: 2801-2816. DOI: 10.1063/1.475671 |
0.4 |
|
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 |
0.65 |
|
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 |
0.646 |
|
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 |
0.562 |
|
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 |
0.596 |
|
1998 |
Halkier A, Helgaker T, Jørgensen P, Klopper W, Koch H, Olsen J, Wilson AK. Basis-set convergence in correlated calculations on Ne, N2, and H2O Chemical Physics Letters. 286: 243-252. DOI: 10.1016/S0009-2614(98)00111-0 |
0.651 |
|
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 |
0.707 |
|
1998 |
Klopper W, Helgaker T. Extrapolation to the limit of a complete basis set for electronic structure calculations on the N 2 molecule Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 99: 265-271. DOI: 10.1007/S002140050335 |
0.47 |
|
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 |
0.592 |
|
1997 |
SAUE BT, FAEGRI K, HELGAKER T, GROPEN O. Principles of direct 4-component relativistic SCF: application to caesium auride Molecular Physics. 91: 937-950. DOI: 10.1080/002689797171058 |
0.344 |
|
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 |
0.58 |
|
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 |
0.591 |
|
1997 |
Halkier A, Koch H, Christiansen O, Jo/rgensen P, Helgaker T. First-order one-electron properties in the integral-direct coupled cluster singles and doubles model The Journal of Chemical Physics. 107: 849-866. DOI: 10.1063/1.474384 |
0.454 |
|
1997 |
Sjo/voll M, Fagerli H, Gropen O, Almlöf J, Saue T, Olsen J, Helgaker T. Extensive relativistic calculations on the palladium hydride molecule The Journal of Chemical Physics. 107: 5496-5501. DOI: 10.1063/1.474254 |
0.67 |
|
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 |
0.591 |
|
1997 |
Helgaker T, Klopper W, Koch H, Noga J. Basis-set convergence of correlated calculations on water The Journal of Chemical Physics. 106: 9639-9646. DOI: 10.1063/1.473863 |
0.457 |
|
1997 |
Helgaker T, Gauss J, Jo/rgensen P, Olsen J. The prediction of molecular equilibrium structures by the standard electronic wave functions The Journal of Chemical Physics. 106: 6430-6440. DOI: 10.1063/1.473634 |
0.641 |
|
1997 |
Koch H, Christiansen O, Jo/rgensen P, Sanchez de Merás AM, Helgaker T. The CC3 model: An iterative coupled cluster approach including connected triples The Journal of Chemical Physics. 106: 1808-1818. DOI: 10.1063/1.473322 |
0.398 |
|
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 |
0.628 |
|
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 |
0.554 |
|
1997 |
Halkier A, Jørgensen P, Gauss J, Helgaker T. CCSDT calculations of molecular equilibrium geometries Chemical Physics Letters. 274: 235-241. DOI: 10.1016/S0009-2614(97)00652-0 |
0.578 |
|
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 |
0.586 |
|
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 |
0.533 |
|
1997 |
Klopper W, Noga J, Koch H, Helgaker T. Multiple basis sets in calculations of triples corrections in coupled-cluster theory Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 97: 164-176. DOI: 10.1007/S002140050250 |
0.441 |
|
1997 |
Halkier A, Koch H, Jørgensen P, Christiansen O, Nielsen IMB, Helgaker T. A systematic ab initio study of the water dimer in hierarchies of basis sets and correlation models Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 97: 150-157. DOI: 10.1007/S002140050248 |
0.394 |
|
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 |
0.6 |
|
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 |
0.718 |
|
1996 |
Christiansen O, Koch H, Halkier A, Jo/rgensen P, Helgaker T, Sánchez de Merás A. Large‐scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene The Journal of Chemical Physics. 105: 6921-6939. DOI: 10.1063/1.471985 |
0.423 |
|
1996 |
Koch H, Jo/rgensen P, Helgaker T. The molecular structure of ferrocene The Journal of Chemical Physics. 104: 9528-9530. DOI: 10.1063/1.471695 |
0.391 |
|
1996 |
Koch H, Sánchez de Merás A, Helgaker T, Christiansen O. The integral‐direct coupled cluster singles and doubles model The Journal of Chemical Physics. 104: 4157-4165. DOI: 10.1063/1.471227 |
0.359 |
|
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 |
0.588 |
|
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 |
0.555 |
|
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 |
0.523 |
|
1996 |
Christiansen O, Koch H, Jørgensen P, Helgaker T. Integral direct calculation of CC2 excitation energies: singlet excited states of benzene Chemical Physics Letters. 263: 530-539. DOI: 10.1016/S0009-2614(96)01245-6 |
0.457 |
|
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 |
0.584 |
|
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 |
0.794 |
|
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 |
0.552 |
|
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 |
0.509 |
|
1995 |
Luo Y, gren H, Koch H, Jorgensen P, Helgaker T. Random-phase calculations of frequency-dependent polarizabilities and hyperpolarizabilities of long polyene chains. Physical Review. B, Condensed Matter. 51: 14949-14957. PMID 9978448 DOI: 10.1103/Physrevb.51.14949 |
0.42 |
|
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 |
0.567 |
|
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 |
0.608 |
|
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 |
0.596 |
|
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 |
0.586 |
|
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 |
0.597 |
|
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 |
0.64 |
|
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 |
0.621 |
|
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 |
0.587 |
|
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 |
0.63 |
|
1994 |
Hettema H, Wormer PES, Jo/rgensen P, Jensen HJA, Helgaker T. Frequency‐dependent polarizabilities of O2 and van der Waals coefficients of dimers containing O2 The Journal of Chemical Physics. 100: 1297-1302. DOI: 10.1063/1.467256 |
0.352 |
|
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 |
0.623 |
|
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 |
0.637 |
|
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 |
0.656 |
|
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 |
0.622 |
|
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 |
0.455 |
|
1994 |
Olsen J, Minaev B, Vahtras O, Ågren H, Jørgensen P, Jensen HJA, Helgaker T. The Vegard-Kaplan band and the phosphorescent decay of N2 Chemical Physics Letters. 231: 387-394. DOI: 10.1016/0009-2614(94)01300-4 |
0.494 |
|
1994 |
Koch H, Christiansen O, Kobayashi R, Jørgensen P, Helgaker T. A direct atomic orbital driven implementation of the coupled cluster singles and doubles (CCSD) model Chemical Physics Letters. 228: 233-238. DOI: 10.1016/0009-2614(94)00898-1 |
0.374 |
|
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 |
0.624 |
|
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 |
0.632 |
|
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 |
0.624 |
|
1994 |
Ischtwan J, Schwerdtfeger P, Peyerimhoff SD, Collins MA, Helgaker T, J�rgensen P, Jensen HJA. MCSCF reaction-path energetics and thermal rate-constants for the reaction of3NH with H2 Theoretica Chimica Acta. 89: 157-168. DOI: 10.1007/Bf01132799 |
0.332 |
|
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 |
0.613 |
|
1993 |
Ågren H, Vahtras O, Koch H, Jo/rgensen P, Helgaker T. Direct atomic orbital based self‐consistent‐field calculations of nonlinear molecular properties. Application to the frequency dependent hyperpolarizability of para‐nitroaniline The Journal of Chemical Physics. 98: 6417-6423. DOI: 10.1063/1.465099 |
0.526 |
|
1993 |
Jaszuński M, Jo/rgensen P, Koch H, Ågren H, Helgaker T. Frequency dependent hyperpolarizabilities of polyynes The Journal of Chemical Physics. 98: 7229-7235. DOI: 10.1063/1.464714 |
0.481 |
|
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 |
0.633 |
|
1993 |
Koch H, Ågren H, Jørgensen P, Helgaker T, Jensen HJA. Large scale random phase calculations for direct self-consistent field wavefunctions Chemical Physics. 172: 13-20. DOI: 10.1016/0301-0104(93)80102-F |
0.369 |
|
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 |
0.589 |
|
1993 |
Vahtras O, Ågren H, Jørgensen P, Helgaker T, Jensen H. The nuclear spin—spin coupling in N2 and CO Chemical Physics Letters. 209: 201-206. DOI: 10.1016/0009-2614(93)80093-5 |
0.536 |
|
1993 |
Barszczewicz A, Jaszuński M, Kamieńska-Trela K, Helgaker T, Jørgensen P, Vahtras O. Ab initio study of the NMR shielding constants and spin-spin coupling constants in cyclopropene Theoretica Chimica Acta. 87: 19-28. DOI: 10.1007/Bf01113526 |
0.426 |
|
1993 |
Bråten SM, Helgaker T, Uggerud E, Vulpius T. Mechanism, energetics, kinetics and dynamics of the reaction C2H6+˙ → C2H4+˙ + H2 Organic Mass Spectrometry. 28: 1262-1269. DOI: 10.1002/Oms.1210281043 |
0.312 |
|
1992 |
Helgaker T, Tomashevsky I. The hydrogen atom in crossed static electromagnetic and non-resonant laser fields Physica Scripta. 46: 354-356. DOI: 10.1088/0031-8949/46/4/007 |
0.408 |
|
1992 |
Bak KL, Jo/rgensen P, Jensen HJA, Olsen J, Helgaker T. First‐order nonadiabatic coupling matrix elements from multiconfigurational self‐consistent‐field response theory The Journal of Chemical Physics. 97: 7573-7584. DOI: 10.1063/1.463477 |
0.389 |
|
1992 |
Vahtras O, Ågren H, Jo/rgensen P, Jensen HJA, Helgaker T, Olsen J. Multiconfigurational quadratic response functions for singlet and triplet perturbations: The phosphorescence lifetime of formaldehyde The Journal of Chemical Physics. 97: 9178-9187. DOI: 10.1063/1.463344 |
0.532 |
|
1992 |
Stanton JF, Gauss J, Bartlett RJ, Helgaker T, Jo/rgensen P, Jensen HJA, Taylor PR. Interconversion of diborane (4) isomers The Journal of Chemical Physics. 97: 1211-1216. DOI: 10.1063/1.463247 |
0.691 |
|
1992 |
Fernandez B, Jo/rgensen P, Byberg J, Olsen J, Helgaker T, Jensen HJA. Spin polarization in restricted electronic structure theory: Multiconfiguration self‐consistent‐field calculations of hyperfine coupling constants The Journal of Chemical Physics. 97: 3412-3419. DOI: 10.1063/1.462977 |
0.412 |
|
1992 |
Vahtras O, Ågren H, Jo/rgensen P, Jo/rgen Aa. Jensen H, Padkjær SB, Helgaker T. Indirect nuclear spin–spin coupling constants from multiconfiguration linear response theory The Journal of Chemical Physics. 96: 6120-6125. DOI: 10.1063/1.462654 |
0.559 |
|
1992 |
Vahtras O, Ågren H, Jo/rgensen P, Jo/rgen Aa. Jensen H, Helgaker T, Olsen J. Spin–orbit coupling constants in a multiconfiguration linear response approach The Journal of Chemical Physics. 96: 2118-2126. DOI: 10.1063/1.462063 |
0.504 |
|
1992 |
Uggerud E, Helgaker T. Dynamics of the reaction CH2OH+ .fwdarw. CHO+ + H2. Translational energy release from ab initio trajectory calculations Journal of the American Chemical Society. 114: 4265-4268. DOI: 10.1021/Ja00037A033 |
0.36 |
|
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 |
0.585 |
|
1992 |
Helgaker T, Taylor PR. On the evaluation of derivatives of Gaussian integrals Theoretica Chimica Acta. 83: 177-183. DOI: 10.1007/Bf01132826 |
0.492 |
|
1992 |
Vahtras O, Ågren H, Jørgensen P, Jørgen H, Jensen A, Helgaker T. The second-order energy contribution from the spin-orbit interaction operator to the potential energy curve of Cr2 International Journal of Quantum Chemistry. 41: 729-731. DOI: 10.1002/Qua.560410509 |
0.528 |
|
1991 |
Cesar A, Ågren H, Helgaker T, Jo/rgensen P, Jensen HJA. Excited state structures and vibronic spectra of H2CO+, HDCO+, and D2CO+ using molecular gradient and Hessian techniques The Journal of Chemical Physics. 95: 5906-5917. DOI: 10.1063/1.461612 |
0.51 |
|
1991 |
Helgaker T, Jo/rgensen P. An electronic Hamiltonian for origin independent calculations of magnetic properties The Journal of Chemical Physics. 95: 2595-2601. DOI: 10.1063/1.460912 |
0.477 |
|
1991 |
Špirko V, Daadoch NM, Jensen HJA, J∅rgensen P, Helgaker T. An ab initio investigation of the potential energy function and rotation—vibration energies of H2O·Na+ Chemical Physics Letters. 185: 265-269. DOI: 10.1016/S0009-2614(91)85058-5 |
0.381 |
|
1990 |
Koch H, Jensen HJA, Jo/rgensen P, Helgaker T. Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH+, CO, and H2O The Journal of Chemical Physics. 93: 3345-3350. DOI: 10.1063/1.458815 |
0.385 |
|
1990 |
Koch H, Jensen HJA, Jo/rgensen P, Helgaker T, Scuseria GE, Schaefer HF. Coupled cluster energy derivatives. Analytic Hessian for the closed‐shell coupled cluster singles and doubles wave function: Theory and applications The Journal of Chemical Physics. 92: 4924-4940. DOI: 10.1063/1.457710 |
0.414 |
|
1990 |
Helgaker T, Uggerud E, Jensen HJA. Integration of the classical equations of motion on ab initio molecular potential energy surfaces using gradients and Hessians: application to translational energy release upon fragmentation Chemical Physics Letters. 173: 145-150. DOI: 10.1016/0009-2614(90)80068-O |
0.38 |
|
1989 |
Jensen HJA, Jørgensen P, Helgaker T, Olsen J. Accurate calculations of the dynamic dipole polarizability of N2. A multiconfigurational linear response study using restricted active space (RAS) wavefunctions Chemical Physics Letters. 162: 355-360. DOI: 10.1016/0009-2614(89)87058-7 |
0.366 |
|
1989 |
Helgaker T, Jørgensen P, Handy NC. A numerically stable procedure for calculating Møller-Plesset energy derivatives, derived using the theory of Lagrangians Theoretica Chimica Acta. 76: 227-245. DOI: 10.1007/Bf00532006 |
0.587 |
|
1989 |
Helgaker T, J�rgensen P. Configuration-interaction energy derivatives in a fully variational formulation Theoretica Chimica Acta. 75: 111-127. DOI: 10.1007/Bf00527713 |
0.37 |
|
1988 |
Helgaker T, Ewbank JD. Translational and rotational symmetries of molecular geometrical derivatives Acta Chemica Scandinavica. 42: 515-518. DOI: 10.3891/Acta.Chem.Scand.42A-0515 |
0.309 |
|
1988 |
Helgaker T, Almlöf J. Molecular wave functions and properties calculated using floating Gaussian orbitals The Journal of Chemical Physics. 89: 4889-4902. DOI: 10.1063/1.455659 |
0.678 |
|
1988 |
Jo/rgensen P, Helgaker T. Mo/ller–Plesset energy derivatives The Journal of Chemical Physics. 89: 1560-1570. DOI: 10.1063/1.455152 |
0.372 |
|
1988 |
Mikkelsen KV, Ågren H, Jensen HJA, Helgaker T. A multiconfigurational self‐consistent reaction‐field method The Journal of Chemical Physics. 89: 3086-3095. DOI: 10.1063/1.454965 |
0.533 |
|
1988 |
Almlof J, Helgaker T, Taylor PR. Gaussian basis sets for high-quality ab initio calculations The Journal of Physical Chemistry. 92: 3029-3033. DOI: 10.1021/J100322A003 |
0.707 |
|
1988 |
Helgaker T, Jørgensen P. Analytical Calculation of Geometrical Derivatives in Molecular Electronic Structure Theory Advances in Quantum Chemistry. 19: 183-245. DOI: 10.1016/S0065-3276(08)60616-4 |
0.47 |
|
1988 |
J�rgensen P, Jensen HJA, Helgaker T. A gradient extremal walking algorithm Theoretica Chimica Acta. 73: 55-65. DOI: 10.1007/Bf00526650 |
0.332 |
|
1986 |
Jensen HJA, Jo/rgensen P, Helgaker T. Systematic determination of MCSCF equilibrium and transition structures and reaction paths The Journal of Chemical Physics. 85: 3917-3929. DOI: 10.1063/1.450914 |
0.407 |
|
1984 |
Helgaker TU, Almlöf J. A second-quantization approach to the analytical evaluation of response properties for perturbation-dependent basis sets International Journal of Quantum Chemistry. 26: 275-291. DOI: 10.1002/Qua.560260211 |
0.624 |
|
1982 |
Almenningen A, Helgaker T, Haaland A, Samdal S. The molecular structures of dimethyl-, diethyl- and dipropylzinc determined by gas phase electron diffraction. Normal coordinate analysis and ab initio molecular orbital calculations on dimethylzinc Acta Chemica Scandinavica. 159-166. DOI: 10.3891/Acta.Chem.Scand.36A-0159 |
0.394 |
|
1981 |
Almlöf J, Helgaker T. Basis set considerations for the calculation of gradients in the lcao formalism Chemical Physics Letters. 83: 125-128. DOI: 10.1016/0009-2614(81)80303-X |
0.65 |
|
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