69 Publications (Page 2 of 3)
2018
Aufbau Rules for Solvated Electron Precursors: Be(NH3)40,± Complexes and BeyondAriyarathna, Isuru R.⋅Ariyarathna, Isuru R⋅Ariyarathna, Isuru R⋅Khan, Shahriar N⋅Khan, Shahriar N⋅Khan, Shahriar N.⋅Pawłowski, Filip⋅Pawłowski, Filip⋅Pawłowski, Filip⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent ...more » ⋅Ortiz, Joseph Vincent⋅Miliordos, Evangelos⋅Miliordos, Evangelos and Miliordos, Evangelos « less(pp. 84-88)
Molecules mimicking atoms: monomers and dimers of alkali metal solvated electron precursorsAriyarathna, Isuru R⋅Ariyarathna, Isuru R⋅Ariyarathna, Isuru R.⋅Pawłowski, Filip⋅Pawłowski, Filip⋅Paw owski, Filip⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Ortiz, Joseph Vincent⋅Miliordos, Evangelos⋅Miliordos, Evangelos and Miliordos, Evangelos(pp. 24186-24191)
2017
Massively parallel and linear-scaling algorithm for second-order Møller–Plesset perturbation theory applied to the study of supramolecular wires
Kjærgaard, Thomas⋅Baudin, Pablo⋅Bykov, Dmytro⋅Eriksen, Janus Juul⋅Ettenhuber, Patrick⋅Kristensen, Kasper⋅Larkin, Jeff⋅Liakh, Dmitry⋅Pawłowski, Filip⋅Vose, Aaron⋅Wang, Yang Min and Jørgensen, Poul
(pp. 152-160)
2016
Molecular response properties in equation of motion coupled cluster theory: A time-dependent perspectiveCoriani, Sonia⋅Pawłowski, Filip⋅Olsen, Jeppe and Jørgensen, Poul(pp. 024102)
2015
Applicability of medium-size basis sets in calculations of molecular dynamic polarisabilities
Baranowska-Laczkowska, Angelika⋅Fernandez, Berta⋅Rizzo, Antonio and Pawlowski, Filip
(pp. 1786-1793)
Molecular response properties from a Hermitian eigenvalue equation for a time-periodic Hamiltonian
Pawłowski, Filip⋅Pawlowski, Filip⋅Olsen, Jeppe⋅Olsen, Jeppe⋅Jørgensen, Poul and Jorgensen, Poul
2014
The Dalton quantum chemistry program systemAidas, K.⋅Angeli, C.⋅Bak, K. L.⋅Bakken, V.⋅Bast, R.⋅Boman, L.⋅Christiansen, O.⋅Cimiraglia, R.⋅Coriani, S.⋅Dahle, P.⋅Dalskov, E. K. ...more » ⋅Ekstrom, U.⋅Enevoldsen, T.⋅Eriksen, J. J.⋅Ettenhuber, P.⋅Fernandez, B.⋅Ferrighi, L.⋅Fliegl, H.⋅Frediani, L.⋅Hald, K.⋅Halkier, A.⋅Hattig, C.⋅Heiberg, H.⋅Helgaker, T.⋅Hennum, A. C.⋅Hettema, H.⋅Hjertenaes, E.⋅Host, S.⋅Hoyvik, I. M.⋅Iozzi, M. F.⋅Jansik, B.⋅Jensen, H. J. A.⋅Jonsson, D.⋅Jorgensen, P.⋅Kauczor, J.⋅Kirpekar, S.⋅Kjrgaard, T.⋅Klopper, W.⋅Knecht, S.⋅Kobayashi, R.⋅Koch, H.⋅Kongsted, J.⋅Krapp, A.⋅Kristensen, K.⋅Ligabue, A.⋅Lutnaes, O. B.⋅Melo, J. I.⋅Mikkelsen, K. V.⋅Myhre, R. H.⋅Neiss, C.⋅Nielsen, C. B.⋅Norman, P.⋅Olsen, J.⋅Olsen, J. M. H.⋅Osted, A.⋅Packer, M. J.⋅Pawlowski, F.⋅Pedersen, T. B.⋅Provasi, P. F.⋅Reine, S.⋅Rinkevicius, Z.⋅Ruden, T. A.⋅Ruud, K.⋅Rybkin, V. V.⋅Salek, P.⋅Samson, C. C. M.⋅Meras, A. S.⋅Saue, T.⋅Sauer, S. P. A.⋅Schimmelpfennig, B.⋅Sneskov, K.⋅Steindal, A. H.⋅Sylvester-Hvid, K. O.⋅Taylor, P. R.⋅Teale, A. M.⋅Tellgren, E. I.⋅Tew, D. P.⋅Thorvaldsen, A. J.⋅Thogersen, L.⋅Vahtras, O.⋅Watson, M. A.⋅Wilson, D. J. D.⋅Ziolkowski, M. and Agren, H. « less(pp. 269-284)
2013
Applicability of medium-size basis sets in calculation of electric dipole dynamic polarisabilities and first hyperpolarisabilities of non-interacting molecules
Baranowska-Laczkowska, Angelika⋅Chmielewska, Joanna⋅Pawlowski, Filip and Rizzo, Antonio
(pp. 1462-1469)
Femtosecond two-photon photoassociation of hot magnesium atoms: A quantum dynamical study using thermal random phase wavefunctions
Amaran, Saieswari⋅Kosloff, Ronnie⋅Tomza, Michal⋅Skomorowski, Wojciech⋅Pawlowski, Filip⋅Moszynski, Robert⋅Rybak, Leonid⋅Levin, Liat⋅Amitay, Zohar⋅Berglund, J. Martin⋅Reich, Daniel M. and Koch, Christiane P.
On the Performance of Long-Range-Corrected Density Functional Theory and Reduced-Size Polarized LPol-n Basis Sets in Computations of Electric Dipole (Hyper)Polarizabilities of pi-Conjugated Molecules
Baranowska-Laczkowska, A.⋅Bartkowiak, W.⋅Gora, R. W.⋅Pawlowski, F. and Zalesny, R.
(pp. 819-826)
2012
Rovibrational dynamics of the strontium molecule in the A(1)Sigma(+)(u), c(3)Pi(u), and a(3)Sigma(+)(u) manifold from state-of-the-art ab initio calculations
Skomorowski, Wojciech⋅Pawlowski, Filip⋅Koch, Christiane P. and Moszynski, Robert
2011
Formation of ultracold SrYb molecules in an optical lattice by photoassociation spectroscopy: theoretical prospects
Tomza, Michal⋅Tomza, Micha⋅Pawlowski, Filip⋅Pawlowski, Filip⋅Jeziorska, Malgorzata⋅Jeziorska, Malgorzata⋅Koch, Christiane P⋅Koch, Christiane P.⋅Moszynski, Robert and Moszynski, Robert
(pp. 18893-18904)
Interaction between LiH molecule and Li atom from state-of-the-art electronic structure calculations
Skomorowski, Wojciech⋅Skomorowski, W⋅Pawlowski, F⋅Pawłowski, Filip⋅Korona, T⋅Korona, Tatiana D⋅Moszynski, Robert⋅Moszynski, R⋅Żuchowski, Piotr S⋅Zuchowski, PS⋅Hutson, JM and Hutson, Jeremy M
Sympathetic cooling of the Ba+ ion by collisions with ultracold Rb atoms: Theoretical prospectsKrych, M⋅Skomorowski, W⋅Pawlowski, F⋅Moszynski, R and Idziaszek, Z
2010
An efficient density-functional-theory force evaluation for large molecular systemsReine, Simen S⋅Reine, S⋅Krapp, Andreas⋅Krapp, A⋅Iozzi, Maria F⋅Iozzi, MF⋅Bakken, Vebjørn⋅Bakken, V⋅Helgaker, Trygve⋅Helgaker, T⋅Pawłowski, Filip⋅Pawlowski, F⋅Sałek, Pawel and Salek, P
Assessment of the CTOCD-DZ method in a hierarchy of coupled cluster methods
CUESTA, IG⋅MARIN, JS⋅DE MERAS, AS⋅PAWLOWSKI, F and LAZZERETTI, P
(pp. 6163-6170)
2009
Excited State Potential Energy Surfaces of Polyenes and Protonated Schiff Bases
SEND, R⋅SUNDHOLM, D⋅JOHANSSON, MP and PAWLOWSKI, F
(pp. 2401-2414)
2007
Linear-scaling implementation of molecular electronic self-consistent field theory
SALEK, P⋅HOST, S⋅THOGERSEN, L and al.
Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory
CORIANI, S⋅HOST, S⋅JANSIK, B and al.
2006
Accurate Nonlinear Optical Properties for Small Molecules. Methods and results
Christiansen, Ove⋅Coriani, Sonia⋅Gauss, Jürgen⋅Hättig, Christof⋅Jørgensen, Poul⋅Pawłowski, Filip and Rizzo, Antonio
(pp. 51-99)
Benchmarking two-photon absorption with CC3 quadratic response theory, and comparison with density-functional response theory
PATERSON, MJ⋅CHRISTIANSEN, O⋅PAWLOWSKI, F and al.
High-order correlation effects on dynamic hyperpolarizabilities and their geometric derivatives: A comparison with density functional results
PECUL, M⋅PAWLOWSKI, F⋅JORGENSEN, P and al.
2005
Cauchy moments of Ne, Ar, and Kr atoms calculated using the approximate coupled cluster triples model CC3Contreras, R.H.⋅PAWLOWSKI, F⋅JORGENSEN, P⋅Peralta, J.E.⋅HATTIG, C⋅Barone, V. and Scuseria, G.E.(pp. 9-21)
Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution
KONGSTED, J⋅PEDERSEN, TB⋅STRANGE, M and al.
(pp. 385-392)
Frequency-dependent hyperpolarizabilities of the Ne, Ar, and Kr atoms using the approximate coupled cluster triples model CC3
HOST, S⋅JORGENSEN, P⋅KOHN, A and al.
