20102020

Forskningsoutput per år

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Publikationer

Accurate reproduction of strongly repulsive interatomic potentials

Lehtola, S., 5 mar 2020, I : Physical Review A. 101, 3, 7 s., 032504.

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An Overview of Self-Consistent Field Calculations Within Finite Basis Sets

Lehtola, S., Blockhuys, F. & Van Alsenoy, C., 1 mar 2020, I : Molecules. 25, 5, 23 s.

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A review on non-relativistic fully numerical electronic structure calculations on atoms and diatomic molecules

Lehtola, S., 5 okt 2019, I : International Journal of Quantum Chemistry. 119, 19, 31 s., 25968.

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Assessment of Initial Guesses for Self-Consistent Field Calculations. Superposition of Atomic Potentials: Simple yet Efficient

Lehtola, S., mar 2019, I : Journal of Chemical Theory and Computation. 15, 3, s. 1593-1604 12 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

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Automatic Algorithms for Completeness-Optimization of Gaussian Basis Sets

Lehtola, S., 15 feb 2015, I : Journal of Computational Chemistry. 36, 5, s. 335-347 13 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Calculation of isotropic Compton profiles with Gaussian basis sets

Lehtola, J., Hakala, M., Vaara, J. & Hämäläinen, K., 2011, I : Physical Chemistry Chemical Physics. 2011, 13, s. 5630-5641 12 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction Method

Levine, D. S., Hait, D., Tubman, N. M., Lehtola, S., Whaley, K. B. & Head-Gordon, M., 14 apr 2020, I : Journal of Chemical Theory and Computation. 16, 4, s. 2340-2354 15 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Completeness-optimized basis sets: Application to ground-state electron momentum densities

Lehtola, J., Manninen, P., Hakala, M. & Hämäläinen, K., 2012, I : Journal of Chemical Physics. 137, 10, s. 104105 8 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Contraction of completeness-optimized basis sets: Application to ground-state electron momentum densities

Lehtola, S. S., Manninen, P., Hakala, M. O. & Hämäläinen, K., 28 jan 2013, I : Journal of Chemical Physics. 138, s. 044109 8 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Curing basis set overcompleteness with pivoted Cholesky decompositions

Lehtola, S., 28 dec 2019, I : Journal of Chemical Physics. 151, 24, 5 s., 241102.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets

Lehtola, S., Visscher, L. & Engel, E., 14 apr 2020, I : Journal of Chemical Physics. 152, 14, 11 s., 144105.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

ERKALE - A flexible program package for X-ray properties of atoms and molecules

Lehtola, J., Hakala, M., Sakko, A. & Hämäläinen, K., 2012, I : Journal of Computational Chemistry. 33, 18, s. 1572-1585 14 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Fully numerical calculations on atoms with fractional occupations and range-separated exchange functionals

Lehtola, S., 28 jan 2020, I : Physical Review A. 101, 1, 15 s., 012516.

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Fully numerical electronic structure calculations on diatomic molecules in weak to strong magnetic fields

Lehtola, S., Dimitrova, M. & Sundholm, D., 2020, I : Molecular Physics. 118, 2, 13 s., 1597989.

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Fully numerical Hartree-Fock and density functional calculations. I. Atoms

Lehtola, S., 5 okt 2019, I : International Journal of Quantum Chemistry. 119, 19, 30 s., 25945.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

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Fully numerical Hartree-Fock and density functional calculations. II. Diatomic molecules

Lehtola, S., 5 okt 2019, I : International Journal of Quantum Chemistry. 119, 19, 26 s., 25944.

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Intra- and intermolecular effects on the Compton profile of the ionic liquid 1,3-dimethylimidazolium chloride

Koskelo, J., Juurinen, I., Ruotsalainen, K. O., McGrath, M. J., Kuo, I-F., Lehtola, S., Galambosi, S., Hämäläinen, K., Huotari, S. & Hakala, M., 28 dec 2014, I : Journal of Chemical Physics. 141, 24, 6 s., 244505.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Microscopic structure of water at elevated pressures and temperatures

Sahle, C. J., Sternemann, C., Schmidt, C., Lehtola, S., Jahn, S., Simonelli, L., Huotari, S., Hakala, M., Pylkkänen, T., Nyrow, A., Mende, K., Tolan, M., Hämäläinen, K. & Wilke, M., 16 apr 2013, I : Proceedings of the National Academy of Sciences of the United States of America. 110, 16, s. 6301-6303 3 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Nestemäisten lineaaristen alkoholien rakenneanalyysi

Hakala, M. O. & Lehtola, S. S., 2010, I : CSC : tieteen tietotekniikan uutisia.

Forskningsoutput: TidskriftsbidragArtikelAllmänheten

Polarized Gaussian basis sets from one-electron ions

Lehtola, S., 7 apr 2020, I : Journal of Chemical Physics. 152, 13, 12 s., 134108.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Protonation Dynamics and Hydrogen Bonding in Aqueuos Sulfuric Acid

Niskanen, J., Sahle, C., Juurinen, I., Koskelo, J., Lehtola, S., Verbeni, R., Müller, H., Hakala, M. & Huotari, S., 18 aug 2015, I : Journal of Physical Chemistry B. 119, 35 , s. 11732-11739 8 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

PSI4 1.4: Open-source software for high-throughput quantum chemistry

Smith, D. G. A., Burns, L. A., Simmonett, A. C., Parrish, R. M., Schieber, M. C., Galvelis, R., Kraus, P., Kruse, H., Di Remigio, R., Alenaizan, A., James, A. M., Lehtola, S., Misiewicz, J. P., Scheurer, M., Shaw, R. A., Schriber, J. B., Xie, Y., Glick, Z. L., Sirianni, D. A., O'Brien, J. S. & 15 andra, Waldrop, J. M., Kumar, A., Hohenstein, E. G., Pritchard, B. P., Brooks, B. R., Schaefer, H. F., Sokolov, A. Y., Patkowski, K., DePrince, A. E., Bozkaya, U., King, R. A., Evangelista, F. A., Turney, J. M., Crawford, T. D. & Sherrill, C. D., 14 maj 2020, I : Journal of Chemical Physics. 152, 18, 21 s., 184108.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

PyFLOSIC: Python-based Fermi-Lowdin orbital self-interaction correction

Schwalbe, S., Fiedler, L., Kraus, J., Kortus, J., Trepte, K. & Lehtola, S., 28 aug 2020, I : Journal of Chemical Physics. 153, 8, 14 s., 084104.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Recent developments in LIBXC — A comprehensive library of functionals for density functional theory

Lehtola, S., Steigemann, C., Oliveira, M. J. T. & Marques, M. A. L., 2018, I : SoftwareX. 7, s. 1-5 5 s.

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Recent developments in the PySCF program package

Sun, Q., Zhang, X., Banerjee, S., Bao, P., Barbry, M., Blunt, N. S., Bogdanov, N. A., Booth, G. H., Chen, J., Cui, Z-H., Eriksen, J. J., Gao, Y., Guo, S., Hermann, J., Hermes, M. R., Koh, K., Koval, P., Lehtola, S., Li, Z., Liu, J. & 29 andra, Mardirossian, N., McClain, J. D., Motta, M., Mussard, B., Pham, H. Q., Pulkin, A., Purwanto, W., Robinson, P. J., Ronca, E., Sayfutyarova, E., Scheurer, M., Schurkus, H. F., Smith, J. E. T., Sun, C., Sun, S-N., Upadhyay, S., Wagner, L. K., Wang, X., White, A., Whitfield, J. D., Williamson, M. J., Wouters, S., Yang, J., Yu, J. M., Zhu, T., Berkelbach, T. C., Sharma, S., Sokolov, A. & Chan, G. K-L., 14 jul 2020, I : Journal of Chemical Physics. 153, 2, 20 s., 024109.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Stretched or noded orbital densities and self-interaction correction in density functional theory

Shahi, C., Bhattarai, P., Wagle, K., Santra, B., Schwalbe, S., Hahn, T., Kortus, J., Jackson, K. A., Peralta, J. E., Trepte, K., Lehtola, S., Nepal, N. K., Myneni, H., Neupane, B., Adhikari, S., Ruzsinszky, A., Yamamoto, Y., Baruah, T., Zope, R. R. & Perdew, J. P., 7 maj 2019, I : Journal of Chemical Physics. 150, 17, 8 s., 174102.

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Structure of Liquid Linear Alcohols

Lehtola, J., Hakala, M. & Hämäläinen, K., 23 apr 2010, I : Journal of Physical Chemistry B. 114, 19, s. 6426-6436 11 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Universal Signature of Hydrogen Bonding in the Oxygen K-Edge Spectrum of Alcohols

Pylkkänen, T., Lehtola, J., Hakala, M., Sakko, A., Monaco, G., Huotari, S. & Hämäläinen, K., 2010, I : Journal of Physical Chemistry B. 114, 41, s. 13076-13083 8 s.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review