Search Results - "Widmark, Olof"

A Quantum Chemical Study of the Quintuple Bond between Two Chromium Centers in [PhCrCrPh]: trans-Bent versus Linear Geometry by Brynda, Marcin, Gagliardi, Laura, Widmark, Per-Olof, Power, Philip P., Roos, Björn O.

“…High five: Multiconfigurational quantum chemical methods show that a quintuple bond is present between the two CrI units in the model complex [PhCrCrPh]. The…”
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New Relativistic ANO Basis Sets for Transition Metal Atoms by Roos, Björn O, Lindh, Roland, Malmqvist, Per-Åke, Veryazov, Valera, Widmark, Per-Olof

“…New basis sets of the atomic natural orbital (ANO) type have been developed for the first, second, and third row transition metal atoms. The ANOs have been…”
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Uncontracted basis sets for ab initio calculations of muonic atoms and molecules by Ugandi, Mihkel, Fdez. Galván, Ignacio, Widmark, Per‐Olof, Lindh, Roland

“…In this work, we investigated muonic atoms and molecules from a quantum chemist's viewpoint by incorporating muons in the CASSCF model. With the aim of…”
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MOLCAS: a program package for computational chemistry by Karlström, Gunnar, Lindh, Roland, Malmqvist, Per-Åke, Roos, Björn O, Ryde, Ulf, Veryazov, Valera, Widmark, Per-Olof, Cossi, Maurizio, Schimmelpfennig, Bernd, Neogrady, Pavel, Seijo, Luis

“…The program system MOLCAS is a package for calculations of electronic and structural properties of molecular systems in gas, liquid, or solid phase. It…”
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2MOLCAS as a development platform for quantum chemistry software by Veryazov, Valera, Widmark, Per-Olof, Serrano-Andrés, Luis, Lindh, Roland, Roos, Björn O.

“…This work presents the quantum chemistry package MOLCAS, with emphasis on its usefulness as a platform for developing new quantum chemical codes, and the…”
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Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers by Roos, Björn O., Veryazov, Valera, Widmark, Per-Olof

“…New basis sets of the atomic natural orbital (ANO) type have been developed for the atoms Li-Fr and Be-Ra. The ANOs have been obtained from the average density…”
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New relativistic ANO basis sets for actinide atoms by Roos, Björn O., Lindh, Roland, Malmqvist, Per-Åke, Veryazov, Valera, Widmark, Per-Olof

“…New basis sets of the atomic natural orbital (ANO) type have been developed for the actinide atoms Ac–Cm. The ANOs have been obtained from the average density…”
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Biologic Evaluation of a Heterodimeric HER2-Albumin Targeted Affibody Molecule Produced by Chemo-Enzymatic Peptide Synthesis by Liu, Yongsheng, Güler, Rezan, Liao, Yunqi, Vorobyeva, Anzhelika, Widmark, Olof, Meuleman, Theodorus J, Koijen, Anna, van den Bos, Leendert J, Naasz, Robert, Bodenko, Vitalina, Orlova, Anna, Ekblad, Caroline, Tolmachev, Vladimir, Frejd, Fredrik Y

“…Targeted molecular radiation therapy is a promising emerging treatment modality in oncology, and peptide synthesis may shorten the time to reach the clinical…”
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In Vivo Imaging of the Programmed Death Ligand 1 by 18F PET by González Trotter, Dinko E, Meng, Xiangjun, McQuade, Paul, Rubins, Daniel, Klimas, Michael, Zeng, Zhizhen, Connolly, Brett M, Miller, Patricia J, O'Malley, Stacey S, Lin, Shu-An, Getty, Krista L, Fayadat-Dilman, Laurence, Liang, Linda, Wahlberg, Elisabet, Widmark, Olof, Ekblad, Caroline, Frejd, Fredrik Y, Hostetler, Eric D, Evelhoch, Jeffrey L

“…Programmed death ligand 1 (PD-L1) is an immune regulatory ligand that binds to the T-cell immune check point programmed death 1. Tumor expression of PD-L1 is…”
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The ANO‑R Basis Set by Zobel, J. Patrick, Widmark, Per-Olof, Veryazov, Valera

“…In this work, the new ANO-R basis set for all elements of the first six periods is introduced. The ANO-R basis set is an all-electron basis set that was…”
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New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3 by Roos, Björn O, Lindh, Roland, Malmqvist, Per-Åke, Veryazov, Valera, Widmark, Per-Olof, Borin, Antonio Carlos

“…New basis sets of the atomic natural orbital (ANO) type have been developed for the lanthanide atoms La−Lu. The ANOs have been obtained from the average…”
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Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis Set by Roos, Björn O, Lindh, Roland, Malmqvist, Per-Åke, Veryazov, Valera, Widmark, Per-Olof

“…New basis sets of the atomic natural orbital (ANO) type have been developed for the main group and rare gas atoms. The ANO's have been obtained from the…”
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In Vivo Imaging of the Programmed Death Ligand 1 by F-18 PET by Trotter, Dinko E. Gonzalez, Meng, Xiangjun, McQuade, Paul, Rubins, Daniel, Klimas, Michael, Zeng, Zhizhen, Connolly, Brett M., Miller, Patricia J., O'Malley, Stacey S., Lin, Shu-An, Getty, Krista L., Fayadat-Dilman, Laurence, Liang, Linda, Wahlberg, Elisabet, Widmark, Olof, Ekblad, Caroline, Frejd, Fredrik Y., Hostetler, Eric D., Evelhoch, Jeffrey L.

“…Programmed death ligand 1 (PD-L1) is an immune regulatory ligand that binds to the T-cell immune check point programmed death 1. Tumor expression of PD-L1 is…”
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A Quantum Chemical Study of the Quintuple Bond between Two Chromium Centers in [PhCrCrPh]: trans-Bent versus Linear Geometry by Brynda, Marcin, Gagliardi, Laura, Widmark, Per-Olof, Power, Philip P., Roos, Björn O.

“…Hoch fünf: Quantenchemische Multikonfigurationsmethoden ergaben, dass zwischen den beiden CrI‐Einheiten im Modellkomplex [PhCrCrPh] eine Fünffachbindung…”
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Evaluation of Maleimide Derivative of DOTA for Site-Specific Labeling of Recombinant Affibody Molecules by Ahlgren, Sara, Orlova, Anna, Rosik, Daniel, Sandström, Mattias, Sjöberg, Anna, Baastrup, Barbro, Widmark, Olof, Fant, Gunilla, Feldwisch, Joachim, Tolmachev, Vladimir

“…Affibody molecules are a new class of small (7 kDa) scaffold affinity proteins, which demonstrate promising properties as agents for in vivo radionuclide…”
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In Vivo Imaging of the Programmed Death Ligand 1 by ^sup 18^F PET by Trotter, Dinko E González, Meng, Xiangjun, McQuade, Paul, Rubins, Daniel, Klimas, Michael, Zeng, Zhizhen, Connolly, Brett M, Miller, Patricia J, O’Malley, Stacey S, Lin, Shu-An, Getty, Krista L, Fayadat-Dilman, Laurence, Liang, Linda, Wahlberg, Elisabet, Widmark, Olof, Ekblad, Caroline, Frejd, Fredrik Y, Hostetler, Eric D, Evelhoch, Jeffrey L

“…Programmed death ligand 1 (PD-L1) is an immune regulatory ligand that binds to the T-cell immune check point programmed death 1. Tumor expression of PD-L1 is…”
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Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions: IV. Medium size basis sets for the atoms H-Kr by Pierloot, Kristine, Dumez, Birgit, Widmark, Per-Olof, Roos, Bj rn O.

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In Vivo Imaging of the Programmed Death Ligand 1 by 18 F PET by González Trotter, Dinko E, Meng, Xiangjun, McQuade, Paul, Rubins, Daniel, Klimas, Michael, Zeng, Zhizhen, Connolly, Brett M, Miller, Patricia J, O'Malley, Stacey S, Lin, Shu-An, Getty, Krista L, Fayadat-Dilman, Laurence, Liang, Linda, Wahlberg, Elisabet, Widmark, Olof, Ekblad, Caroline, Frejd, Fredrik Y, Hostetler, Eric D, Evelhoch, Jeffrey L

“…Programmed death ligand 1 (PD-L1) is an immune regulatory ligand that binds to the T-cell immune check point programmed death 1. Tumor expression of PD-L1 is…”
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The ammonia dimer equilibrium dissociation energy: convergence to the basis set limit at the correlated level by STÅLRING, JONNA, SCHÜTZ, MARTIN, LINDH, ROLAND, KARLSTRÖM, GUNNAR, WIDMARK, PER-OLOF

“…The low-energy region of the intermolecular potential energy hypersurface (PES) of the ammonia dimer was studied at the level of second-order Moller-Plesset…”
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Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions: III. First row transition metal atoms by Pou-Amérigo, Rosendo, Merchán, Manuela, Nebot-Gil, Ignacio, Widmark, Per-Olof, Roos, Björn O.

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