Search results

51. Development and application of theoretical methods for description of 4f(N-1)5d electronic configuration and modelling o…

Principal investigator: dr hab. Mirosław Karbowiak

Uniwersytet Wrocławski, Wydział Chemii

Call: OPUS 4, Panel: ST4

52. Improving computational strategies based on hybrid likelihood ratio models in the analysis of the similarity of two-dime…

Principal investigator: dr Agnieszka Maria Martyna

UNIWERSYTET ŚLĄSKI, Wydział Nauk Ścisłych i Technicznych

Call: SONATA 15, Panel: ST4

53. Towards accurate prediction of spin-state energetics for transition metal complexes in quantum-chemical calculations

Principal investigator: dr hab. Mariusz Radoń

Uniwersytet Jagielloński, Wydział Chemii

Call: SONATA 13, Panel: ST4

54. High-resolution theoretical molecular specttroscopy for the ground and excited states of molecules by explicitly correla…

Principal investigator: prof. Robert Moszyński

Uniwersytet Warszawski, Wydział Chemii

Call: OPUS 13, Panel: ST4

55. Spin-orbit coupling matrix elements from the Hermitian formulation of coupled cluster response theory

Principal investigator: dr Aleksandra Maria Tucholska

Uniwersytet Warszawski, Wydział Chemii

Call: PRELUDIUM 11, Panel: ST4

56. Excited states under magnifying glass - adaptation of approaches based on density analysis for investigation of electron…

Principal investigator: dr hab. Tatiana Danuta Korona

Uniwersytet Warszawski

Call: OPUS 22, Panel: ST4

57. Solution NMR investigations of human cystatin C - structure, dynamics and protein-ligand interactions.

Principal investigator: Martyna Ewa Maszota-Zieleniak

Uniwersytet Gdański, Wydział Chemii

Call: PRELUDIUM 2, Panel: ST4

58. Density-dependent exchange-correlation functionals derived form highly accurate ab initio calculations.

Principal investigator: dr Szymon Filip Śmiga

Uniwersytet Mikołaja Kopernika, Wydział Fizyki, Astronomii i Informatyki Stosowanej

Call: PRELUDIUM 3, Panel: ST4

59. Photoredox chemistry in weakly bound molecular systems

Principal investigator: dr Mikołaj Jan Janicki

Politechnika Wrocławska

Call: SONATA 20, Panel: ST4

60. Studies of the interactions of carbon nanotubes with telomeric DNA by means of the molecular dynamics simulations

Principal investigator: prof. Tomasz Pańczyk

Instytut Katalizy i Fizykochemii Powierzchni im. Jerzego Habera PAN

Call: OPUS 14, Panel: ST4

61. Zastosowania rentgenowskiej analizy strukturalnej i metod krystalografii kwantowej w badaniach kryształów związków o pot…

Principal investigator: Monika Anna Wanat

Uniwersytet Warszawski, Wydział Chemii

Call: ETIUDA 7, Panel: ST4

62. Application of quantum crystallography methods to detect relativistic effects in crystal structures with heavy elements.

Principal investigator: Sylwia Pawlędzio

Uniwersytet Warszawski, Wydział Chemii

Call: PRELUDIUM 16, Panel: ST4

63. Beyond lithium: computational modeling of electrolytes for ion batteries

Principal investigator: dr hab. Andrzej Jerzy Eilmes

Uniwersytet Jagielloński, Wydział Chemii

Call: OPUS 11, Panel: ST4

64. Computational study of physicochemical properties of fragment bacterial ribosome and enzymes in the bounding places of l…

Principal investigator: dr Katarzyna Anna Kulczycka-Mierzejewska

Uniwersytet Warszawski, Interdyscyplinarne Centrum Modelowania Matematycznego i Komputerowego

Call: PRELUDIUM 5, Panel: ST4

65. Theoretical investigation of photochemical cobalt-carbon bond breaking in B12 cofactors.

Principal investigator: dr hab. Maria Jaworska

UNIWERSYTET ŚLĄSKI, Wydział Matematyki, Fizyki i Chemii

Call: OPUS 5, Panel: ST4

66. Properties of chromium(VI), molybdenum(VI) and tungsten(VI) monomeric oxo species on amorphous silica and Al-modified si…

Principal investigator: dr Robert Gryboś

Instytut Katalizy i Fizykochemii Powierzchni im. Jerzego Habera PAN

Call: OPUS 2, Panel: ST4

67. Computationally efficient models for screening of 5-th generation organic light-emitting molecules

Principal investigator: Daria Renata Drwal

Politechnika Łódzka

Call: PRELUDIUM 23, Panel: ST4

68. Computational insights into procathepsin maturation mediated by glycosaminoglycans.

Principal investigator: Krzysztof Kamil Bojarski

Uniwersytet Gdański, Wydział Chemii

Call: PRELUDIUM 16, Panel: ST4

69. Modeling electroluminescent materials using a new family of electronic structure methods

Principal investigator: dr Michał Andrzej Lesiuk

Uniwersytet Warszawski, Wydział Chemii

Call: SONATA 18, Panel: ST4

70. Ab initio calculations as effective tool for designing ESIPT dual emitters

Principal investigator: Anna Maria Grabarz

Politechnika Wrocławska, Wydział Chemiczny

Call: PRELUDIUM 14, Panel: ST4

71. Studies on temperature dependance of effective H and D atom sizes in crystal phase by ab initio molecular dynamics.

Principal investigator: dr Przemysław Dopieralski

Uniwersytet Wrocławski, Wydział Chemii

Call: OPUS 12, Panel: ST4

72. Relativistic effects in metallophilic and donor-acceptor interactions in the selected complexes of Cu, Ag and Au: SAPT a…

Principal investigator: Michał Jerzy Hapka

Uniwersytet Warszawski, Wydział Chemii

Call: PRELUDIUM 8, Panel: ST4

73. COGRIMEN - coarse-grained method for modeling of large biological systems in explicit environments

Principal investigator: prof. Sławomir Hubert Filipek

Uniwersytet Warszawski, Wydział Chemii

Call: OPUS 8, Panel: ST4

74. Development of new methods for quantum-chemical embedding based on reduced density matrices

Principal investigator: dr hab. Katarzyna Pernal

Politechnika Łódzka, Wydział Fizyki Technicznej, Informatyki i Matematyki Stosowanej

Call: SONATA BIS 2, Panel: ST4

75. Description of inter- and intramolecular interactions in aromatic compounds with fused rings - molecular crystals versus…

Principal investigator: dr Aneta Bożena Jezierska-Mazzarello

Uniwersytet Wrocławski, Wydział Chemii

Call: OPUS 2, Panel: ST4

76. The application of the theoretical methods in studies on enzyme CAL-B -aided hydrolysis of phosphine oxides and P-borane…

Principal investigator: Grzegorz Krasiński

Centrum Badań Molekularnych i Makromolekularnych PAN

Call: PRELUDIUM 1, Panel: ST4

77. Hypervalancy, dormant Lewis acidity and relationship between non-covalent interactions in the Group 13 organometallics (…

Principal investigator: dr Iwona Anna Justyniak

Instytut Chemii Fizycznej Polskiej Akademii Nauk

Call: OPUS 19, Panel: ST4

78. Towards the (astro)chemistry of charged policyclic aromatic hydrocarbons.

Principal investigator: dr hab. Marcin Palusiak

Uniwersytet Łódzki, Wydział Chemii

Call: OPUS 2, Panel: ST4

79. Chirality transfer in vibrational optical activity methods

Principal investigator: dr Joanna Ewa Rode

Instytut Chemii Organicznej Polska Akademia Nauk

Call: OPUS 10, Panel: ST4

80. Computationally supported, microscopic and spectroscopic studies of redox reaction mechanisms on model manganese oxide c…

Principal investigator: dr Joanna Zofia Gryboś

Uniwersytet Jagielloński, Wydział Chemii

Call: OPUS 25, Panel: ST4

81. Developing science-based read-across methods to support toxicological risk assessment of chemicals

Principal investigator: dr Agnieszka Katarzyna Gajewicz-Skrętna

Uniwersytet Gdański, Wydział Chemii

Call: SONATA 12, Panel: NZ7

82. pCCD-EFP: Route towards accurate theoretical modeling of actinides in solutions

Principal investigator: Rahul Chakraborty

Uniwersytet Mikołaja Kopernika

Call: PRELUDIUM 23, Panel: ST4

83. Quantum chemistry solutions for molecules with heavy atoms in realistic environments.

Principal investigator: dr Małgorzata Olejniczak

Uniwersytet Warszawski, Centrum Nowych Technologii Uniwersytetu Warszawskiego

Call: SONATA 12, Panel: ST4

84. Rational design of molecular nanomagnets: synthesis, characterization, theoretical description and computational modelin…

Principal investigator: prof. Czesław Zygmunt Rudowicz

Uniwersytet im. Adama Mickiewicza w Poznaniu, Wydział Chemii

Call: OPUS 11, Panel: ST4

85. INTERACTIONS OF MOLECULES WITH UNPAIRED ELECTRONS, STRETCHED BONDS AND IN EXCITED STATES - EXTENSIONS OF OPEN-SHELL SYMM…

Principal investigator: dr hab. Piotr Szymon Żuchowski

Uniwersytet Mikołaja Kopernika, Wydział Fizyki, Astronomii i Informatyki Stosowanej

Call: OPUS 10, Panel: ST4

86. Precise quantum chemistry calculations and dynamics of ultracold molecules

Principal investigator: dr Dariusz Kędziera

Uniwersytet Mikołaja Kopernika, Wydział Chemii

Call: OPUS 4, Panel: ST4

87. From Schiff bases towards new molecular photoswitches

Principal investigator: Joanna Jankowska

Uniwersytet Warszawski, Wydział Chemii

Call: PRELUDIUM 3, Panel: ST4

88. Modeling of catalytic activity of biological nanostructures - nonheme iron dioxygenases

Principal investigator: dr Anna Magdalena Wójcik

Instytut Katalizy i Fizykochemii Powierzchni im. Jerzego Habera PAN

Call: PRELUDIUM 1, Panel: ST4

89. Development of a new class of hybrid functionals within density functional theory.

Principal investigator: dr Szymon Filip Śmiga

Uniwersytet Mikołaja Kopernika, Wydział Fizyki, Astronomii i Informatyki Stosowanej

Call: OPUS 19, Panel: ST4

90. A new generation of hierarchical Y and omega zeolite catalysts: advanced IR and NMR studies and molecular modeling

Principal investigator: prof. Ewa Brocławik

Instytut Katalizy i Fizykochemii Powierzchni im. Jerzego Habera PAN

Call: OPUS 9, Panel: ST5

91. 2-Oxoglutarate dependent oxygenases in the biosynthesis of pharmacologically active alkaloids - structure, catalytic mec…

Principal investigator: prof. Tomasz Maciej Borowski

Instytut Katalizy i Fizykochemii Powierzchni im. Jerzego Habera PAN

Call: SONATA BIS 4, Panel: NZ1

92. COGRIMEN 2.0 - a toolkit for coarse-grained and all-atom modeling of biomolecules in implicit environments

Principal investigator: prof. Sławomir Hubert Filipek

Uniwersytet Warszawski

Call: OPUS 29, Panel: ST4

93. Investigation of magnetic relaxations induced by spin-phonon coupling in single-molecule magnets embedded in coordinatio…

Principal investigator: Mikołaj Tadeusz Żychowicz

Uniwersytet Jagielloński, Wydział Chemii

Call: PRELUDIUM 20, Panel: ST4

94. Design of hybrid methods of structure modification and innovative protective layers manufacturing ensuring chemical stab…

Principal investigator: dr hab. Andrzej Koleżyński

Akademia Górniczo-Hutnicza im. Stanisława Staszica w Krakowie, Wydział Inżynierii Materiałowej i Ceramiki

Call: OPUS 11, Panel: ST8

95. Symmetry-adapted perturbation theory for excited-state complexes

Principal investigator: dr Michał Jerzy Hapka

Uniwersytet Warszawski, Wydział Chemii

Call: SONATA 17, Panel: ST4

96. Theoretical studies of biotransformation mechanism of platinum (II) cytostatic complexes

Principal investigator: prof. Szczepan Roszak

Politechnika Wrocławska, Wydział Chemiczny

Call: OPUS 5, Panel: ST4

97. Ab Initio Exploration of Electronic Dynamics Under Fast Ion Irradiation

Principal investigator: dr hab. Michał Andrzej Lesiuk

Uniwersytet Warszawski

Call: SONATA BIS 14, Panel: ST4

98. An integrated approach to the prediction of the structures of proteins and protein complexes with the use of the coarse-…

Principal investigator: prof. Józef Adam Liwo

Uniwersytet Gdański, Wydział Chemii

Call: HARMONIA 5, Panel: ST4

99. Triplet harvesting in the blink of an eye: Hidden luminescence mechanisms beyond spin-orbit coupling in iridium(III) com…

Principal investigator: dr Piotr Henryk Pander

Politechnika Śląska, Wydział Chemiczny

Call: OPUS 23, Panel: ST4

100. Rational Design of Bio-Organic Systems for Biomimetic Applications

Principal investigator: dr hab. Silvio Osella

Uniwersytet Warszawski, Centrum Nowych Technologii Uniwersytetu Warszawskiego

Call: SONATA 14, Panel: ST4

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