Projects search

• Keywords: metody obliczeniowe w chemii ×

Change search criteria ↓

Search results

335 projects found matching your search criteria:

151. 151. Spectroscopic exploration of conformationally variable metal-bound peptide monolayers: towards novel versatile optical n…

     Principal investigator: dr Agata Królikowska

     Uniwersytet Warszawski, Wydział Chemii

     Call: OPUS 15, Panel: ST4

152. 152. Towards better understanding of NIR spectra

     Principal investigator: prof. Mirosław Antoni Czarnecki

     Uniwersytet Wrocławski, Wydział Chemii

     Call: OPUS 14, Panel: ST4

153. 153. Electroprotic and redox activation mechanisms of precursors of reactive oxygen species on inorganic mimetics of catalase…

     Principal investigator: dr hab. Piotr Pietrzyk

     Uniwersytet Jagielloński, Wydział Chemii

     Call: SONATA BIS 7, Panel: ST4

154. 154. Application of ultrathin free-standing supports in chemical analysis of ultrathin organic layers.

     Principal investigator: dr Mikołaj Gołuński

     Uniwersytet Jagielloński, Wydział Fizyki, Astronomii i Informatyki Stosowanej

     Call: PRELUDIUM 12, Panel: ST4

155. 155. Spectroscopic studies of hydrogen-bonded systems

     Principal investigator: prof. Marek Janusz Wójcik

     Uniwersytet Jagielloński, Wydział Chemii

     Call: OPUS 11, Panel: ST4

156. 156. Iron-sulfur clusters as natural switches: consequences of the unique iron atom coordination at a molecular level

     Principal investigator: dr Adam Maciej Kubas

     Instytut Chemii Fizycznej Polskiej Akademii Nauk

     Call: SONATA 9, Panel: ST4

157. 157. Badania struktury i dynamiki procyjanidyn pochodzenia naturalnego z wykorzystaniem krystalografii NMR

     Principal investigator: dr Marta Katarzyna Dudek

     Centrum Badań Molekularnych i Makromolekularnych PAN

     Call: FUGA 4, Panel: ST4

158. 158. Relativistic effects in theoretical studies of NMR parameters

     Principal investigator: dr hab. Magdalena Pecul-Kudelska

     Uniwersytet Warszawski, Wydział Chemii

     Call: OPUS 8, Panel: ST4

159. 159. Spectroscopic and theoretical studies of azoles - structural, photpchemical and photophysical aspect

     Principal investigator: dr Magdalena Pagacz-Kostrzewa

     Uniwersytet Wrocławski, Wydział Chemii

     Call: SONATA 7, Panel: ST4

160. 160. Binding and activation of small molecules containing nitrogen by zeolites- spectroscopic and molecular modelling study

     Principal investigator: dr Katarzyna Anna Podolska-Serafin

     Uniwersytet Jagielloński, Wydział Chemii

     Call: SONATA 6, Panel: ST4

161. 161. Kerr response: experiment and molecular dynamics simulations on GPU with polarizable force field and explicit laser puls…

     Principal investigator: dr Kamil Dawid Polok

     Uniwersytet Warszawski, Wydział Chemii

     Call: PRELUDIUM 5, Panel: ST4

162. 162. The structural studies of the selected organic compounds with the use of ion mobility - mass spectrometry method.

     Principal investigator: dr Anna Maria Troć

     Instytut Chemii Organicznej Polska Akademia Nauk

     Call: PRELUDIUM 4, Panel: ST4

163. 163. Probing molecular recognition by mass spectrometry. A case study: Examination of properties of non-covalent complexes of…

     Principal investigator: dr Magdalena Zimnicka

     Instytut Chemii Organicznej Polska Akademia Nauk

     Call: SONATA 2, Panel: ST4

164. 164. Application of modern NMR technics in structural studies of supramolecular and coordinate compounds.

     Principal investigator: Piotr Tomasz Paluch

     Centrum Badań Molekularnych i Makromolekularnych PAN

     Call: PRELUDIUM 2, Panel: ST4

165. 165. Conformational studies of selected neurohypophyseal hormone analogues in a membrane-mimicking environment

     Principal investigator: dr Emilia Agnieszka Lubecka

     Uniwersytet Gdański, Wydział Chemii

     Call: PRELUDIUM 1, Panel: ST4

166. 166. Studies of structure and photophysical properties of aromatic acetylene and diacetylene derivatives

     Principal investigator: prof. Wiesław Wiczk

     Uniwersytet Gdański, Wydział Chemii

     Call: OPUS 1, Panel: ST4

167. 167. Theoretical simulation of NMR parameters of heavy metals as a tool for structural research

     Principal investigator: dr hab. Magdalena Pecul-Kudelska

     Uniwersytet Warszawski, Wydział Chemii

     Call: OPUS 1, Panel: ST4

168. 168. Correlation between experimental and theoretical NMR shielding parameters for order and disorder molecular crystals of s…

     Principal investigator: Tomasz Pawlak

     Centrum Badań Molekularnych i Makromolekularnych PAN

     Call: PRELUDIUM 1, Panel: ST4

169. 169. Dynamic Quantum Crystallography for accurate structures, entropies and other thermodynamic properties for molecular crys…

     Principal investigator: dr Anna Agnieszka Hoser

     Uniwersytet Warszawski, Wydział Chemii

     Call: SONATA 17, Panel: ST4

170. 170. How lipids modulate association and localization of proteins in lipid membranes - studies by means of molecular simulati…

     Principal investigator: Paweł Chodnicki

     Politechnika Gdańska

     Call: PRELUDIUM 20, Panel: ST4

171. 171. Computational study of protein folding and dimerization on the ribosome

     Principal investigator: prof. Mai Suan Li

     Instytut Fizyki PAN

     Call: OPUS 18, Panel: ST4

172. 172. Unravelling the nature of the interactions between dumped chemical warfare agents and water in the Baltic Sea by means o…

     Principal investigator: dr hab. Paweł Rodziewicz

     Uniwersytet Jana Kochanowskiego w Kielcach, Wydział Nauk Ścisłych i Przyrodniczych

     Call: OPUS 13, Panel: ST4

173. 173. Physical interpretation of the substituent effects on adenine and its intermolecular interactions

     Principal investigator: dr hab. Halina Szatyłowicz

     Politechnika Warszawska, Wydział Chemiczny

     Call: OPUS 12, Panel: ST4

174. 174. Towards an efficient design of biosensors: an investigation of the interplay between light harvesting proteins and graph…

     Principal investigator: Silvio Osella

     Uniwersytet Warszawski, Centrum Nowych Technologii Uniwersytetu Warszawskiego

     Call: POLONEZ 1, Panel: ST4

175. 175. Structural changes of the alveolar membrane induced by lipid peroxidation and atmospheric pollutants: theoretical and ex…

     Principal investigator: prof. Jacek Grzegorz Korchowiec

     Uniwersytet Jagielloński, Wydział Chemii

     Call: OPUS 7, Panel: ST4

176. 176. Towards physical interpretation of the substituent effect

     Principal investigator: dr hab. Halina Szatyłowicz

     Politechnika Warszawska, Wydział Chemiczny

     Call: OPUS 6, Panel: ST4

177. 177. Modelling electron density changes due to noncovalent interactions using symmetry-adapted perturbation theory

     Principal investigator: Bartosz Tyrcha

     Uniwersytet Mikołaja Kopernika

     Call: PRELUDIUM 24, Panel: ST4

178. 178. Electron Correlation Without Compromise: Advancing Many-Body Symmetry Adapted Perturbation Theory

     Principal investigator: Dominik Sebastian Cieśliński

     Uniwersytet Warszawski

     Call: PRELUDIUM 24, Panel: ST4

179. 179. Establishing a benchmarking platform for AI/ML predictive models for bioactivity and toxicity in agrochemistry.

     Principal investigator: dr hab. Paweł Aleksander Siedlecki

     Instytut Biochemii i Biofizyki PAN

     Call: OPUS 29, Panel: ST4

180. 180. Incorporating Temperature Dependence of Side-Chain Interaction Potential into UNRES Force Field

     Principal investigator: Mateusz Leśniewski

     Uniwersytet Gdański

     Call: PRELUDIUM 24, Panel: ST4

181. 181. Nonlinear optical properties of molecules - new aspects

     Principal investigator: dr hab. Robert Zaleśny

     Politechnika Wrocławska

     Call: OPUS 28, Panel: ST4

182. 182. Green-infinity: Multi-Mix-MOFs born from PET to production solar flues

     Principal investigator: Mateusz Adam Baluk

     Uniwersytet Gdański

     Call: OPUS 28, Panel: ST4

183. 183. Insight into the function of post-translational modifications of proteins via large-size scale and long-scale molecular …

     Principal investigator: dr Agnieszka Gabriela Lipska

     Politechnika Gdańska

     Call: SONATA 19, Panel: ST4

184. 184. Decrypting the "sulfation code" of glycosaminoglycans for understanding their function in the extracellular matrix

     Principal investigator: dr hab. Sergey Samsonov

     Uniwersytet Gdański, Wydział Chemii

     Call: OPUS 25, Panel: ST4

185. 185. Towards understanding of polymorphism and crystallization pathways of organic molecular crystals

     Principal investigator: dr hab. Marta Katarzyna Dudek

     Centrum Badań Molekularnych i Makromolekularnych PAN

     Call: SONATA BIS 12, Panel: ST4

186. 186. Computational deciphering of pro-ferroptotic cell death protein machinery as a fundamental step in the search for therap…

     Principal investigator: dr hab. Karolina Anna Mikulska-Rumińska

     Uniwersytet Mikołaja Kopernika, Wydział Fizyki, Astronomii i Informatyki Stosowanej

     Call: SONATA BIS 12, Panel: ST4

187. 187. MEDUSA - therModynamic anomaliEs in liquiDs Using computer SimulAtions

     Principal investigator: Bernadeta Maria Jasiok

     UNIWERSYTET ŚLĄSKI, Wydział Nauk Ścisłych i Technicznych

     Call: PRELUDIUM 21, Panel: ST4

188. 188. Bis-carbene ruthenium complexes as specialized olefin metathesis catalysts

     Principal investigator: prof. Bartosz Trzaskowski

     Uniwersytet Warszawski, Centrum Nowych Technologii Uniwersytetu Warszawskiego

     Call: OPUS 22, Panel: ST4

189. 189. Artificial Intelligence meets Asymmetric Catalysis: a new pathway for catalyst optimization and discovery

     Principal investigator: prof. Jacek Jan Młynarski

     Instytut Chemii Organicznej Polska Akademia Nauk

     Call: OPUS 21, Panel: ST4

190. 190. Self-assembly of patchy nanoparticles under confinement

     Principal investigator: dr Łukasz Piotr Baran

     Uniwersytet Marii Curie-Skłodowskiej w Lublinie, Wydział Chemii

     Call: PRELUDIUM 20, Panel: ST4

191. 191. Assessing protein-ligand complexes with ML/DL models trained on molecular dynamics-based descriptors.

     Principal investigator: dr hab. Paweł Aleksander Siedlecki

     Instytut Biochemii i Biofizyki PAN

     Call: OPUS 20, Panel: ST4

192. 192. Design of Functional Organic Memristors (DOOM)

     Principal investigator: dr hab. Cina Foroutannejad

     Instytut Chemii Organicznej Polska Akademia Nauk

     Call: OPUS 20, Panel: ST4

193. 193. Combined experimental and theoretical studies of the catalytic activity of RPE65 enzyme using biomimetic active centre m…

     Principal investigator: dr hab. Adam Maciej Kubas

     Instytut Chemii Fizycznej Polskiej Akademii Nauk

     Call: OPUS 20, Panel: ST4

194. 194. Design of high selective and safe juvenile hormone epoxide hydrolases inhibitors targeting selected pests based on the c…

     Principal investigator: dr hab. Artur Wiktor Góra

     Politechnika Śląska, Centrum Biotechnologii

     Call: OPUS 20, Panel: ST4

195. 195. Low-Dimensional Nano-Architectures for Light Emission and Light-to-Electricity Conversion

     Principal investigator: dr hab. Silvio Osella

     Uniwersytet Warszawski, Centrum Nowych Technologii Uniwersytetu Warszawskiego

     Call: OPUS 20 (LAP), Panel: ST4

196. 196. Computational studies of the disulfide-bond role in proteins.

     Principal investigator: dr Paweł Krupa

     Instytut Fizyki PAN

     Call: SONATA 15, Panel: ST4

197. 197. Coarse-grained modeling of carbohydrates

     Principal investigator: dr hab. Wojciech Sylwester Płaziński

     Instytut Katalizy i Fizykochemii Powierzchni im. Jerzego Habera PAN

     Call: OPUS 18, Panel: ST4

198. 198. Molecular mechanisms, signal transduction and inhibition of PEBP1-15LOX protein complex triggering the ferroptotic cell …

     Principal investigator: dr hab. Karolina Anna Mikulska-Rumińska

     Uniwersytet Mikołaja Kopernika, Wydział Fizyki, Astronomii i Informatyki Stosowanej

     Call: SONATA 15, Panel: ST4

199. 199. Interactions and collisions in ultracold mixtures of highly magnetic lanthanide atoms with open-shell atoms and ions

     Principal investigator: Klaudia Kinga Zaremba-Kopczyk

     Uniwersytet Warszawski, Wydział Fizyki

     Call: PRELUDIUM 18, Panel: ST4

200. 200. New extensions and applications of symmetry adapted perturbation theory

     Principal investigator: dr hab. Piotr Szymon Żuchowski

     Uniwersytet Mikołaja Kopernika, Wydział Fizyki, Astronomii i Informatyki Stosowanej

     Call: SONATA BIS 9, Panel: ST4