W niniejszej pracy przy wykorzystaniu metody podziału energii oddziaływania (ETS-NOCV) oraz zredukowanego gradientu gęstości elektronowej (NCI) dokonano analizy oddziaływań w dwóch cząsteczkach LiN(CH3)2BH3 oraz KN(CH3)2BH3. Uzyskane wyniki pokazały, że dominujące przyczynki do różnicowej gęstości opisują oddziaływania agostyczne typu Li+∙∙∙∙H-B i K+∙∙∙∙H-B. Dodatkowymi czynnikami wiążącymi są: homopolarne oddziaływania dwuwodorowe typu B-H∙∙∙∙H-B, C-H∙∙∙∙H-C, międzymetalicze Li∙∙∙∙Li oraz K∙∙∙∙K, a także słabsze agostyczne C-H∙∙∙∙K. ETS-NOCV pozwoliło stwierdzić, że poza wymienionymi oddziaływaniami, istotnymi przyczynkami stabilizującymi są czynniki elektrostatyczne oraz dyspersyjne.In this work, the interactions determining the stabilit...
1,3,5-Trinitrobenzene and 1,3,5-triethynylbenzene cocrystallise to form a solid state structure in w...
Experimental charge density analysis has been carried out by using low-temperature X-ray diffraction...
This article briefly summarizes the research activities in the field of hydrogen storage in sorbent ...
In the present work, an in-depth, qualitative and quantitative description of non-covalent interacti...
This thesis deals with first-principles calculations based on density functional theory to investiga...
The main objective of the present thesis was to gain more insight into the nature of H–H separations...
La compréhension et le contrôle des interactions intermoléculaires est d'une importance fondamentale...
As part of an extended fundamental study on the interaction of molecular hydrogen with the surfaces ...
We have performed first-principles DFT calculations to explore the possibility of using a metal-func...
In order for hydrogen gas to be used as a fuel, it must be stored in sufficient quantity on board th...
The Li–N–H system (lithium compounds with nitrogen and/or hydrogen based anions) is a promising fami...
The intermolecular interactions that govern the stability of the L-cystine crystal were studied. Thi...
The exponential increase in the demands of world’s energy and the devastating effects of current fos...
Calculations using the SIESTA code have been performed to study the location of one and two hydrogen...
Understanding and control of intermolecular interactions play a crucial role in molecular recognitio...
1,3,5-Trinitrobenzene and 1,3,5-triethynylbenzene cocrystallise to form a solid state structure in w...
Experimental charge density analysis has been carried out by using low-temperature X-ray diffraction...
This article briefly summarizes the research activities in the field of hydrogen storage in sorbent ...
In the present work, an in-depth, qualitative and quantitative description of non-covalent interacti...
This thesis deals with first-principles calculations based on density functional theory to investiga...
The main objective of the present thesis was to gain more insight into the nature of H–H separations...
La compréhension et le contrôle des interactions intermoléculaires est d'une importance fondamentale...
As part of an extended fundamental study on the interaction of molecular hydrogen with the surfaces ...
We have performed first-principles DFT calculations to explore the possibility of using a metal-func...
In order for hydrogen gas to be used as a fuel, it must be stored in sufficient quantity on board th...
The Li–N–H system (lithium compounds with nitrogen and/or hydrogen based anions) is a promising fami...
The intermolecular interactions that govern the stability of the L-cystine crystal were studied. Thi...
The exponential increase in the demands of world’s energy and the devastating effects of current fos...
Calculations using the SIESTA code have been performed to study the location of one and two hydrogen...
Understanding and control of intermolecular interactions play a crucial role in molecular recognitio...
1,3,5-Trinitrobenzene and 1,3,5-triethynylbenzene cocrystallise to form a solid state structure in w...
Experimental charge density analysis has been carried out by using low-temperature X-ray diffraction...
This article briefly summarizes the research activities in the field of hydrogen storage in sorbent ...