Zobrazeno 1 - 10
of 215
pro vyhledávání: '"Alfred Karpfen"'
Autor:
Bodee Nutho, Wasinee Khuntawee, Chompoonut Rungnim, Piamsook Pongsawasdi, Peter Wolschann, Alfred Karpfen, Nawee Kungwan, Thanyada Rungrotmongkol
Publikováno v:
Beilstein Journal of Organic Chemistry, Vol 10, Iss 1, Pp 2789-2799 (2014)
In the present study, our aim is to investigate the preferential binding mode and encapsulation of the flavonoid fisetin in the nano-pore of β-cyclodextrin (β-CD) at the molecular level using various theoretical approaches: molecular docking, molec
Externí odkaz:
https://doaj.org/article/471870d075734888b5e4a3690a1ea253
Autor:
Alfred Karpfen
Publikováno v:
Computational and Theoretical Chemistry. 1160:1-13
The potential energy surfaces of the complexes of propynal, (propiolaldehyde, propargyl aldehyde, HCCCOH), with a series of small molecules (HNO, HF, HCl, H2O, CH3OH, and NH3) have been investigated theoretically at the MP2 and CCSD(T) levels using s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::36d71d1baf5aabd84cbdfa7f6c9b755f
https://doi.org/10.1016/j.comptc.2019.05.010
https://doi.org/10.1016/j.comptc.2019.05.010
Autor:
Alfred Karpfen
Publikováno v:
Computational and Theoretical Chemistry. 1120:34-45
The potential energy surfaces of the complexes of cyanoformaldehyde, (formyl cyanide, HCOCN), with HNO, HF, HCl, H 2 O, and CH 3 OH have been investigated theoretically at the MP2 and CCSD(T) levels using several extended basis sets. Twenty-two low-l
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3fd31692b72f820587826e3cc5dd4b13
https://doi.org/10.1016/j.comptc.2017.09.022
https://doi.org/10.1016/j.comptc.2017.09.022
Autor:
Alfred Karpfen
Publikováno v:
Computational and Theoretical Chemistry. 1108:10-17
The potential energy surface of the dimer formed between formaldehyde and nitrosyl hydride has been investigated theoretically at the MP2 and CCSD(T) levels using several extended basis sets. Six low-lying minima, all with Cs symmetry, were detected.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7c266d7c7846d0423622da6e57ed2f64
https://doi.org/10.1016/j.comptc.2017.02.031
https://doi.org/10.1016/j.comptc.2017.02.031
Autor:
Alfred Karpfen
Publikováno v:
Computational and Theoretical Chemistry. 1061:60-71
The potential energy surfaces of the six dimers formed between trans- glyoxal, trans- acrolein, and formaldehyde were investigated theoretically at the MP2/aug-cc-pVTZ and CCSD(T)/aug-cc-pVTZ levels. All in all thirty-five low-lying stationary points
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dea4225263d6e299da041e1409a2fe3b
https://doi.org/10.1016/j.comptc.2015.03.001
https://doi.org/10.1016/j.comptc.2015.03.001
Autor:
Alfred Karpfen, Wasinee Khuntawee, Peter Wolschann, Chompoonut Rungnim, Piamsook Pongsawasdi, Nawee Kungwan, Bodee Nutho, Thanyada Rungrotmongkol
Publikováno v:
Beilstein Journal of Organic Chemistry, Vol 10, Iss 1, Pp 2789-2799 (2014)
Beilstein Journal of Organic Chemistry
Beilstein Journal of Organic Chemistry
In the present study, our aim is to investigate the preferential binding mode and encapsulation of the flavonoid fisetin in the nano-pore of β-cyclodextrin (β-CD) at the molecular level using various theoretical approaches: molecular docking, molec
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0bf7eefde56a463a9e6f7a13bb1fd5f7
https://doaj.org/article/471870d075734888b5e4a3690a1ea253
https://doaj.org/article/471870d075734888b5e4a3690a1ea253
Autor:
Somsak Pianwanit, Nattakarn Uttamapinant, Alfred Karpfen, Patcharawee Jantimapornkij, Piebprom Jundee
Publikováno v:
Computational and Theoretical Chemistry. 999:231-238
Hydrogen-bonded complexes of acetylene and benzene with a series of triatomic molecules (HOF, HCN, HNC, HNO, HNS, and HSN), with trihalomethanes HCX3, (X = F, Cl, and Br) and with acetylene are investigated at MP2/6-311++G(2d,2p) and MP2/aug-cc-pVTZ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bb8765446ed179b02e3c75fcecd48514
https://doi.org/10.1016/j.comptc.2012.09.005
https://doi.org/10.1016/j.comptc.2012.09.005
Publikováno v:
Monatshefte für Chemie - Chemical Monthly. 142:961-971
The interactions between ligands and the surrounding binding site depend on the different contributions of individual amino acids. The determination of these particular interaction energies is sensitive to the model used, i.e., which part of the amin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::54e0dccbdfe4b220e0c16be0c26aeedb
https://doi.org/10.1007/s00706-011-0497-3
https://doi.org/10.1007/s00706-011-0497-3
Autor:
Alfred Karpfen, Eugene S. Kryachko
Publikováno v:
Chemical Physics Letters. 489:39-43
The structures and the vibrational spectra of the hydrogen-bonded complexes: glyoxal-H2O, glyoxal-HF, acrolein-H2O, and acrolein-HF, are investigated within the MP2/aug-cc-pVTZ computational approach. It is demonstrated that the calculated blue shift
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::24e3ca4cc055f364bdd0f31c93521fc2
https://doi.org/10.1016/j.cplett.2010.02.054
https://doi.org/10.1016/j.cplett.2010.02.054
On the Intramolecular Origin of the Blue Shift of A−H Stretching Frequencies: Triatomic Hydrides HAX
Autor:
Eugene S. Kryachko, Alfred Karpfen
Publikováno v:
The Journal of Physical Chemistry A. 113:5217-5223
A series of intermolecular complexes formed between the triatomic hydrides HAX and various interaction partners are investigated computationally aiming (1) to demonstrate that either an appearance or nonappearance of a blue shift of the A-H stretchin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e179b8e0934150c2f05cd95ce416fdcf
https://doi.org/10.1021/jp9005923
https://doi.org/10.1021/jp9005923