Conical intersections involving the dissociative1πσ* state in 9H-adenine: a quantum chemical ab initio study

2007 ◽  
Vol 9 (17) ◽  
pp. 2075-2084 ◽  
Author(s):  
Wilfredo Credo Chung ◽  
Zhenggang Lan ◽  
Yukiyoshi Ohtsuki ◽  
Noriyuki Shimakura ◽  
Wolfgang Domcke ◽  
...  
Keyword(s):  
Ab Initio ◽  
Quantum Chemical ◽  
Ab Initio Study ◽  
Conical Intersections

A quantum chemical ab initio study of the polymerization to polyhydridophosphazenes

2006 ◽  
Vol 325 (2-3) ◽  
pp. 291-298 ◽  
Author(s):  
Rebecca Fondermann ◽  
Michael Dolg ◽  
Michael Raab ◽  
Edgar Niecke
Keyword(s):  
Ab Initio ◽  
Quantum Chemical ◽  
Ab Initio Study

Mutagenic Properties of 5-Halogenuracils:  Correlated Quantum Chemical ab Initio Study†

Biochemistry ◽  
2005 ◽  
Vol 44 (5) ◽  
pp. 1701-1707 ◽  
Author(s):  
Michal Hanus ◽  
Martin Kabeláč ◽  
Dana Nachtigallová ◽  
Pavel Hobza
Keyword(s):  
Ab Initio ◽  
Quantum Chemical ◽  
Ab Initio Study

scholarly journals Ab initio study of the electronic spectrum of BeO

1999 ◽  
Vol 64 (12) ◽  
pp. 721-735 ◽  
Author(s):  
Ivana Adamovic ◽  
Maja Parac ◽  
Michael Hanrath ◽  
Miljenko Peric
Keyword(s):  
Energy Range ◽  
Ab Initio ◽  
Electronic Spectrum ◽  
Quantum Chemical ◽  
Electronic States ◽  
Vibrational Structure ◽  
Ab Initio Method ◽  
Ab Initio Study

Low-lying singlet and triplet electronic states of the BeO molecule are calculated by means of the quantum chemical ab initio method. It was found that all states in the energy range from 0 to 50000 cm-1 are of valence character. Particular attention was paid to the investigation of the dissociative behavior of the states considered. The vibrational structure of the A 1P ? X1S and B 1S+ ? X1S+ spectral systems was calculated.

Quantum-Chemical ab initio Study of Side Chain pKa of Linear and Cyclic Lysine Dipeptides

2020 ◽  
pp. 1-9
Author(s):  
Mohsen Sargolzaei ◽  
Hossein Nikoofard ◽  
Majid Namayandeh Jorabchi
Keyword(s):  
Experimental Data ◽  
Hydrogen Bond ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Biological Activities ◽  
Side Chain ◽  
Ab Initio Study ◽  
Cyclic Dipeptides ◽  
Pka Values ◽  
Pka Value

Cyclic dipeptides show interesting biological activities such as antitumor, antiviral and so on. In biological systems, the bioavailability of drugs is determined by several parameters such as pKa values. In this study, we used DFT and thermodynamics cycle to determine pKa value of side chain of lysine in linear and cyclic dipeptides. All considered dipeptides were optimized using B3LYP and RMSD tool was used to compare the optimized structures. The calculated pKa values were compared with the available experimental data. Our results show that pKa of side chain of lysine increases for cyclic dipeptides compared to the linear ones. To justify the reason of increasing of pKa of cyclic dipeptides, we used NBO and AIM analyses. The analyses showed that a hydrogen bond in cyclic lysine dipeptides is responsible for increasing of pKa.

Ion solvation in mixed solvents. An ab initio study

1987 ◽  
Vol 52 (1) ◽  
pp. 14-21 ◽  
Author(s):  
Petr Kyselka ◽  
Zdeněk Havlas ◽  
Ivo Sláma
Keyword(s):  
Ab Initio ◽  
Quantum Chemical ◽  
Chemical Method ◽  
Mixed Solvents ◽  
Particle Energy ◽  
Basis Set ◽  
Ion Solvation ◽  
Quantum Chemical Method ◽  
Ab Initio Study ◽  
Solvation Energies

The paper is concerned with the solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions in the mixed solvents acetonitrile···water, dimethyl sulphoxide···water, and dimethylformamide···water. The complexes acetonitrile···ion···acetonitrile are also studied. The ab initio quantum chemical method with the minimal STO-3G basis set was used to calculate the equilibrium distances, solvation energies, three-particle energy contributions, charge distributions, and overlap populations for the above systems. Optimum structures of the 1 : 1 : 1 complexes were determined on the basis of the results obtained.

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