Ugur Bozkaya research group develops new electronic structure theories, efficiently implements these theories as computer programs (written in C++), and applies developed methods to study interesting chemical problems. We are particularly interested in development of efficient energy and analytic gradients methods for high-level electron correlation methods, such as perturbation theory and coupled-cluster theory.

Our computational studies include noncovalent interactions, atomic and molecular clusters, transition metal compounds, and organic reaction mechanisms.

We are one of the primary developers of the psi4 program package.

See our publication list for more details.


Dr. Bozkaya will make a presentation at the 12th Chemical Physics Congress, which will be held in Safranbolu between 11-13 October 2018. Click for further details.
2018-09-11 09:00:00

Dr. Bozkaya was elected as a member of the Steering Committee of the International Chemistry Olympiads.
2018-08-01 16:00:00

Dr. Bozkaya will give a seminar at the meeting, which will be held by the Chemistry Community of Gazi University on 18th May 2018, Friday. Click for further details.
2018-05-18 11:00:00

Dr. Bozkaya has been appointed as the president of theoretical chemistry in our department.
2018-05-16 16:00:00

New Paper: Our work about "Computations of Vertical Ionization Potentials with the Extended Koopmans’ Theorem" were published as the cover art in The Journal of Physical Chemistry A !
2018-05-03 12:09:24

New Paper: Our work about "Anionic Water Clusters" were published in The Journal of Chemical Physics !
2018-03-28 00:49:49

"The best three poster presentations" awards were given at the 3rd Computational Chemistry Congress, organized by Dr. Bozkaya, held in Ankara between 12-14 October 2017. As a result of the jury evaluation, first and third place awards were given to our graduate students Çağla Aybüke Demircan and Aslı Ünal, respectively.
2017-10-18 00:18:48

3rd Computational Chemistry Congress, organized by our group manager Dr. Bozkaya, held in Ankara between 12-14 October 2017!
2017-10-18 00:16:57

New Paper: Our work about "Transition Metal Cation−π Interactions" has been published in The Journal of Physical Chemistry A!
2017-09-14 22:41:36

New Paper: The images of our last article published in the magazine Tetrahedron Letters have been selected as the cover page of the magazine!
2017-08-21 12:47:24

New Paper: Dr. Bozkaya has published a new article in Journal of Chemical Physics in June 2017!
2017-08-21 12:33:54

New Paper: Dr. Bozkaya's article published in May 2017, together with the Psi4 research group, is among the most read in the Journal of Chemical Theory and Computation!
2017-08-21 12:07:39

In June 6-15, held in Thailand, Dr. Bozkaya participated as a mentor at the 49th International Chemistry Olympiad, our team returned to our country with 1 gold, 3 bronze medals !
2017-08-18 16:11:53

The 3rd Computational Chemistry Congress to be conducted by Dr. Bozkaya will be held in Ankara from 12-14 October 2017. All relevant scientists are invited to the congress.
2017-03-28 22:34:41

Psi4 1.1 is released !
2017-03-10 12:13:27

February 2017: Dr. Selçuk EŞSİZ, one of the lecturers of Chemical Engineering Department of Hakkari University Engineering Faculty, was welcomed as guest researcher.
2017-02-28 14:16:09

Dr. Fatma Aksakal participated our research group as a post-doctoral researcher.
2017-02-28 14:04:53

Seminar: "Analytic Energy Gradients for Coupled-Cluster Methods with the Density-Fitting Approximations"
2017-02-28 13:48:52

Dr. Bozkaya received new awards!
2016-12-22 16:28:56

Our new TUBITAK proposal has been accepted!
2016-12-22 16:22:15

Hacettepe University Chemistry Department
06800 Beytepe Ankara, TURKEY