Aslı Ünal

Hacettepe University — Turkey

Physics and Astronomy · Physical Sciences

6h-index101citations16works0.02yr avg
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Research Topics

Advanced Chemical Physics Studies(14), Spectroscopy and Quantum Chemical Studies(6), Atmospheric Ozone and Climate(5), Machine Learning in Materials Science(5), Perovskite Materials and Applications(3)

Publications16 total

Equation-of-motion regularized orbital-optimized second-order perturbation theory with the density-fitting approximation
The Journal of Chemical Physics·2024
Equation‐of‐motion orbital‐optimized coupled‐cluster doubles method with the density‐fitting approximation: An efficient implementation
Journal of Computational Chemistry·2024Open Access
Efficient Implementation of Equation-of-Motion Coupled-Cluster Singles and Doubles Method with the Density-Fitting Approximation: An Enhanced Algorithm for the Particle–Particle Ladder Term
Journal of Chemical Theory and Computation·2022· 16 citedOpen Access
M<scp>acro</scp>QC 1.0: An electronic structure theory software for large-scale applications
The Journal of Chemical Physics·2022· 5 cited
Efficient implementations of the symmetric and asymmetric triple excitation corrections for the orbital-optimized coupled-cluster doubles method with the density-fitting approximation
The Journal of Chemical Physics·2021· 9 cited
Anharmonic force field from coupled-cluster methods and accurate computation of infrared spectra
Advances in quantum chemistry·2021· 5 cited
Energy and analytic gradients for the orbital-optimized coupled-cluster doubles method with the density-fitting approximation: An efficient implementation
The Journal of Chemical Physics·2020· 21 cited
Energy and Analytic Gradients for the Orbital-Optimized Coupled-Cluster Doubles Method with the Density-Fitting Approximation: An Efficient Implementation
2020Open Access
Energy and Analytic Gradients for the Orbital-Optimized Coupled-Cluster Doubles Method with the Density-Fitting Approximation: An Efficient Implementation
2020Open Access
Energy and Analytic Gradients for the Orbital-Optimized Coupled-Cluster Doubles Method with the Density-Fitting Approximation: An Efficient Implementation
2020Open Access
Assessment of the Density-Fitted Second-Order Quasidegenerate Perturbation Theory for Transition Energies: Accurate Computations of Singlet–Triplet Gaps for Charge-Transfer Compounds
The Journal of Physical Chemistry A·2020· 7 cited
Ionized water clusters , <i>n</i> = 2 to 6: A high‐accuracy study of structures and energetics
International Journal of Quantum Chemistry·2019· 6 cited
CCDC 1852080: Experimental Crystal Structure Determination
The Cambridge Structural Database·2019Open Access
An anomalous addition of chlorosulfonyl isocyanate to a carbonyl group: the synthesis of ((3a<i>S</i>,7a<i>R</i>,<i>E</i>)-2-ethyl-3-oxo-2,3,3a,4,7,7a-hexahydro-1<i>H</i>-isoindol-1-ylidene)sulfamoyl chloride
Beilstein Journal of Organic Chemistry·2019· 3 citedOpen Access
Anionic water pentamer and hexamer clusters: An extensive study of structures and energetics
The Journal of Chemical Physics·2018· 13 cited
State-of-the-Art Computations of Vertical Ionization Potentials with the Extended Koopmans’ Theorem Integrated with the CCSD(T) Method
The Journal of Physical Chemistry A·2018· 16 cited

Frequent Co-authors

Uğur Bozkaya(16), Yavuz Alagöz(6), Betül Ermiş(2), Ertan Şahi̇n(2), Süleyman Aykut Servan(1), Büşra Hamarat(1), Emine Soydaş(1), Ali Kaan Uyar(1), Aytekin Köse(1), Yunus Kara(1), A. Kose(1), Yunus Kara(1)