Dr. Öğr. Üyesi ASLI ÜNAL MENTEN

Yayın Ağı

Makaleler 12

1. Equation-of-motion orbital-optimized coupled-cluster doubles method with the density-fitting approximation: An efficient implementation

Ünal A., Bozkaya U.

JOURNAL OF COMPUTATIONAL CHEMISTRY , cilt.45, ss.2969-2978, 2024 (SCI-Expanded, Scopus)

2. Equation-of-motion regularized orbital-optimized second-order perturbation theory with the density-fitting approximation

Unal A., BOZKAYA U.

JOURNAL OF CHEMICAL PHYSICS , cilt.161, sa.11, 2024 (SCI-Expanded, Scopus)

3. 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

ÜNAL A., BOZKAYA U.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION , cilt.18, sa.3, ss.1489-1500, 2022 (SCI-Expanded, Scopus)

4. MacroQC 1.0: An electronic structure theory software for large-scale applications

BOZKAYA U., Ermis B., Alagoz Y., ÜNAL A., Uyar A. K.

JOURNAL OF CHEMICAL PHYSICS , cilt.156, sa.4, 2022 (SCI-Expanded, Scopus)

5. Efficient implementations of the symmetric and asymmetric triple excitation corrections for the orbital-optimized coupled-cluster doubles method with the density-fitting approximation

Alagoz Y., ÜNAL A., BOZKAYA U.

JOURNAL OF CHEMICAL PHYSICS , cilt.155, sa.11, 2021 (SCI-Expanded, Scopus)

6. Anharmonic force field from coupled-cluster methods and accurate computation of infrared spectra

Ermiş B., Ünal A., Soydaş E., Bozkaya U.

ADVANCES IN QUANTUM CHEMISTRY , cilt.83, ss.139-153, 2021 (SCI-Expanded, Scopus)

7. Energy and analytic gradients for the orbital-optimized coupled-cluster doubles method with the density-fitting approximation: An efficient implementation

BOZKAYA U., ÜNAL A., Alagoz Y.

JOURNAL OF CHEMICAL PHYSICS , cilt.153, sa.24, 2020 (SCI-Expanded, Scopus)

8. Assessment of the Density-Fitted Second-Order Quasidegenerate Perturbation Theory for Transition Energies: Accurate Computations of Singlet-Triplet Gaps for Charge-Transfer Compounds

Servan S. A., ÜNAL A., Hamarat B., BOZKAYA U.

JOURNAL OF PHYSICAL CHEMISTRY A , cilt.124, sa.34, ss.6889-6898, 2020 (SCI-Expanded, Scopus)

9. Ionized water clusters (H2O)(n)(+), n=2 to 6: A high-accuracy study of structures and energetics

ÜNAL A., BOZKAYA U.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY , cilt.120, sa.7, 2020 (SCI-Expanded, Scopus)

10. An anomalous addition of chlorosulfonyl isocyanate to a carbonyl group: the synthesis of ((3aS, 7aR, E)-2-ethyl-3-oxo-2,3,3a, 4,7,7a-hexahydro-1H-isoindol-1-ylidene)sulfamoyl chloride

KÖSE A., ÜNAL A., ŞAHİN E., BOZKAYA U., KARA Y.

BEILSTEIN JOURNAL OF ORGANIC CHEMISTRY , cilt.15, ss.931-936, 2019 (SCI-Expanded, Scopus)

11. State-of-the-Art Computations of Vertical Ionization Potentials with the Extended Koopmans' Theorem Integrated with the CCSD(T) Method

BOZKAYA U., ÜNAL A.

JOURNAL OF PHYSICAL CHEMISTRY A , cilt.122, sa.17, ss.4375-4380, 2018 (SCI-Expanded, Scopus)

12. Anionic water pentamer and hexamer clusters: An extensive study of structures and energetics

ÜNAL A., BOZKAYA U.

JOURNAL OF CHEMICAL PHYSICS , cilt.148, sa.12, 2018 (SCI-Expanded, Scopus)

Hakemli Bilimsel Toplantılarda Yayımlanmış Bildiriler 5

1. Assessment of the Density-Fitted Equation-of-Motion Coupled-Cluster Singles and Doubles Method for Excitation Energies

Bozkaya T., ÜNAL A., BOZKAYA U.

25th International Workshop on Quantum Systems in Chemistry, Physics and Biology (QSCP 2022), Torun, Polonya, 19 Haziran 2022, (Özet Bildiri)

2. Equation-of-Motion Orbital-Optimized Second-Order Perturbation Theory with The Density-Fitting Approximation

ÜNAL A., BOZKAYA U.

13th Chemical Physics Congress, Elazığ, Türkiye, 15 - 16 Ekim 2020, (Özet Bildiri)

3. State-of-the-Art Computations of Vertical Ionization Potentials with the Extended Koopmans

ÜNAL A., BOZKAYA U.

12th Chemical Physics Congress, Safranbolu, Safranbolu, Türkiye, 12 - 13 Ekim 2018, (Özet Bildiri)

4. Anyonik Su Kümelerinin Yapıları ve Enerjilerinin Kuantum Kimyasal Yöntemlerle Yüksek Doğrulukta Hesaplanması

ÜNAL A., BOZKAYA U.

3. Hesaplamalı Kimya Kongresi, Ankara, Türkiye, 12 - 14 Ekim 2017, (Özet Bildiri)

5. Anyonik Su Kümelerinin Denge Geometrilerinin, Bağlanma ve Dikey Elektron Koparılma Enerjilerinin Kuantum Kimyasal Yöntemlerle Yüksek Doğrulukta Hesaplanması

ÜNAL A., BOZKAYA U.

6. Fiziksel Kimya Kongresi, Zonguldak, Türkiye, 15 Mayıs 2017 - 18 Nisan 2024, (Özet Bildiri)

Metrikler

Dr. Öğr. Üyesi ASLI ÜNAL MENTEN

Yayınlar & Eserler

1. Equation-of-motion orbital-optimized coupled-cluster doubles method with the density-fitting approximation: An efficient implementation

2. Equation-of-motion regularized orbital-optimized second-order perturbation theory with the density-fitting approximation

3. 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

4. MacroQC 1.0: An electronic structure theory software for large-scale applications

5. Efficient implementations of the symmetric and asymmetric triple excitation corrections for the orbital-optimized coupled-cluster doubles method with the density-fitting approximation

6. Anharmonic force field from coupled-cluster methods and accurate computation of infrared spectra

7. Energy and analytic gradients for the orbital-optimized coupled-cluster doubles method with the density-fitting approximation: An efficient implementation

8. Assessment of the Density-Fitted Second-Order Quasidegenerate Perturbation Theory for Transition Energies: Accurate Computations of Singlet-Triplet Gaps for Charge-Transfer Compounds

9. Ionized water clusters (H2O)(n)(+), n=2 to 6: A high-accuracy study of structures and energetics

10. An anomalous addition of chlorosulfonyl isocyanate to a carbonyl group: the synthesis of ((3aS, 7aR, E)-2-ethyl-3-oxo-2,3,3a, 4,7,7a-hexahydro-1H-isoindol-1-ylidene)sulfamoyl chloride

11. State-of-the-Art Computations of Vertical Ionization Potentials with the Extended Koopmans' Theorem Integrated with the CCSD(T) Method

12. Anionic water pentamer and hexamer clusters: An extensive study of structures and energetics

1. Assessment of the Density-Fitted Equation-of-Motion Coupled-Cluster Singles and Doubles Method for Excitation Energies

2. Equation-of-Motion Orbital-Optimized Second-Order Perturbation Theory with The Density-Fitting Approximation

3. State-of-the-Art Computations of Vertical Ionization Potentials with the Extended Koopmans

4. Anyonik Su Kümelerinin Yapıları ve Enerjilerinin Kuantum Kimyasal Yöntemlerle Yüksek Doğrulukta Hesaplanması

5. Anyonik Su Kümelerinin Denge Geometrilerinin, Bağlanma ve Dikey Elektron Koparılma Enerjilerinin Kuantum Kimyasal Yöntemlerle Yüksek Doğrulukta Hesaplanması

Yayın

Yayın (WoS)

Yayın (Scopus)

Atıf (WoS)

H-İndeks (WoS)

Atıf (Scopus)

H-İndeks (Scopus)

Atıf (Scholar)

H-İndeks (Scholar)

Atıf (Sobiad)

H-İndeks (Sobiad)

Proje

Açık Erişim