المؤلفون: Jelenfi, Dávid P.^1,2 (AUTHOR), Tajti, Attila² (AUTHOR) attila.tajti@ttk.elte.hu, Szalay, Péter G.² (AUTHOR)

المصدر: Journal of Chemical Physics. 1/21/2025, Vol. 162 Issue 3, p1-10. 10p.

مصطلحات موضوعية: *GREEN'S functions, *ENERGY levels (Quantum mechanics), *DENSITY functionals, *ELECTRODES, *MOLECULES

المؤلفون: Jelenfi, David P., Schneiker, Anita, Tajti, Attila, Magyarfalvi, Gabor, Tarczay, Gyorgy

مصطلحات موضوعية: Astrophysics - Astrophysics of Galaxies

URL الوصول: http://arxiv.org/abs/2210.12379

المؤلفون: Jelenfi, Dávid P., Tajti, Attila, Szalay, Péter G.

المصدر: Journal of Computational Chemistry ; volume 45, issue 23, page 1968-1979 ; ISSN 0192-8651 1096-987X

الاتاحة: http://dx.doi.org/10.1002/jcc.27381
https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.27381

المؤلفون: Shaalan Alag, Ahmed, Szalay, Péter G., Tajti, Attila

المساهمون: Nemzeti Kutatási, Fejlesztési és Innovaciós Alap

المصدر: Journal of Computational Chemistry ; volume 45, issue 14, page 1078-1086 ; ISSN 0192-8651 1096-987X

الاتاحة: http://dx.doi.org/10.1002/jcc.27307
https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.27307

المؤلفون: Barcza, Bónis, Szirmai, Ádám B., Tajti, Attila, Stanton, John F., Szalay, Péter G.

المساهمون: Fulbright Association, Nemzeti Kutatási Fejlesztési és Innovációs Hivatal

المصدر: Journal of Chemical Theory and Computation ; volume 19, issue 12, page 3580-3600 ; ISSN 1549-9618 1549-9626

الاتاحة: http://dx.doi.org/10.1021/acs.jctc.3c00104
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00104

المؤلفون: Nikitin, Andrei, Protasevich, Alexander, Rodina, Alena, Rey, Michael, M., Tajti, Attila, Tyuterev, Vladimir

المساهمون: V.E. Zuev Institute of Atmospheric Optics (IAO), Siberian Branch of the Russian Academy of Sciences (SB RAS), Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), Eötvös Loránd University (ELTE), Tomsk State University Tomsk

المصدر: ISSN: 0022-4073 ; Journal of Quantitative Spectroscopy and Radiative Transfer ; https://hal.science/hal-03841353 ; Journal of Quantitative Spectroscopy and Radiative Transfer, 2022, 292, pp.108349. ⟨10.1016/j.jqsrt.2022.108349⟩.

مصطلحات موضوعية: acetylene, potential energy surface, vibrational energy levels, kinetic energy operator, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry

Relation: hal-03841353; https://hal.science/hal-03841353; https://hal.science/hal-03841353/document; https://hal.science/hal-03841353/file/C2H2_PES.pdf

الاتاحة: https://hal.science/hal-03841353
https://hal.science/hal-03841353/document
https://hal.science/hal-03841353/file/C2H2_PES.pdf
https://doi.org/10.1016/j.jqsrt.2022.108349

المؤلفون: Shaalan Alag, Ahmed, Jelenfi, Dávid P., Tajti, Attila, Szalay, Péter G.

مصطلحات موضوعية: QD02 Physical chemistry / fizikai kémia

وصف الملف: text

Relation: http://real.mtak.hu/174243/1/acs.jctc.2c00624.pdf; Shaalan Alag, Ahmed and Jelenfi, Dávid P. and Tajti, Attila and Szalay, Péter G. (2022) Accurate Prediction of Vertical Ionization Potentials and Electron Affinities from Spin-Component Scaled CC2 and ADC(2) Models. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18 (11). pp. 6794-6801. ISSN 1549-9618

الاتاحة: http://real.mtak.hu/174243/
http://real.mtak.hu/174243/1/acs.jctc.2c00624.pdf
https://doi.org/10.1021/acs.jctc.2c00624

المؤلفون: Barcza, Bónis, Szirmai, Ádám B., Szántó, Katalin J., Tajti, Attila, Szalay, Péter G.

وصف الملف: application/pdf

Relation: urn:issn:1096-987X; elte:1096-987X; http://hdl.handle.net/10831/89702; elte:000793362600003; elte:85128860557; elte:32811053; elte:16; elte:J COMPUT CHEM; elte:JOURNAL OF COMPUTATIONAL CHEMISTRY; elte:43; elte:35478353; elte:10089076; LOMS: https://edit.elte.hu/xmlui/bitstream/10831/89702/1/32811053.pdf

الاتاحة: http://hdl.handle.net/10831/89702
https://doi.org/10.1002/jcc.26866

المؤلفون: Hégely, Bence, Szirmai, Ádám B., Mester, Dávid, Tajti, Attila, Szalay, Péter G., Kállay, Mihály

المساهمون: Nemzeti Kutat?si Fejleszt?si ?s Innov?ci?s Hivatal

المصدر: The Journal of Physical Chemistry A ; volume 126, issue 37, page 6548-6557 ; ISSN 1089-5639 1520-5215

الاتاحة: http://dx.doi.org/10.1021/acs.jpca.2c05013
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.2c05013

المؤلفون: Szirmai, Ádám B., Barcza, Bónis, Tajti, Attila, Szalay, Péter G.

المصدر: Molecular Physics; Aug2024, Vol. 122 Issue 15/16, p1-13, 13p

مصطلحات موضوعية: ATOMIC orbitals, EXCITED states, ATOMIC interactions, INTERMOLECULAR interactions, PYRROLES

المؤلفون: Szirmai, Ádám B., Hégely, Bence, Tajti, Attila, Kállay, Mihály, Szalay, Péter G.

المساهمون: Nemzeti Kutat?si, Fejleszt?si ?s Innovaci?s Alap

المصدر: Journal of Chemical Theory and Computation ; volume 20, issue 9, page 3420-3425 ; ISSN 1549-9618 1549-9626

الاتاحة: http://dx.doi.org/10.1021/acs.jctc.4c00104
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00104

المؤلفون: Nikitin, Andrei, V, Protasevich, Alexander, E, Rodina, Alena, A, Rey, Michael, Tajti, Attila, Tyuterev, Vladimir G.

المساهمون: V.E. Zuev Institute of Atmospheric Optics (IAO), Siberian Branch of the Russian Academy of Sciences (SB RAS), Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), Eötvös Loránd University (ELTE), Laboratory of Quantum Mechanics of Molecules and Radiative Processes, Tomsk State University Tomsk

المصدر: ISSN: 0022-4073 ; Journal of Quantitative Spectroscopy and Radiative Transfer ; https://hal.science/hal-03442408 ; Journal of Quantitative Spectroscopy and Radiative Transfer, 2021, 260, pp.107478. ⟨10.1016/j.jqsrt.2020.107478⟩.

مصطلحات موضوعية: formaldehyde, potential energy surface, vibrational energy levels, kinetic energy operator, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry

Relation: hal-03442408; https://hal.science/hal-03442408; https://hal.science/hal-03442408/document; https://hal.science/hal-03442408/file/COH2_PES_2020_.pdf

الاتاحة: https://hal.science/hal-03442408
https://hal.science/hal-03442408/document
https://hal.science/hal-03442408/file/COH2_PES_2020_.pdf
https://doi.org/10.1016/j.jqsrt.2020.107478

المؤلفون: Tajti, Attila, Kozma, Balázs, Szalay, Péter G

وصف الملف: application/pdf

Relation: http://hdl.handle.net/10831/58689; elte:000610984100037; elte:31784505; elte:1; elte:J CHEM THEORY COMPUT; elte:JOURNAL OF CHEMICAL THEORY AND COMPUTATION; elte:17; elte:33326229; elte:10026028; LOMS: https://edit.elte.hu/xmlui/bitstream/10831/58689/1/31784505.pdf

الاتاحة: http://hdl.handle.net/10831/58689
https://doi.org/10.1021/acs.jctc.0c01146

المؤلفون: Jelenfi, Dávid P., Tajti, Attila, Szalay, Péter G.

الاتاحة: https://doi.org/10.26434/chemrxiv-2024-vdcjv-v3
https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6759adaef9980725cfbc4c12/original/molecular-conductance-calculations-on-single-molecule-junctions-using-projection-based-density-functional-embedding.pdf

المؤلفون: Szirmai, Ádám B., Hégely, Bence, Tajti, Attila, Kállay, Mihály, Szalay, Péter G.

المساهمون: Nemzeti Kutatási, Fejlesztési és Innovaciós Alap

الاتاحة: http://dx.doi.org/10.26434/chemrxiv-2024-g9047
https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/65b398a49138d23161c8c2b2/original/projection-based-embedding-with-projected-atomic-orbitals.pdf

المؤلفون: Tajti, Attila, Szalay, Peter G., Kochanov, Roman V., Tyuterev, Vladimir G.

وصف الملف: application/pdf

Relation: http://hdl.handle.net/10831/51080; elte:31629888; elte:42; elte:PHYS CHEM CHEM PHYS; elte:PHYSICAL CHEMISTRY CHEMICAL PHYSICS; elte:24269; elte:24257; elte:22; elte:10001442; LOMS: https://edit.elte.hu/xmlui/bitstream/10831/51080/1/Manuscript_pdf_revised.pdf; LOMS: https://edit.elte.hu/xmlui/bitstream/10831/51080/2/Supplement_revised.pdf

الاتاحة: http://hdl.handle.net/10831/51080
https://doi.org/10.1039/D0CP02457K

المؤلفون: Kozma, Balázs, Tajti, Attila, Demoulin, Baptiste, Izsák, Róbert, Nooijen, Marcel, Szalay, Péter G.

المساهمون: Max-Planck-Gesellschaft, Nemzeti Kutat?si Fejleszt?si ?s Innov?ci?s Hivatal, Natural Sciences and Engineering Research Council of Canada

المصدر: Journal of Chemical Theory and Computation ; volume 16, issue 7, page 4213-4225 ; ISSN 1549-9618 1549-9626

الاتاحة: http://dx.doi.org/10.1021/acs.jctc.0c00154
http://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00154
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00154

المؤلفون: Tajti, Attila, Szalay, Péter G.

وصف الملف: application/pdf

Relation: http://hdl.handle.net/10831/46275; elte:000489678700031; elte:85072992641; elte:30782537; elte:10; elte:J CHEM THEORY COMPUT; elte:JOURNAL OF CHEMICAL THEORY AND COMPUTATION; elte:15; elte:31433639; elte:10067248; LOMS: https://edit.elte.hu/xmlui/bitstream/10831/46275/1/10.1021acs.jctc.9b00676_30782537.pdf

الاتاحة: http://hdl.handle.net/10831/46275
https://doi.org/10.1021/acs.jctc.9b00676

المؤلفون: Tajti, Attila, Tulipán, Levente, Szalay, Péter G.

المساهمون: Nemzeti Kutat?si Fejleszt?si ?s Innov?ci?s Hivatal

المصدر: Journal of Chemical Theory and Computation ; volume 16, issue 1, page 468-474 ; ISSN 1549-9618 1549-9626

الاتاحة: http://dx.doi.org/10.1021/acs.jctc.9b01065
http://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b01065
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b01065

المؤلفون: Barcza, Bónis, Szirmai, Ádám B., Stanton, John F., Tajti, Attila, Szalay, Péter G.

الاتاحة: http://dx.doi.org/10.26434/chemrxiv-2023-6bdkz-v2
https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/63d10b7b11259677d479f92c/original/definition-and-benchmarking-of-ab-initio-fragment-methods-for-accurate-excimer-potential-energy-surfaces.pdf