Zobrazeno 1 - 10 of 5 275 pro vyhledávání: '"natural orbitals"'
1
Akademický článek
In-Depth Theoretical Investigations of Borazine's Aromaticity: Tailoring Electron Delocalization through Substituent Effects.
Autor: Tomut, Alex-Cristian1 (AUTHOR) alex.tomut@stud.ubbcluj.ro, Moraru, Ionut-Tudor1 (AUTHOR) ionut.moraru@ubbcluj.ro, Nemes, Gabriela1 (AUTHOR) ionut.moraru@ubbcluj.ro
Publikováno v: Molecules. Oct2024, Vol. 29 Issue 20, p4902. 18p.
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2
Akademický článek
Synthetic and theoretical study on novel N-ylidic complexes of mercury as new antibacterial agents.
Autor: Bayat, Zahra1 (AUTHOR), Yousefi, Abed1 (AUTHOR), Sabounchei, Seyyed Javad1 (AUTHOR) jsabounchei@yahoo.co.uk, Ahmadvand, Zeinab1 (AUTHOR), Bayat, Mehdi2 (AUTHOR), Khoei, Masoumeh Ahmadi3 (AUTHOR), Gable, Robert W.4 (AUTHOR)
Publikováno v: Scientific Reports. 9/9/2024, Vol. 14 Issue 1, p1-9. 9p.
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3
Akademický článek
Accurate and efficient open-source implementation of domain-based local pair natural orbital (DLPNO) coupled-cluster theory using a t1-transformed Hamiltonian.
Autor: Jiang, Andy1 (AUTHOR) ajiang10224@gmail.com, Glick, Zachary L.2 (AUTHOR), Poole, David2 (AUTHOR), Turney, Justin M.1 (AUTHOR) justin.turney@uga.edu, Sherrill, C. David2 (AUTHOR) sherrill@gatech.edu, Schaefer III, Henry F.1 (AUTHOR)
Publikováno v: Journal of Chemical Physics. 8/28/2024, Vol. 161 Issue 8, p1-20. 20p.
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4
Akademický článek
Variational minimization scheme for the one-particle reduced density matrix functional theory in the ensemble N-representability domain.
Autor: Vladaj, Matthieu1 (AUTHOR), Marécat, Quentin1 (AUTHOR), Senjean, Bruno1 (AUTHOR), Saubanère, Matthieu1,2 (AUTHOR) matthieu.saubanere@cnrs.fr
Publikováno v: Journal of Chemical Physics. 8/21/2024, Vol. 161 Issue 7, p1-12. 12p.
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5
Akademický článek
Computational Study of the Kinetics and Mechanisms of Gas-Phase Decomposition of N -Diacetamides Using Density Functional Theory.
Autor: Gabidia Torres, Oswaldo Luis1 (AUTHOR) oswaldo.gabidia@unmsm.edu.pe, Loroño, Marcos1 (AUTHOR) oswaldo.gabidia@unmsm.edu.pe, Paz Rojas, Jose Luis2 (AUTHOR) jpazr@unmsm.edu.pe, Garrido Schaeffer, Cecilio Julio Alberto3 (AUTHOR) cgarridos@unmsm.edu.pe, Linares Fuentes, Thais Cleofe4 (AUTHOR) tlinaresf@unmsm.edu.pe, Cordova Sintjago, Tania Cecilia5 (AUTHOR) tania.cordova-sintjago@sfcollege.edu
Publikováno v: Molecules. Aug2024, Vol. 29 Issue 16, p3833. 15p.
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6
Akademický článek
Assessing the domain-based local pair natural orbital (DLPNO) approximation for non-covalent interactions in sizable supramolecular complexes.
Autor: Gray, Montgomery1 (AUTHOR), Herbert, John M.1 (AUTHOR) herbert@chemistry.ohio-state.edu
Publikováno v: Journal of Chemical Physics. 8/7/2024, Vol. 161 Issue 5, p1-19. 19p.
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7
Akademický článek
Triplet‐Singlet Emission of d‐Block Metal Complexes Characterized by Spin‐Orbit Natural Transition Orbitals.
Autor: Zaichenko, A.1 (AUTHOR), Autschbach, J.1 (AUTHOR) jochena@buffalo.edu
Publikováno v: ChemistryOpen. Aug2024, Vol. 13 Issue 8, p1-11. 11p.
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8
Akademický článek
Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approaches.
Autor: Franco, Lizeth1 (AUTHOR), Bonfil-Rivera, Iván A.1 (AUTHOR), Huan Lew-Yee, Juan Felipe2 (AUTHOR) felipe.lew.yee@dipc.org, Piris, Mario2,3,4 (AUTHOR) mario.piris@ehu.eus, M. del Campo, Jorge1 (AUTHOR) jmdelc@unam.mx, Vargas-Hernández, Rodrigo A.5,6 (AUTHOR) vargashr@mcmaster.ca
Publikováno v: Journal of Chemical Physics. 6/28/2024, Vol. 160 Issue 24, p1-9. 9p.
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9
Akademický článek
Decrypting the critical point of internal rotation of formaldehyde: A rotational study of the acrolein–formaldehyde complex.
Autor: Li, Meiyue1 (AUTHOR), Tian, Xiao1 (AUTHOR), Du, Weiping1 (AUTHOR) wanghao908@sxicc.ac.cn, Wang, Xiujuan1 (AUTHOR) chenjh@gmc.edu.cn, Lei, Juncheng1 (AUTHOR), Gao, Tianyue1 (AUTHOR), Zou, Siyu1 (AUTHOR), Xu, Xuefang1 (AUTHOR), Wang, Hao2 (AUTHOR) qian.gou@cqu.deu.cn, Chen, Junhua3 (AUTHOR), Gou, Qian1,4 (AUTHOR)
Publikováno v: Journal of Chemical Physics. 6/21/2024, Vol. 160 Issue 23, p1-7. 7p.
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10
Akademický článek
Modulation of the strength of weak S–H⋯O hydrogen-bond: Spectroscopic study of the complexes of 2-flurothiophenol with methanol and ethanol.
Autor: Metya, Surajit1 (AUTHOR), Roy, Supravat1 (AUTHOR), Mandal, Sourav1 (AUTHOR), Huang, Qian-Rui2 (AUTHOR), Kuo, Jer-Lai2 (AUTHOR) jlkuo@gate.sinica.edu.tw, Das, Aloke1 (AUTHOR) a.das@iiserpune.ac.in
Publikováno v: Journal of Chemical Physics. 6/14/2024, Vol. 160 Issue 22, p1-14. 14p.
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