Zobrazeno 1 - 10
of 14
pro vyhledávání: '"Peikun Zheng"'
Autor:
Yuming Su, Yiheng Dai, Yifan Zeng, Caiyun Wei, Yangtao Chen, Fuchun Ge, Peikun Zheng, Da Zhou, Pavlo O. Dral, Cheng Wang
Publikováno v:
Advanced Science, Vol 10, Iss 8, Pp n/a-n/a (2023)
Abstract Molecules with strong two‐photon absorption (TPA) are important in many advanced applications such as upconverted laser and photodynamic therapy, but their design is hampered by the high cost of experimental screening and accurate quantum
Externí odkaz:
https://doaj.org/article/1b7d4cb83504495ba9507aee341c0a6f
Publikováno v:
Nature Communications, Vol 12, Iss 1, Pp 1-13 (2021)
Artificial intelligence is combined with quantum mechanics to break the limitations of traditional methods and create a new general-purpose method for computational chemistry simulations with high accuracy, speed and transferability.
Externí odkaz:
https://doaj.org/article/4e8a65d514a545c3b9b9c5a6df51d4b0
Publikováno v:
Frontiers in Chemistry, Vol 7 (2019)
A new valence bond (VB)-based multireference density functional theory (MRDFT) method, named λ-DFVB, is presented in this paper. The method follows the idea of the hybrid multireference density functional method theory proposed by Sharkas et al. (20
Externí odkaz:
https://doaj.org/article/81b8bc2a7e6747f49955d8daa8ebe0c4
Publikováno v:
Molecules, Vol 26, Iss 3, p 521 (2021)
A recently developed valence-bond-based multireference density functional theory, named λ-DFVB, is revisited in this paper. λ-DFVB remedies the double-counting error of electron correlation by decomposing the electron–electron interactions into t
Externí odkaz:
https://doaj.org/article/c3ed73b12dcc4f16ac6e8473f8948e83
Publikováno v:
Current Chinese Science. 3:141-153
Abstract: The accurate description of strongly correlated systems, also known as multireference systems, requires a balanced treatment of static and dynamic correlations and is an important target for developing quantum chemical methods. An appealing
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c8b27c63155fbcd019e9ab29eef4e2a5
https://doi.org/10.2174/2210298103666221115115507
https://doi.org/10.2174/2210298103666221115115507
Publikováno v:
Nature Communications, Vol 12, Iss 1, Pp 1-13 (2021)
Nature Communications
Nature Communications
High-level quantum mechanical (QM) calculations are indispensable for accurate explanation of natural phenomena on the atomistic level. Their staggering computational cost, however, poses great limitations, which luckily can be lifted to a great exte
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::52f321b81d3f25f2aa85efb82c090b8e
https://doaj.org/article/4e8a65d514a545c3b9b9c5a6df51d4b0
https://doaj.org/article/4e8a65d514a545c3b9b9c5a6df51d4b0
Autor:
Yuming Su, Yiheng Dai, Yifan Zeng, Caiyun Wei, Yangtao Chen, Fuchun Ge, Peikun Zheng, Da Zhou, Pavlo O. Dral, Cheng Wang
Molecules with strong two-photon absorption (TPA) are important in many advanced applications such as upconverted laser and photodynamic therapy, but their design is hampered by the high cost of experimental screening and accurate quantum chemical (Q
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f9a6a9ffc4a2d63e4b78ea26314f6dd1
https://doi.org/10.26434/chemrxiv-2022-l1r9s-v2
https://doi.org/10.26434/chemrxiv-2022-l1r9s-v2
Autor:
Yuming Su, Yiheng Dai, Yifan Zeng, Caiyun Wei, Yangtao Chen, Fuchun Ge, Peikun Zheng, Da Zhou, Pavlo O. Dral, Cheng Wang
Two-photon absorption has wide applications in bioimaging, photodynamic therapy, and three-dimensional printing. De-signing molecules with a large two-photon absorption cross section (TPACS) is thus highly desirable for advancing these technologies.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9dc4f909e6120a2915036bf92f343d06
https://doi.org/10.26434/chemrxiv-2022-l1r9s
https://doi.org/10.26434/chemrxiv-2022-l1r9s
Publikováno v:
The journal of physical chemistry letters. 13(15)
Enthalpies of formation and reaction are important thermodynamic properties that have a crucial impact on the outcome of chemical transformations. Here we implement the calculation of enthalpies of formation with a general-purpose ANI-1ccx neural net
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ddde458d02b3dbb47649ed661274de35
https://pubmed.ncbi.nlm.nih.gov/35416675
https://pubmed.ncbi.nlm.nih.gov/35416675
Publikováno v:
The Journal of Chemical Physics. 156:204103
In this paper, a hybrid density functional valence bond method based on unpaired electron density, called λ-DFVB(U), is presented, which is a combination of the valence bond self-consistent field (VBSCF) method and Kohn–Sham density functional the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::236562bdc4bf56ff7daf6e89cad1fe70
https://doi.org/10.1063/5.0091592
https://doi.org/10.1063/5.0091592