ACS Photonics, Год журнала: 2025, Номер unknown
Опубликована: Апрель 3, 2025
Язык: Английский
Pharmaceutics, Год журнала: 2022, Номер 15(1), С. 49 - 49
Опубликована: Дек. 23, 2022
The drug discovery process is a rocky path that full of challenges, with the result very few candidates progress from hit compound to commercially available product, often due factors, such as poor binding affinity, off-target effects, or physicochemical properties, solubility stability. This further complicated by high research and development costs time requirements. It thus important optimise every step in order maximise chances success. As recent advancements computer power technology, computer-aided design (CADD) has become an integral part modern guide accelerate process. In this review, we present overview CADD methods applications, silico structure prediction, refinement, modelling target validation, are commonly used area.
Язык: Английский
Процитировано
121
Separation and Purification Technology, Год журнала: 2023, Номер 330, С. 125302 - 125302
Опубликована: Окт. 12, 2023
Язык: Английский
Процитировано
87
Energy & Environmental Science, Год журнала: 2024, Номер 17(14), С. 4907 - 4928
Опубликована: Янв. 1, 2024
Recent studies on enhancing charge carrier behavior through electric effects for efficient photocatalysis are summarized, evaluating the in-depth function of these effects. This provides unique perspectives to optimize photocatalytic processes.
Язык: Английский
Процитировано
26
Chemical Physics, Год журнала: 2023, Номер 571, С. 111936 - 111936
Опубликована: Апрель 10, 2023
Язык: Английский
Процитировано
31
Journal of Materials Chemistry A, Год журнала: 2023, Номер 11(8), С. 4111 - 4125
Опубликована: Янв. 1, 2023
TTE (1,1,2,2-tetrafluoroethyl 2,2,3,3-tetrafluoropropyl ether) shows better performance than BTFE (bis(2,2,2-trifluoroethyl)ether as diluent in a localized highly concentrated electrolyte based on lithium bis(fluorosulfonyl)imide triethylposphate.
Язык: Английский
Процитировано
26
Physical Chemistry Chemical Physics, Год журнала: 2024, Номер 26(32), С. 21379 - 21394
Опубликована: Янв. 1, 2024
Efficient dispersion corrections are an indispensable component of modern density functional theory, semi-empirical quantum mechanical, and even force field methods. In this work, we extend the well established D3 D4 London to full actinides series, francium, radium. To keep consistency with existing versions, original parameterization strategy model was only slightly modified. This includes improved reference Hirshfeld atomic partial charges at ωB97M-V/ma-def-TZVP level fit required electronegativity equilibration charge (EEQ) model. context, developed a new actinide data set called AcQM, which covers most common molecular compound space. Furthermore, efficient calculation dynamic polarizabilities that needed construct
Язык: Английский
Процитировано
12
Опубликована: Янв. 22, 2024
A recent study suggests that Gaussian basis sets in the 6-311G family are inappropriate for thermochemical calculations based on density functional theory, emphasizing need polarization functions but omitting tests of Pople containing a full complement thereof. Here, we point out certain category yield error statistics with respect to benchmark comparable def2-TZVP, at about half cost. More elaborate can rival accuracy def2-QZVPD 5-10% We also clarify role integral thresholds achieving robust convergence presence diffuse functions.
Язык: Английский
Процитировано
9
Chemical Science, Год журнала: 2024, Номер 15(12), С. 4434 - 4451
Опубликована: Янв. 1, 2024
This study incorporates Minnesota density functionals into the current knowledge of describing structural and dynamical properties liquid water through ab initio molecular dynamics, with M06-2X(-D3) showing most promise.
Язык: Английский
Процитировано
9
Chemical Science, Год журнала: 2025, Номер unknown
Опубликована: Янв. 1, 2025
Active learning combined with quantum chemistry reveals the nature of functional monomer design across a diverse chemical space 12M synthetically accessible polymers.
Язык: Английский
Процитировано
1
Journal of Chemical Theory and Computation, Год журнала: 2023, Номер 19(22), С. 8097 - 8107
Опубликована: Ноя. 13, 2023
For ground- and excited-state studies of large molecules, it is the state art to combine (time-dependent) DFT with dispersion-corrected range-separated hybrid functionals (RSHs), which ensures an asymptotically correct description exchange effects London dispersion. Specifically for studying excited states, common practice tune range-separation parameter ω (optimal tuning), can further improve accuracy. However, since optimal tuning essentially changes functional, unclear if how much parameters used dispersion correction depend on chosen value. To answer this question, we explore interdependency by refitting DFT-D4 model six established RSHs over a wide range values (0.05-0.45 a0-1) using set noncovalently bound molecular complexes. The results reveal some surprising differences among investigated functionals: While PBE-based ωB97M-D4 generally exhibit weak robust performance values, B88-based RSHs, specifically LC-BLYP, are strongly affected. these, even minor reduction from default value manifests in strong systematic overbinding poor typical optimally tuned values. Finally, discuss strategies mitigate these issues reflect context employed D4 optimization algorithm fit set, outlining future improvements.
Язык: Английский
Процитировано
17