Zobrazeno 1 - 10
of 96
pro vyhledávání: '"Engel, Edgar A."'
Autor:
Alvertis, Antonios M., Haber, Jonah B., Engel, Edgar A., Sharifzadeh, Sahar, Neaton, Jeffrey B.
Publikováno v:
Phys. Rev. Lett. 130, 086401 (2023)
The spatial extent of excitons in molecular systems underpins their photophysics and utility for optoelectronic applications. Phonons are reported to lead to both exciton localization and delocalization. However, a microscopic understanding of phonon
Externí odkaz:
http://arxiv.org/abs/2301.11944
Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A particularly active
Externí odkaz:
http://arxiv.org/abs/2209.10709
Publikováno v:
J. Phys. Chem. Lett. 12(32), 7701-7707 (2021)
The resolving power of solid-state nuclear magnetic resonance (NMR) crystallography depends heavily on the accuracy of computational predictions of NMR chemical shieldings of candidate structures, which are usually taken to be local minima in the pot
Externí odkaz:
http://arxiv.org/abs/2106.14171
Autor:
Kapil, Venkat, Engel, Edgar A
Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free energy dif
Externí odkaz:
http://arxiv.org/abs/2102.13598
Selecting the most relevant features and samples out of a large set of candidates is a task that occurs very often in the context of automated data analysis, where it can be used to improve the computational performance, and also often the transferab
Externí odkaz:
http://arxiv.org/abs/2012.12253
Autor:
Imbalzano, Giulio, Zhuang, Yongbin, Kapil, Venkat, Rossi, Kevin, Engel, Edgar A., Grasselli, Federico, Ceriotti, Michele
Machine learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale and complexity. Given the interpolative nature of these models,
Externí odkaz:
http://arxiv.org/abs/2011.08828
We investigate the structural similarities between liquid water and 53 ices, including 20 knowncrystalline phases. We base such similarity comparison on the local environments that consist of atoms within a certain cutoff radius of a central atom. We
Externí odkaz:
http://arxiv.org/abs/2006.13316
Autor:
Engel, Edgar A., Anelli, Andrea, Hofstetter, Albert, Paruzzo, Federico, Emsley, Lyndon, Ceriotti, Michele
Publikováno v:
Phys. Chem. Chem. Phys., 21, 23385-23400 (2019)
Nuclear Magnetic Resonance (NMR) spectroscopy is particularly well-suited to determine the structure of molecules and materials in powdered form. Structure determination usually proceeds by finding the best match between experimentally observed NMR c
Externí odkaz:
http://arxiv.org/abs/1909.00870
Quantitative evaluations of the free energy of materials must take into account thermal and zero-point energy fluctuations. While these effects can easily be estimated within a harmonic approximation, corrections arising from the anharmonic nature of
Externí odkaz:
http://arxiv.org/abs/1906.06524
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic fluctuations and
Externí odkaz:
http://arxiv.org/abs/1811.08630