Zobrazeno 1 - 10
of 49 510
pro vyhledávání: '"Physics - Chemical Physics"'
Path-like collective variables can be very effective for accurately modeling complex biomolecular processes in molecular dynamics simulations. Recently, we introduced DeepLNE, a machine learning-based path-like CV that provides a progression variable
Externí odkaz:
http://arxiv.org/abs/2407.04376
Autor:
Bharti, Bharti, Ferreira, Quentin, Jha, Aditya, Carlson, Andreas, Dean, David S., Amarouchene, Yacine, Chan, Tak Shing, Salez, Thomas
Soft lubrication has been shown to drastically affect the mobility of an object immersed in a viscous fluid in the vicinity of a purely elastic wall. In this theoretical study, we develop a minimal model incorporating viscoelasticity, carrying out a
Externí odkaz:
http://arxiv.org/abs/2407.04319
Autor:
Jin, Rui, Fouda, Adam, Magunia, Alexander, Nam, Yeonsig, Rebholz, Marc, De Fanis, Alberto, Li, Kai, Doumy, Gilles, Baumann, Thomas M., Straub, Michael, Usenko, Sergey, Ovcharenko, Yevheniy, Mazza, Tommaso, Montaño, Jacobo, Agåker, Marcus, Piancastelli, Maria Novella, Simon, Marc, Rubensson, Jan-Erik, Meyer, Michael, Young, Linda, Ott, Christian, Pfeifer, Thomas
The nonlinear interaction of x-rays with matter is at the heart of understanding and controlling ultrafast molecular dynamics from an atom-specific viewpoint, providing new scientific and analytical opportunities to explore the structure and dynamics
Externí odkaz:
http://arxiv.org/abs/2407.04303
Autor:
Lang, Haifeng, Sato, Takeshi
Five time-dependent orbital optimized coupled-cluster (TD-ooCC) methods, of which four can converge to the complete active space self-consistent-field method, are presented for fermion-mixtures with arbitrary fermion kinds and numbers. Truncation sch
Externí odkaz:
http://arxiv.org/abs/2407.04275
Autor:
Qiao, Yu, Wang, Meng
Recent theoretical research on locally nonchaotic gravitational energy barrier led to an interesting finding: beyond the boundaries of Boltzmann's H-theorem, there may be macroscopic systems with nontrivial energy properties. The fundamental mechanis
Externí odkaz:
http://arxiv.org/abs/2407.04599
We probe the sensitivity of the singlet-triplet energy gap of selected azaphenalenes to symmetry lowering induced by Jahn-Teller interactions. While cyclazine in its characteristic $D_{\rm 3h}$ structure defies Hund's rule, CCSD(T)-level modeling sug
Externí odkaz:
http://arxiv.org/abs/2407.04552
Autor:
Boehmke, Alexandra, Boto, Roberto A, Elliot, Eoin, de Nijs, Bart, Esteban, Ruben, Földes, Tamás, Aguilar-Galindo, Fernando, Rosta, Edina, Aizpurua, Javier, Baumberg, Jeremy J
Accessing the terahertz (THz) spectral domain through surface-enhanced Raman spectroscopy (SERS) is challenging and opens up the study of low-frequency molecular and electronic excitations. Compared to direct THz probing of heterogenous ensembles, th
Externí odkaz:
http://arxiv.org/abs/2407.04102
We develop a semi-analytical model for transport in structured catalytic microreactors, where both reactant and product are compressible fluids. Making use of the lubrication and Fick-Jacobs approximations, we reduce the three-dimensional governing e
Externí odkaz:
http://arxiv.org/abs/2407.03944
Autor:
Larsson, Henrik R., Viel, Alexandra
The nitrate radical NO$_3$ plays an important role in atmospheric chemistry, yet many aspects of its coupled and anharmonic vibronic structure remain elusive. Here, using an accurate, coupled full-dimensional diabatic potential that includes five ele
Externí odkaz:
http://arxiv.org/abs/2407.03398
Autor:
Garrote-Márquez, Alejandro, Lodeiro, Lucas, Hernández, Norge Cruz, Liang, Xia, Walsh, Aron, Menéndez-Proupin, Eduardo
The structures and properties of organic-inorganic perovskites are influenced by the hydrogen bonding between the organic cations and the inorganic octahedral networks. This study explores the dynamics of hydrogen bonds in CH$_3$NH$_3$PbBr$_3$ across
Externí odkaz:
http://arxiv.org/abs/2407.03244