Zobrazeno 1 - 10
of 861
pro vyhledávání: '"Alberto, Martin"'
Autor:
Luo, Yang, Sheng, Shaoxiang, Pisarra, Michele, Jimenez, Alberto Martin, Martin, Fernando, Kern, Klaus, Garg, Manish
The capability to excite, probe, and manipulate vibrational modes is essential for understanding and controlling chemical reactions at the molecular level. Recent advancements in tip-enhanced Raman spectroscopies have enabled the probing of vibration
Externí odkaz:
http://arxiv.org/abs/2403.09328
To simulate a 200 nm photoexcitation in cyclobutanone to the n-3s Rydberg state, classical trajectories were excited from a Wigner distribution to the singlet state manifold based on excitation energies and oscillator strenghts. Twelve singlet and tw
Externí odkaz:
http://arxiv.org/abs/2401.07597
Benchmark-quality rovibrational data are reported for the methane dimer from variational nuclear motion computations using an ab initio intermolecular potential energy surface reported by [M. P. Metz et al., Phys. Chem. Chem. Phys., 2019, 21, 13504-1
Externí odkaz:
http://arxiv.org/abs/2312.14099
Assuming a delta pulse excitation, quantum wavepackets are propagated on the excited state manifold in the energy range from 3.4-5.0 eV for coronene and 2.4-3.5 eV for circumcoronene to study the time evolution of the states as well as their lifetime
Externí odkaz:
http://arxiv.org/abs/2309.14911
Autor:
Philip Barbulescu, Chetan K. Chana, Matthew K. Wong, Ines Ben Makhlouf, Jeffrey P. Bruce, Yuqing Feng, Alexander F. A. Keszei, Cassandra Wong, Rukshana Mohamad-Ramshan, Laura C. McGary, Mohammad A. Kashem, Derek F. Ceccarelli, Stephen Orlicky, Yifei Fang, Huihui Kuang, Mohammad Mazhab-Jafari, Rossanna C. Pezo, Ashok S. Bhagwat, Trevor J. Pugh, Anne-Claude Gingras, Frank Sicheri, Alberto Martin
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-19 (2024)
Abstract A diverse antibody repertoire is essential for humoral immunity. Antibody diversification requires the introduction of deoxyuridine (dU) mutations within immunoglobulin genes to initiate somatic hypermutation (SHM) and class switch recombina
Externí odkaz:
https://doaj.org/article/67ed2463e18d49fc9638e7762e1de9a6
Autor:
Yang Luo, Shaoxiang Sheng, Michele Pisarra, Alberto Martin-Jimenez, Fernando Martin, Klaus Kern, Manish Garg
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-9 (2024)
Abstract The capability to excite, probe, and manipulate vibrational modes is essential for understanding and controlling chemical reactions at the molecular level. Recent advancements in tip-enhanced Raman spectroscopies have enabled the probing of
Externí odkaz:
https://doaj.org/article/f2b7a09b9aa249a3b520aa333588cfc8
All vibrational energies of the (trans-, cis-, delocalized-) formic acid molecule are converged up to 4500 cm$^{-1}$ beyond the zero-point vibrational energy with the GENIUSH-Smolyak variational approach and using an ab initio potential energy surfac
Externí odkaz:
http://arxiv.org/abs/2302.01414
Molecular rotation, vibration, internal rotation, isomerization, tunneling, intermolecular dynamics of weakly and strongly interacting systems, intra-to-inter-molecular energy transfer, hindered rotation and hindered translation over surfaces are imp
Externí odkaz:
http://arxiv.org/abs/2209.08113
Autor:
Rasheeda, Dilshana Shanavas, Daría, Alberto Martín Santa, Schröder, Benjamin, Mátyus, Edit, Behler, Jörg
In recent years, machine learning potentials (MLP) for atomistic simulations have attracted a lot of attention in chemistry and materials science. Many new approaches have been developed with the primary aim to transfer the accuracy of electronic str
Externí odkaz:
http://arxiv.org/abs/2209.03292