Congratulations to David on winning the ACS Chemical Computing Award! This honor is given in recognition of impactful computational research. He will attend the next national ACS meeting to present a poster detailing his recent work.
The group is happy to announce 2 recent weddings! Congratulations to our two postdocs Alessio Petrone and Greta Donati. Congratulations to graduate student Hongbin Liu and his wife Jingyi Ren.
Congratulations to former group member Craig Chapman on joining the faculty at the University of New Hampshire! Craig was a postdoc in the group some years ago and we’re happy to see him going on to bigger and better things.
Congratulations to David on winning the MolSSI Software Fellowship. This will support David’s continuing software development efforts.
Coherence between electronic states occurs when at least two time-evolving eigenstates form a superposition state by linear combination and the frequencies of the two states feature a constant phase difference. The simplest representation is the coherence between two eigenstates although in principle an infinite number of states may be in coherent superposition. However, an event . . .
Congratulations to Joe Kasper, Jay Radler, and Shichao Sun on passing their 2nd year exams this quarter. They’re one step closer to their PhDs!
An interesting question is whether or not mean-field or “Ehrenfest” mixed quantum-classical dynamics can capture the quantized vibrational features in photoabsorption spectra that result from infrared and Raman-active vibrational transitions. We show that vibrational and electronic absorption spectra can be obtained together within a single Ehrenfest simulation. The electronic transitions show new sidebands that are . . .
Pump probe spectroscopy techniques have enabled the direct observation of a variety of transient molecular species in both ground and excited electronic states. Time-resolved vibrational spectroscopy is becoming an indispensable tool for investigating photoinduced nuclear dynamics of chemical systems of all kinds. We developed a transient vibrational analysis protocol combining ab initio direct molecular dynamics . . .