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Four atom #catalyst allow synergy of different metals while maintaining selectivity for #CO2conversion and other reactions. Cu2Zn2 gives ethanol, and Cu4 gives ethylene. Novel #substrate flexibility #descriptor predicts performance. pubs.acs.org/doi/10.1021/ja… @USC_Chemistry J. Am. Chem. Soc.

#Plasmons show strong optical response & extend far outside metal, compared to regular #excitations. Interactions of #plasmons with #materials and #molecules give exciting applications. Check our review Trends in Chemistry authors.elsevier.com/a/1gm6h9CpcYWb… USC Chemistry #nonadiabatic #tddft

#QuantumDot surfaces are #nonstoichiometric. #Surface composition and #passivation with #ligands have strong influence on electronic properties and #electronphonon relaxation. pubs.rsc.org/en/content/art… J. Mater. Chem. family USC Chemistry #nonadiabatic #tddft

Laser excitation most easily induces demagnetization of #magnetic structures. However, interlayer charge transfer in #CrI3 / #CrCl3 #antiferromagnets can cause transition to a new stable magnetic phase. pubs.acs.org/doi/full/10.10… Nano Letters USC Chemistry #nonadiabatic #tddft

In collaboration, we have extended #nonadiabatic #MolecularDynamics and real-time #tddft to study periodic systems with multiple #kpoints for both #electrons and #phonons USC Chemistry Nature Computational Science nature.com/articles/s4358… News&Views nature.com/articles/s4358… Nature News & Views

Just Published: Nuclear Quantum Effects Prolong Charge Carrier Lifetimes in Hybrid Organic–Inorganic Perovskites dx.doi.org/10.1021/jacs.3…

#Quantum #nuclear effects influence structure and carrier dynamics of hybrid organic-inorganic metal halide #perovskites through interaction of hydrogens of the organic cation with the inorganic lattice. USC Chemistry J. Am. Chem. Soc. #nonadiabatic #tddft

Halide vacancies are common in metal halide #perovskites. Benign in equilibrium they create deep traps by #fluctuation, #charging, #excitation, #migration. Trap formation is reduced on #surface, useful for #QuantumDots pubs.acs.org/doi/10.1021/ac… USC Chemistry The Journal of Physical Chemistry Lett #tddft

Metallic #plasmonic particles interact very differently with #2D (#graphene) and #3D (SiO2) substrates, important for #deposition protocols and design of #nanostructured #optoelectronic #devices. pubs.acs.org/doi/10.1021/ac… USC Chemistry @JPC Lett

Chemical interactions play key roles in #ultrafast energy and charge #transduction across #metal and #semiconductor #interfaces in #optoelectronic #devices pubs.acs.org/doi/10.1021/ac… USC Chemistry ACS Nano #nonadiabatic #tddft

#Decoherence slows quantum transitions in #nonadiabatic #MolecularDynamics, as in #quantumZeno effect. Often the Zeno limit is not reached and transitions occur in the anti-Zeno regime. Can #SurfaceHopping reproduce both regimes? pubs.acs.org/doi/10.1021/ac… USC Chemistry @JPC Letters

In experimental collaboration, we demonstrate and rationalize optimal 3% Mg #doping of #ZnO #semiconductor for #photoelectrochemical water splitting and #photoelectrocatalytic waste decomposition. pubs.acs.org/doi/abs/10.102… @JPC Lett USC Chemistry

In collaboration with @BrutcheyGroup we demonstrate a #polyphosphide #dianion #ink and characterize its #structural and #electronic properties pubs.acs.org/doi/10.1021/ac… USC Chemistry Inorganic Chemistry

#Bidirectional #LongShortTermMemory #NeuralNetworks allows us to interpolate #nonadiabatic #Hamiltonian over half-picosecond #MD intervals, greatly reducing #NAMD #tddft simulation cost pubs.acs.org/doi/10.1021/ac… @JPC Lett USC Chemistry

We use #namd & #tddft to help experimentalists rationalize why wrinkling in #MoS2 #tmd accelerates #chargecarrier relaxation: both #DensityOfStates & #ElectronPhononCoupling increase because #ChemicalBonding is perturbed pubs.acs.org/doi/10.1021/ac… ACS Nano USC Chemistry

#highthroughput screening with #namd #tddft can be accelerated using short #nonequilibrium trajectories, provided key motions are sampled pubs.acs.org/doi/10.1021/ac… @JPC Lett USC Chemistry

We develop an analytic model of #exciton & #chargetransport in #OrganicSemiconductors and show that #energydisorder strongly enhances diffusion of #geminate #hotcarrier pairs. This enhances #photogeneration #quantumyield pubs.acs.org/doi/10.1021/ac… @JPC Lett USC Chemistry

We developed a #quantumchemistry #teachingtool based on our quantized Hamilton dynamics #semiclassical approach to explore #zeropointenergy, #tunneling & #decoherence concepts pubs.acs.org/doi/10.1021/ac… @JChemEd USC Chemistry

Check our Trends in Chemistry review that highlights how atomistic interactions guide evolution of #chargecarries following #plasmon excitations in #metallic #nanostructures cell.com/trends/chemist… USC Chemistry #namd #tddft

Thank you to Jahan Dawlaty for collaboration on how #molecular #adsorption on #metalsurface is influenced by #electrodepotential and #surfacechemistry. pubs.acs.org/doi/10.1021/ac… USC Chemistry