@oprezhdo

Theoretical quantum dynamics on nanoscale @USCChemistry @JPhysChem https://xitter.cf/t.co/3ndrtnbumE https://xitter.cf/t.co/H9dp2c7C2g…

Joined May 2015
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Thank you to @JahanDawlaty for collaboration on how #molecular #adsorption on #metalsurface is influenced by #electrodepotential and #surfacechemistry. pubs.acs.org/doi/10.1021/acs… @USCChemistry

Phenol as a Tethering Group to Gold Surfaces: Stark Response and Comparison to Benzenethiol

Abstract. Understanding the adsorption of organic molecules on metals is important in numerous areas of surface science, including electrocatalysis, electr

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Check our @TrendsChemistry review that highlights how atomistic interactions guide evolution of #chargecarries following #plasmon excitations in #metallic #nanostructures cell.com/trends/chemistry/fu… @USCChemistry #namd #tddft
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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/acs… @JChemEd @USCChemistry

PySyComp: A Symbolic Python Library for the Undergraduate Quantum Chemistry Course

Abstract. We report an educational tool for the upper level undergraduate quantum chemistry or quantum physics course that uses a symbolic approach via the

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

Efficient Modeling of Quantum Dynamics of Charge Carriers in Materials Using Short Nonequilibrium...

Abstract. Nonadiabatic molecular dynamics provides essential insights into excited-state processes, but it is computationally intense and simplifications a

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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/acs… @acsnano @USCChemistry

Ultrafast Electronic Relaxation Dynamics of Atomically Thin MoS2 Is Accelerated by Wrinkling

Abstract. Strain engineering is an attractive approach for tuning the local optoelectronic properties of transition metal dichalcogenides (TMDs). While str

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#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/acs… @JPC Lett @USCChemistry
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In collaboration with @BrutcheyGroup we demonstrate a #polyphosphide #dianion #ink and characterize its #structural and #electronic properties pubs.acs.org/doi/10.1021/acs… @USCChemistry @InorgChem
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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/10.1021… @JPC Lett @USCChemistry

Enhancement of Photocatalytic and Photoelectrochemical Performance of ZnO by Mg Doping: Experimen...

Abstract. Doped ZnO nanostructures have shown great potential for solar energy applications. Considering the compatible ionic radius, Mg atoms can be doped

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#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/acs… @USCChemistry @JPC Letters
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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/acs… @USCChemistry @acsnano #nonadiabatic #tddft
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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/acs… @USCChemistry @JPC Lett

Substrate-Selective Adhesion of Metal Nanoparticles to Graphene Devices

Abstract. Nanostructured electronic devices, such as those based on graphene, are typically grown on top of the insulator SiO2. Their exposure to a flux of

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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/acs… @USCChemistry @JPhysChem Lett #tddft

Halide Vacancies Create No Charge Traps on Lead Halide Perovskite Surfaces but Can Generate Deep...

Abstract. Metal halide perovskites (MHPs) have attracted attention because of their high optoelectronic performance that is fundamentally rooted in the unu

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#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. @USCChemistry @J_A_C_S #nonadiabatic #tddft
Chemistry News
@ChemistryNews19 Jun 2023
Just Published: Nuclear Quantum Effects Prolong Charge Carrier Lifetimes in Hybrid Organic–Inorganic Perovskites dx.doi.org/10.1021/jacs.3c04…

Nuclear Quantum Effects Prolong Charge Carrier Lifetimes in Hybrid Organic–Inorganic Perovskites

Abstract. Hybrid organic–inorganic perovskites (HOIPs) contain light hydrogen atoms that exhibit significant nuclear quantum effects (NQEs). We demonstrate

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Just Published: Nuclear Quantum Effects Prolong Charge Carrier Lifetimes in Hybrid Organic–Inorganic Perovskites dx.doi.org/10.1021/jacs.3c04…

Nuclear Quantum Effects Prolong Charge Carrier Lifetimes in Hybrid Organic–Inorganic Perovskites

Abstract. Hybrid organic–inorganic perovskites (HOIPs) contain light hydrogen atoms that exhibit significant nuclear quantum effects (NQEs). We demonstrate

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In collaboration, we have extended #nonadiabatic #MolecularDynamics and real-time #tddft to study periodic systems with multiple #kpoints for both #electrons and #phonons @USCChemistry @NatComputSci nature.com/articles/s43588-0… News&Views nature.com/articles/s43588-0… @NatureNV
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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/10.102… @NanoLetters @USCChemistry #nonadiabatic #tddft

Ultrafast Laser Control of Antiferromagnetic–Ferrimagnetic Switching in Two-Dimensional Ferromagn...

Abstract. Realizing ultrafast control of magnetization switching is of crucial importance for information processing and recording technology. Here, we exp

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#QuantumDot surfaces are #nonstoichiometric. #Surface composition and #passivation with #ligands have strong influence on electronic properties and #electronphonon relaxation. pubs.rsc.org/en/content/arti… @JMaterChem @USCChemistry #nonadiabatic #tddft
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#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 @TrendsChemistry authors.elsevier.com/a/1gm6h… @USCChemistry #nonadiabatic #tddft
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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/jac… @USC_Chemistry @J_A_C_S
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