Publications related to Quantum-centric computation of molecular excited states with extended sample-based quantum diagonalization

Related publications (7)

Roadmap on atomic-scale semiconductor devices

Spin states in semiconductors provide exceptionally stable and noise-resistant environments for qubits, positioning them as optimal candidates for reliable quantum computing technologies. The proposal to use nuclear and electronic spins of donor atoms in s ...

IOP Publishing Ltd2025

D-A-D- and A-A-D-Type Cyanopyridone Derivatives as a New Class of Hole-Transporting Materials for Perovskite Solar Cells

Mohammad Khaja Nazeeruddin

The present study focused on the development and characterization of four new low-cost hole-transporting materials (HTMs), ZZ01, DJ01, PR01, and PM01, designed based on the concepts of donor-acceptor-donor (D-A-D) or acceptor-acceptor-donor (A-A-D) for app ...

2024

Selective excitation of vibrations in a single molecule

Klaus Kern

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 vibrational fin ...

Nature Portfolio2024

Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials

Nicola Marzari, Iurii Timrov, Michele Kotiuga

Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient Li-ion batteries. Spinel-type cathode materials LixMn2O4 and LixMn1.5Ni0.5O4 are ...

2023

Persistence of Structural Distortion and Bulk Band Rashba Splitting in SnTe above Its Ferroelectric Critical Temperature

Jan Hugo Dil

The ferroelectric semiconductor alpha-SnTe has been regarded as a topological crystalline insulator, and the dispersion of its surface states has been intensively measured with angle-resolved photoemission spectroscopy (ARPES) over the past decade. However ...

2023

Push-Pull Effect of Terpyridine Substituted by Triphenylamine Motive-Impact of Viscosity, Polarity and Protonation on Molecular Optical Properties

Etienne Christophe Socie, Oliviero Cannelli

The introduction of an electron-donating triphenylamine motive into a 2,2',6',2''-terpyridine (terpy) moiety, a cornerstone molecular unit in coordination chemistry, opens new ways for a rational design of photophysical properties of organic and inorganic ...

MDPI2022

Influence of Dimensionality on the Charge Density Wave Phase of 2H-TaSe2

Helmuth Berger

Metallic transition metal dichalcogenides like tantalum diselenide (TaSe2) exhibit exciting behaviors at low temperatures, including the emergence of charge density wave (CDW) states. In this work, density functional theory (DFT) is used to catalog influen ...

WILEY-V C H VERLAG GMBH2022