Cis (configuration Interaction Singles) - Nanotechnology

Relevant Publications

Complex potential energy surfaces with projected CAP technique: Vibrational excitation of N2.

Issue Release: 2024

Double configuration interaction singles: Scalable and size-intensive approach for orbital relaxation in excited states and bond-dissociation.

Issue Release: 2024

Surface hopping simulations on charge photogeneration in conjugated polymers.

Issue Release: 2024

General Spin-Restricted Open-Shell Configuration Interaction Approach: Application to Metal K-Edge X-ray Absorption Spectra of Ferro- and Antiferromagnetically Coupled Dimers.

Issue Release: 2024

WFOT: A Wave Function Overlap Tool between Single- and Multi-Reference Electronic Structure Methods for Spectroscopy Simulation.

Issue Release: 2024

The relationship between structure and excited-state properties in polyanilines from geminal-based methods.

Issue Release: 2023

Surface hopping simulations on charge separation in an organic donor-acceptor system.

Issue Release: 2023

On the iterative diagonalization of matrices in quantum chemistry: Reconciling preconditioner design with Brillouin-Wigner perturbation theory.

Issue Release: 2023

Charge transfer excitons in π-stacked thiophene oligomers and P3[Alkyl]T crystals: CIS calculations and electroabsorption spectroscopy.

Issue Release: 2022

Time-Dependent Second-Order Green\'s Function Theory for Neutral Excitations.

Issue Release: 2022

Methods to Calculate Electronic Excited-State Dynamics for Molecules on Large Metal Clusters with Many States: Ensuring Fast Overlap Calculations and a Robust Choice of Phase.

Issue Release: 2022

Do any types of double-hybrid models render the correct order of excited state energies in inverted singlet-triplet emitters?

Issue Release: 2022

Many-electron dynamics in laser-driven molecules: wavefunction theory density functional theory.

Issue Release: 2021

Time-Dependent Density Functional Theory Study of Copper(II) Oxo Active Sites for Methane-to-Methanol Conversion in Zeolites.

Issue Release: 2021

Gaussian-Type Orbital Calculations for High Harmonic Generation in Vibrating Molecules: Benchmarks for H.

Issue Release: 2021

Evidence of Skewness and Sub-Gaussian Character in Temperature-Dependent Distributions of One Million Electronic Excitation Energies in PbS Quantum Dots.

Issue Release: 2020

Excitonic Coupling on a Heliobacterial Symmetrical Type-I Reaction Center: Comparison with Photosystem I.

Issue Release: 2020

Photoinduced Vibrations Drive Ultrafast Structural Distortion in Lead Halide Perovskite.

Issue Release: 2020

Exchange Repulsion in Quantum Mechanical/Effective Fragment Potential Excitation Energies: Beyond Polarizable Embedding.

Issue Release: 2020

Spin multiplicity effects in doublet singlet emission: the photophysical consequences of a single electron.

Issue Release: 2020

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