Charge transport in molecular materials: An assessment of computational methods

H Oberhofer, K Reuter, J Blumberger - Chemical reviews, 2017 - ACS Publications
The booming field of molecular electronics has fostered a surge of computational research
on electronic properties of organic molecular solids. In particular, with respect to a …

Quantum mechanical studies on the photophysics and the photochemistry of nucleic acids and nucleobases

R Improta, F Santoro, L Blancafort - Chemical reviews, 2016 - ACS Publications
The photophysics and photochemistry of DNA is of great importance due to the potential
damage of the genetic code by UV light. Quantum mechanical studies have played a key …

Electronic structure methods for the description of nonadiabatic effects and conical intersections

S Matsika - Chemical Reviews, 2021 - ACS Publications
Nonadiabatic effects are ubiquitous in photophysics and photochemistry, and therefore,
many theoretical developments have been made to properly describe them. Conical …

Equation-of-Motion Methods for the Calculation of Femtosecond Time-Resolved 4-Wave-Mixing and N-Wave-Mixing Signals

MF Gelin, L Chen, W Domcke - Chemical Reviews, 2022 - ACS Publications
Femtosecond nonlinear spectroscopy is the main tool for the time-resolved detection of
photophysical and photochemical processes. Since most systems of chemical interest are …

Adiabatic time-dependent density functional methods for excited state properties

F Furche, R Ahlrichs - The Journal of chemical physics, 2002 - pubs.aip.org
There is a broad interest in properties of electronic excited states ranging from spectroscopy
to photochemistry and biology. 1, 2 In fact, for a deeper understanding of most photophysical …

Ultrafast excited-state dynamics in nucleic acids

CE Crespo-Hernández, B Cohen, PM Hare… - Chemical …, 2004 - ACS Publications
The scope of this review is the nature and dynamics of the singlet excited electronic states
created in nucleic acids and their constituents by UV light. Interest in the UV photochemistry …

[BUCH][B] Multidimensional quantum dynamics: MCTDH theory and applications

HD Meyer, F Gatti, GA Worth - 2009 - books.google.com
The first book dedicated to this new and powerful computational method begins with a
comprehensive description of MCTDH and its theoretical background. There then follows a …

Beyond Born-Oppenheimer: molecular dynamics through a conical intersection

GA Worth, LS Cederbaum - Annu. Rev. Phys. Chem., 2004 - annualreviews.org
▪ Abstract Nonadiabatic effects play an important role in many areas of physics and
chemistry. The coupling between electrons and nuclei may, for example, lead to the …

Coherence in Chemistry: Foundations and Frontiers

JD Schultz, JL Yuly, EA Arsenault, K Parker… - Chemical …, 2024 - ACS Publications
Coherence refers to correlations in waves. Because matter has a wave-particle nature, it is
unsurprising that coherence has deep connections with the most contemporary issues in …

Role of conical intersections in molecular spectroscopy and photoinduced chemical dynamics

W Domcke, DR Yarkony - Annual review of physical chemistry, 2012 - annualreviews.org
This review describes how conical intersections affect measured molecular spectra and
simple photofragmentation processes. We consider excitations that result in electron …