Potential-Energy Surfaces, the Born-Oppenheimer Approximations, and the Franck-Condon Principle: Back to the Roots

Vibrational states of the triplet electronic state of H3+. The role of non-adiabatic Jahn–Teller coupling

(2015) Alexander Alijah et al.   CHEMICAL PHYSICS

Novel aspects of the Jahn–Teller effect in molecular and solid-state systems

(2015) Wolfgang E. Ernst et al.   CHEMICAL PHYSICS

Theoretical assignment of the Clements bands of SO2

(2015) Camille Lévêque et al.   CHEMICAL PHYSICS

The vibrational Jahn–Teller effect in E ⊗ e systems

(2015) Bishnu P. Thapaliya et al.   CHEMICAL PHYSICS

Molecular electronic spectroscopy: from often neglected fundamental principles to limitations of state-of-the-art computational methods

(2015) Heinz Mustroph et al.   COLORATION TECHNOLOGY

A generalized force-modified potential energy surface for mechanochemical simulations

(2015) Gopinath Subramanian et al.   JOURNAL OF CHEMICAL PHYSICS

Modeling Cusps in Adiabatic Potential Energy Surfaces

(2015) B. R. L. Galvão et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electron–vibration entanglement in the Born–Oppenheimer description of chemical reactions and spectroscopy

(2015) Laura K. McKemmish et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born–Oppenheimer breakdown corrections

(2015) Jeffrey R. Reimers et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effect of vibronic interactions on molecular structures determined by gas electron diffraction

(2015) Anatoly A. Ischenko   STRUCTURAL CHEMISTRY

Simulation of the single-vibronic-level emission spectrum of HPS

(2014) Daniel K. W. Mok et al.   JOURNAL OF CHEMICAL PHYSICS

First principles molecular dynamics without self-consistent field optimization

(2014) Petros Souvatzis et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0–0 Electronic Excitation Energies

(2014) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Electronic Absorption Spectra and Solvatochromic Shifts by the Vertical Excitation Model: Solvated Clusters and Molecular Dynamics Sampling

(2014) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Dye chemistry with time-dependent density functional theory

(2014) Adèle D. Laurent et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Coherent Control of Ultracold Photoassociation

(2012) Christiane P. Koch et al.   CHEMICAL REVIEWS

Das Franck-Condon-Prinzip

(2011) Heinz Mustroph et al.   CHEMIE IN UNSERER ZEIT

Progress and Challenges in the Calculation of Electronic Excited States

(2011) Leticia González et al.   CHEMPHYSCHEM

Kinetics of the reaction of the heaviest hydrogen atom with H2, the 4Heμ + H2 → 4HeμH + H reaction: Experiments, accurate quantal calculations, and variational transition state theory, including kinetic isotope effects for a factor of 36.1 in isotopic mass

(2011) Donald G. Fleming et al.   JOURNAL OF CHEMICAL PHYSICS

Kinetic Isotope Effects for the Reactions of Muonic Helium and Muonium with H2

(2011) D. G. Fleming et al.   SCIENCE

A conceptually improved TD-DFT approach for predicting the maximum absorption wavelength of cyanine dyes

(2010) Kamel Meguellati et al.   DYES AND PIGMENTS

Combined Experimental and Theoretical Study of the Vibronic Spectra of Perylenecarboximides

(2010) Florian P. Diehl et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Rovibrational levels of HD

(2010) Krzysztof Pachucki et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nonadiabatic corrections to rovibrational levels of H2

(2009) Krzysztof Pachucki et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical Determination of the Dissociation Energy of Molecular Hydrogen

(2009) Konrad Piszczatowski et al.   Journal of Chemical Theory and Computation

Functional Representation for the Born−Oppenheimer Diagonal Correction and Born−Huang Adiabatic Potential Energy Surfaces for Isotopomers of H3†

(2009) Steven L. Mielke et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A New Class of Cyanine-like Dyes with Large Bond-Length Alternation

(2009) Shino Ohira et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY