Comparison of methods for calculating Franck–Condon factors beyond the harmonic approximation: how important are Duschinsky rotations?

Vibrationally Resolved Photoelectron Spectroscopy of Electronic Excited States of DNA Bases: Application to the à State of Thymine Cation

(2015) Majdi Hochlaf et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Transformation of potential energy surfaces for estimating isotopic shifts in anharmonic vibrational frequency calculations

(2014) Patrick Meier et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio ro-vibronic spectroscopy of SiCCl (X̃2Π)

(2014) Vincent Brites et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic structure and rovibrational properties of ZnOH in the X̃2A′ electronic state: A computational molecular spectroscopy study

(2014) Tsuneo Hirano et al.   JOURNAL OF CHEMICAL PHYSICS

Multi-reference vibration correlation methods

(2014) Florian Pfeiffer et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation and interpretation of vibronic absorption and fluorescence spectra of the first electronic nπ* transitions of pyridine and pyrimidine

(2014) G. N. Ten et al.   OPTICS AND SPECTROSCOPY

Franck–Condon factors—Computational approaches and recent developments

(2013) Raffaele Borrelli et al.   CANADIAN JOURNAL OF CHEMISTRY

Selected Aspects Concerning the Efficient Calculation of Vibrational Spectra beyond the Harmonic Approximation

(2013) Dominik Oschetzki et al.   CROATICA CHEMICA ACTA

Simulated photodetachment spectra of AlH2−

(2013) Daniel K. W. Mok et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: State-to-state photodissociation study by the two-color VUV-VUV laser pump-probe time-slice velocity-map-imaging-photoion method

(2013) Hong Gao et al.   JOURNAL OF CHEMICAL PHYSICS

A Robust and Effective Time-Independent Route to the Calculation of Resonance Raman Spectra of Large Molecules in Condensed Phases with the Inclusion of Duschinsky, Herzberg–Teller, Anharmonic, and Environmental Effects

(2013) Franco Egidi et al.   Journal of Chemical Theory and Computation

Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts

(2013) Gerald Knizia   Journal of Chemical Theory and Computation

Anharmonic Franck–Condon simulation of the absorption and fluorescence spectra for the low-lying S1 and S2 excited states of pyrimidine

(2012) Ling Yang et al.   CHEMICAL PHYSICS

Broad photoelectron spectrum and lowered electron affinity due to hydrogen in ZnOH: A joint experimental and theoretical study

(2012) I. Iordanov et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly Correlated Coupled Cluster Calculations for Molecules Containing Group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) Elements: Optimized Complementary Auxiliary Basis Sets for Valence and Core–Valence Basis Sets

(2012) J. Grant Hill et al.   Journal of Chemical Theory and Computation

Gas-Phase Synthesis and Structure of Monomeric ZnOH: A Model Species for Metalloenzymes and Catalytic Surfaces

(2012) Lindsay N. Zack et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Selected new developments in vibrational structure theory: potential construction and vibrational wave function calculations

(2012) Ove Christiansen   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Convergence of vibrational angular momentum terms within the Watson Hamiltonian

(2011) Michael Neff et al.   JOURNAL OF CHEMICAL PHYSICS

Configuration selection within vibrational multiconfiguration self-consistent field theory: Application to bridged lithium compounds

(2011) Sandra Heislbetz et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational multiconfiguration self-consistent field theory: Implementation and test calculations

(2010) Sandra Heislbetz et al.   JOURNAL OF CHEMICAL PHYSICS

Evidence for the Molecular Basis of Corrosion of Zinc Induced by Formic Acid using Sum Frequency Generation Spectroscopy

(2010) Jonas Hedberg et al.   Journal of Physical Chemistry Letters

Molecular Structural Information of the Atmospheric Corrosion of Zinc Studied by Vibrational Spectroscopy Techniques

(2010) Jonas Hedberg et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Molecular Structural Information of the Atmospheric Corrosion of Zinc Studied by Vibrational Spectroscopy Techniques

(2010) Jonas Hedberg et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Franck–Condon profiles in photodetachment-photoelectron spectra of and based on vibrational configuration interaction wavefunctions

(2010) Joonsuk Huh et al.   MOLECULAR PHYSICS

Toward large scale vibrational configuration interaction calculations

(2009) Michael Neff et al.   JOURNAL OF CHEMICAL PHYSICS

Erratum: “Toward large scale vibrational configuration interaction calculations” [J. Chem. Phys. 131, 124129 (2009)]

(2009) Michael Neff et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical spectroscopy of trans-HNNH+ and isotopomers

(2009) D. Lauvergnat et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory

(2009) Guntram Rauhut et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Calculation of the Photoelectron Spectra of the Hydroxycarbene Diradicals

(2009) Lucas Koziol et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Photodetachment-photoelectron spectroscopy of disulfanide: the ground and first excited electronic state of HS2 and DS2

(2009) Michaela Entfellner et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A theoretical study of the spectroscopic properties of the ground and first excited electronic state of HS2

(2008) Kirk A. Peterson et al.   CHEMICAL PHYSICS

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar

(2008) Kirk A. Peterson et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated RMP2 for high-spin open-shell reference states

(2008) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

Variational quantum approaches for computing vibrational energies of polyatomic molecules

(2008) Joel M Bowman et al.   MOLECULAR PHYSICS