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

The Importance of Motions that Accompany Those Occurring Along the Reaction Coordinate*

(2015) Jeffrey R. Reimers   AUSTRALIAN JOURNAL OF CHEMISTRY

Bond angle variations in XH3 [X = N, P, As, Sb, Bi]: the critical role of Rydberg orbitals exposed using a diabatic state model

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

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

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

A unified diabatic description for electron transfer reactions, isomerization reactions, proton transfer reactions, and aromaticity

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

The exact molecular wavefunction as a product of an electronic and a nuclear wavefunction

(2013) Lorenz S. Cederbaum   JOURNAL OF CHEMICAL PHYSICS

Nonadiabaticity in a Jahn-Teller system probed by absorption and resonance Raman scattering

(2013) K. Pae et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarking the Lithium-Thiophene Complex

(2012) Michael E. Harding et al.   CHEMPHYSCHEM

Quantum entanglement between electronic and vibrational degrees of freedom in molecules

(2012) Laura K. McKemmish et al.   JOURNAL OF CHEMICAL PHYSICS

Calibration-quality adiabatic potential energy surfaces for H3+ and its isotopologues

(2012) Michele Pavanello et al.   JOURNAL OF CHEMICAL PHYSICS

N(4S /2D)+N2: Accurate ab initio-based DMBE potential energy surfaces and surface-hopping dynamics

(2012) B. R. L. Galvão et al.   JOURNAL OF CHEMICAL PHYSICS

Non-adiabatic molecular dynamics with complex quantum trajectories. I. The diabatic representation

(2012) Noa Zamstein et al.   JOURNAL OF CHEMICAL PHYSICS

On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method

(2012) Kenichiro Saita et al.   JOURNAL OF CHEMICAL PHYSICS

How to recover Marcus theory with fewest switches surface hopping: Add just a touch of decoherence

(2012) Brian R. Landry et al.   JOURNAL OF CHEMICAL PHYSICS

Enhanced photoswitching of bridged azobenzene studied by nonadiabatic ab initio simulation

(2012) Marcus Böckmann et al.   JOURNAL OF CHEMICAL PHYSICS

Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction

(2012) Ali Abedi et al.   JOURNAL OF CHEMICAL PHYSICS

Quasi-diabatic representations of adiabatic potential energy surfaces coupled by conical intersections including bond breaking: A more general construction procedure and an analysis of the diabatic representation

(2012) Xiaolei Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

On the quantum theory of molecules

(2012) Brian T. Sutcliffe et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Nonadiabatic dynamics theory

(2012) John C. Tully   JOURNAL OF CHEMICAL PHYSICS

Taming the low-lying electronic states of FeH

(2012) Nathan J. DeYonker et al.   JOURNAL OF CHEMICAL PHYSICS

Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer

(2012) Felix Plasser et al.   JOURNAL OF CHEMICAL PHYSICS

Challenges for the Accurate Simulation of Anisotropic Charge Mobilities through Organic Molecular Crystals: The β Phase of mer-Tris(8-hydroxyquinolinato)aluminum(III) (Alq3) Crystal

(2012) Shiwei Yin et al.   Journal of Physical Chemistry C

Quantum effects in biological electron transfer

(2012) Aurélien de la Lande et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computational studies of photophysical properties of porphin, tetraphenylporphyrin and tetrabenzoporphyrin

(2012) Rashid R. Valiev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Long-range asymptotic expansion of the diagonal Born–Oppenheimer correction

(2011) Michał Przybytek et al.   CHEMICAL PHYSICS

Fundamental Approaches to Nonadiabaticity: Toward a Chemical Theory beyond the Born–Oppenheimer Paradigm

(2011) Takehiro Yonehara et al.   CHEMICAL REVIEWS

Comparison of the experimental, semi-experimental and ab initio equilibrium structures of acetylene: Influence of relativisitic effects and of the diagonal Born–Oppenheimer corrections

(2011) J. Liévin et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate ab initio determination of the adiabatic potential energy function and the Born–Oppenheimer breakdown corrections for the electronic ground state of LiH isotopologues

(2011) Filip Holka et al.   JOURNAL OF CHEMICAL PHYSICS

High-level ab initio potential energy surfaces and vibrational energies of H2CS

(2011) Andrey Yachmenev et al.   JOURNAL OF CHEMICAL PHYSICS

Transmission Coefficients for Chemical Reactions with Multiple States: Role of Quantum Decoherence

(2011) Aurélien de la Lande et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Influences of molecular packing on the charge mobility of organic semiconductors: from quantum charge transfer rate theory beyond the first-order perturbation

(2011) Guangjun Nan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Charge transfer in collisions of the effectively-one-electron isocharged ions Si3+,C3+, andO3+with atomic hydrogen

(2011) N. L. Guevara et al.   PHYSICAL REVIEW A

Long-lived long-distance photochemically induced spin-polarized charge separation in β,β′-pyrrolic fused ferrocene-porphyrin-fullerene systems

(2011) Sai-Ho Lee et al.   Chemical Science

The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics

(2010) Troy Van Voorhis et al.   Annual Review of Physical Chemistry

Fluctuations in Biological and Bioinspired Electron-Transfer Reactions

(2010) Spiros S. Skourtis et al.   Annual Review of Physical Chemistry

Electron transfer in biological systems

(2010) Sven Larsson   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

An unusually large nonadiabatic error in the BNB molecule

(2010) John F. Stanton   JOURNAL OF CHEMICAL PHYSICS

Performance of W4 theory for spectroscopic constants and electrical properties of small molecules

(2010) Amir Karton et al.   JOURNAL OF CHEMICAL PHYSICS

The barrier height, unimolecular rate constant, and lifetime for the dissociation of HN2

(2010) Uğur Bozkaya et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Vibrational Frequencies of Borane and Its Isotopologues

(2010) Patrick Meier et al.   Journal of Chemical Theory and Computation

Reaction Force and Its Link to Diabatic Analysis: A Unifying Approach to Analyzing Chemical Reactions

(2010) Peter Politzer et al.   Journal of Physical Chemistry Letters

Ab initiocalculation of the 66 low-lying electronic states of HeH+: adiabatic and diabatic representations

(2010) Jérôme Loreau et al.   JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS

Symmetry forbidden vibronic spectra and internal conversion in benzene

(2010) Jun Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Sub-meV accuracy in first-principles computations of the ionization potentials and electron affinities of the atoms H to Ne

(2010) Wim Klopper et al.   PHYSICAL REVIEW A

Exact Factorization of the Time-Dependent Electron-Nuclear Wave Function

(2010) Ali Abedi et al.   PHYSICAL REVIEW LETTERS

Nonadiabatic corrections to rovibrational levels of H2

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

Quasidiabatic states described by coupled-cluster theory

(2009) Takatoshi Ichino et al.   JOURNAL OF CHEMICAL PHYSICS

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

On the Validity of the Born−Oppenheimer Separation and the Accuracy of Diagonal Corrections in Anharmonic Molecular Vibrations†

(2009) So Hirata et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Is the adiabatic approximation sufficient to account for the post-Born–Oppenheimer effects on molecular electric dipole moments?

(2009) Sandra L. Hobson et al.   MOLECULAR PHYSICS

Hund’s Paradox and the Collisional Stabilization of Chiral Molecules

(2009) Johannes Trost et al.   PHYSICAL REVIEW LETTERS

Reaction force constant and projected force constants of vibrational modes along the path of an intramolecular proton transfer reaction

(2008) Pablo Jaque et al.   CHEMICAL PHYSICS LETTERS

Semiempirical evaluation of post-Hartree–Fock diagonal-Born–Oppenheimer corrections for organic molecules

(2008) José R. Mohallem   JOURNAL OF CHEMICAL PHYSICS

Algorithmic decoherence time for decay-of-mixing non–Born–Oppenheimer dynamics

(2008) Shu Chun Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

The barrier height of the F+H2 reaction revisited: Coupled-cluster and multireference configuration-interaction benchmark calculations

(2008) Hans-Joachim Werner et al.   JOURNAL OF CHEMICAL PHYSICS

The vibronic level structure of the cyclopentadienyl radical

(2008) Takatoshi Ichino et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase SN2 Reaction of Acetate Ion with 1,2-Dichloroethane

(2008) Rosendo Valero et al.   Journal of Chemical Theory and Computation

Adiabatic Corrections to Density Functional Theory Energies and Wave Functions†

(2008) José R. Mohallem et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Polarization Energies in Oligoacene Semiconductor Crystals

(2008) Joseph E. Norton et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Towards a comprehensive model for the electronic and vibrational structure of the Creutz-Taube ion

(2007) J. R Reimers et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES