Related references
Note: Only part of the references are listed.The Importance of Motions that Accompany Those Occurring Along the Reaction Coordinate
Jeffrey R. Reimers
AUSTRALIAN JOURNAL OF CHEMISTRY (2015)
Bond angle variations in XH3 [X = N, P, As, Sb, Bi]: the critical role of Rydberg orbitals exposed using a diabatic state model
Jeffrey R. Reimers et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Electron-vibration entanglement in the Born-Oppenheimer description of chemical reactions and spectroscopy
Laura K. McKemmish et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
A unified diabatic description for electron transfer reactions, isomerization reactions, proton transfer reactions, and aromaticity
Jeffrey R. Reimers et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Benchmarking the Lithium-Thiophene Complex
Michael E. Harding et al.
CHEMPHYSCHEM (2013)
The exact molecular wavefunction as a product of an electronic and a nuclear wavefunction
Lorenz S. Cederbaum
JOURNAL OF CHEMICAL PHYSICS (2013)
Nonadiabaticity in a Jahn-Teller system probed by absorption and resonance Raman scattering
K. Pae et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Long-range asymptotic expansion of the diagonal Born-Oppenheimer correction
Michal Przybytek et al.
CHEMICAL PHYSICS (2012)
Fundamental Approaches to Nonadiabaticity: Toward a Chemical Theory beyond the Born-Oppenheimer Paradigm
Takehiro Yonehara et al.
CHEMICAL REVIEWS (2012)
Calibration-quality adiabatic potential energy surfaces for H3+ and its isotopologues
Michele Pavanello et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
N(4S/2D)+N2: Accurate ab initio-based DMBE potential energy surfaces and surface-hopping dynamics
B. R. L. Galvao et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Non-adiabatic molecular dynamics with complex quantum trajectories. I. The diabatic representation
Noa Zamstein et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method
Kenichiro Saita et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
How to recover Marcus theory with fewest switches surface hopping: Add just a touch of decoherence
Brian R. Landry et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Enhanced photoswitching of bridged azobenzene studied by nonadiabatic ab initio simulation
Marcus Boeckmann et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction
Ali Abedi et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
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
Xiaolei Zhu et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
On the quantum theory of molecules
Brian T. Sutcliffe et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Perspective: Nonadiabatic dynamics theory
John C. Tully
JOURNAL OF CHEMICAL PHYSICS (2012)
Taming the low-lying electronic states of FeH
Nathan J. DeYonker et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer
Felix Plasser et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
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
Shiwei Yin et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
Quantum effects in biological electron transfer
Aurelien de la Lande et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Computational studies of photophysical properties of porphin, tetraphenylporphyrin and tetrabenzoporphyrin
Rashid R. Valiev et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Long-lived long-distance photochemically induced spin-polarized charge separation in β,β′-pyrrolic fused ferrocene-porphyrin-fullerene systems
Sai-Ho Lee et al.
CHEMICAL SCIENCE (2012)
Comparison of the experimental, semi-experimental and ab initio equilibrium structures of acetylene: Influence of relativisitic effects and of the diagonal Born-Oppenheimer corrections
J. Lievin et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Accurate ab initio determination of the adiabatic potential energy function and the Born-Oppenheimer breakdown corrections for the electronic ground state of LiH isotopologues
Filip Holka et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
High-level ab initio potential energy surfaces and vibrational energies of H2CS
Andrey Yachmenev et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Quantum entanglement between electronic and vibrational degrees of freedom in molecules
Laura K. McKemmish et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Accurate Vibrational Frequencies of Borane and Its Isotopologues
Patrick Meier et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Transmission Coefficients for Chemical Reactions with Multiple States: Role of Quantum Decoherence
Aurelien de la Lande et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
Influences of molecular packing on the charge mobility of organic semiconductors: from quantum charge transfer rate theory beyond the first-order perturbation
Guangjun Nan et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Charge transfer in collisions of the effectively-one-electron isocharged ions Si3+, C3+, and O3+ with atomic hydrogen
N. L. Guevara et al.
PHYSICAL REVIEW A (2011)
The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics
Troy Van Voorhis et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 61 (2010)
Fluctuations in Biological and Bioinspired Electron-Transfer Reactions
Spiros S. Skourtis et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 61 (2010)
Electron transfer in biological systems
Sven Larsson
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)
An unusually large nonadiabatic error in the BNB molecule
John F. Stanton
JOURNAL OF CHEMICAL PHYSICS (2010)
Performance of W4 theory for spectroscopic constants and electrical properties of small molecules
Amir Karton et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
The barrier height, unimolecular rate constant, and lifetime for the dissociation of HN2
Ugur Bozkaya et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Reaction Force and Its Link to Diabatic Analysis: A Unifying Approach to Analyzing Chemical Reactions
Peter Politzer et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)
Ab initio calculation of the 66 low-lying electronic states of HeH+: adiabatic and diabatic representations
Jerome Loreau et al.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS (2010)
Symmetry forbidden vibronic spectra and internal conversion in benzene
Jun Li et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Sub-meV accuracy in first-principles computations of the ionization potentials and electron affinities of the atoms H to Ne
Wim Klopper et al.
PHYSICAL REVIEW A (2010)
Exact Factorization of the Time-Dependent Electron-Nuclear Wave Function
Ali Abedi et al.
PHYSICAL REVIEW LETTERS (2010)
Nonadiabatic corrections to rovibrational levels of H2
Krzysztof Pachucki et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Quasidiabatic states described by coupled-cluster theory
Takatoshi Ichino et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase S(N)2 Reaction of Acetate Ion with 1,2-Dichloroethane
Rosendo Valero et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Functional Representation for the Born-Oppenheimer Diagonal Correction and Born-Huang Adiabatic Potential Energy Surfaces for Isotopomers of H3
Steven L. Mielke et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
On the Validity of the Born-Oppenheimer Separation and the Accuracy of Diagonal Corrections in Anharmonic Molecular Vibrations
So Hirata et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Is the adiabatic approximation sufficient to account for the post-Born-Oppenheimer effects on molecular electric dipole moments?
Sandra L. Hobson et al.
MOLECULAR PHYSICS (2009)
Hund's Paradox and the Collisional Stabilization of Chiral Molecules
Johannes Trost et al.
PHYSICAL REVIEW LETTERS (2009)
Reaction force constant and projected force constants of vibrational modes along the path of an intramolecular proton transfer reaction
Pablo Jaque et al.
CHEMICAL PHYSICS LETTERS (2008)
Semiempirical evaluation of post-Hartree-Fock diagonal-Born-Oppenheimer corrections for organic molecules
Jose R. Mohallem
JOURNAL OF CHEMICAL PHYSICS (2008)
Algorithmic decoherence time for decay-of-mixing non-Born-Oppenheimer dynamics
Shu Chun Cheng et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
The barrier height of the F+H2 reaction revisited:: Coupled-cluster and multireference configuration-interaction benchmark calculations
Hans-Joachim Werner et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
The vibronic level structure of the cyclopentadienyl radical
Takatoshi Ichino et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Adiabatic corrections to density functional theory energies and wave functions
Jose R. Mohallem et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Polarization energies in oligoacene semiconductor crystals
Joseph E. Norton et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Towards a comprehensive model for the electronic and vibrational structure of the Creutz-Taube ion
Jeffrey R. Reimers et al.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2008)
PS13:: An open-source ab initio electronic structure package
T. Daniel Crawford et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
Perturbative treatment of the electron-correlation contribution to the diagonal Born-Oppenheimer correction
Attila Tajti et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Which masses are vibrating or rotating in a molecule?
Werner Kutzelnigg
MOLECULAR PHYSICS (2007)
Photoinduced electron transfer in a beta,beta '-pyrrolic fused ferrocene-(zinc porphyrin)-fullerene
David Curiel et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
Charge transport in organic semiconductors
Veaceslav Coropceanu et al.
CHEMICAL REVIEWS (2007)
Analytic calculation of the diagonal Born-Oppenheimer correction within configuration-interaction and coupled-cluster theory
Juergen Gauss et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Dynamics of nonadiabatic chemical reactions
Hiroki Nakamura
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Excited-state mixed valence in transition metal complexes
Edward A. Plummer et al.
INORGANIC CHEMISTRY (2006)
Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions
Jingzhi Pu et al.
CHEMICAL REVIEWS (2006)
Direct calculation of coupled diabatic potential-energy surfaces for ammonia and mapping of a four-dimensional conical intersection seam
S Nangia et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
A priori evaluation of the solvent contribution to the reorganization energy accompanying intramolecular electron transfer: Predicting the nature of the Creutz-Taube ion
JR Reimers et al.
CHEMICAL PHYSICS (2005)
Electron transfer through time dependent bridges: Differences between Franck-Condon and Born-Oppenheimer breakdown
A Teklos et al.
CHEMICAL PHYSICS (2005)
Electronic decoherence time for non-Born-Oppenheimer trajectories
AW Jasper et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Benchmark calculations of the complete configuration-interaction limit of Born-Oppenheimer diagonal corrections to the saddle points of isotopomers of the H+H2 reaction -: art. no. 224313
SL Mielke et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Decoherence effects in reactive scattering
HY Han et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Unified description of the electrochemical, charge distribution, and spectroscopic properties of the special-pair radical cation in bacterial photosynthesis
JR Reimers et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Hamiltonian operators including both symmetric and antisymmetric vibrational modes for vibronic coupling and intervalence charge-transfer applications
JR Reimers et al.
CHEMICAL PHYSICS (2004)
Non-Born-Oppenheimer trajectories with self-consistent decay of mixing
CY Zhu et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Ab initio calculations of coupled potential energy surfaces for the Cl(P-2(3/2),P-2(1/2))+H-2 reaction
G Capecehi et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2004)
Electronically non-adiabatic interactions of molecules at metal surfaces: Can we trust the Born-Oppenheimer approximation for surface chemistry?
AM Wodtke et al.
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2004)
The electronic non-adiabatic coupling matrix:: A numerical study of the curl condition and the quantization condition employing the Mathieu equation
T Vertesi et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Relative likelihood of encountering conical intersections and avoided intersections on the potential energy surfaces of polyatomic molecules
DG Truhlar et al.
PHYSICAL REVIEW A (2003)
Modeling the bacterial photosynthetic reaction center. VII. Full simulation of the intervalence hole-transfer absorption spectrum of the special-pair radical cation
Jeffrey R. R. Reimers et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Modelling the bacterial photosynthetic reaction center. VI. Use of density-functional theory to determine the nature of the vibronic coupling between the four lowest-energy electronic states of the special-pair radical cation
JR Reimers et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Modeling the bacterial photosynthetic reaction center. VII. Full simulation of the intervalence hole-transfer absorption spectrum of the special-pair radical cation
JR Reimers et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Pump-probe photoionization study of the passage and bifurcation of a quantum wave packet across an avoided crossing
Y Arasaki et al.
PHYSICAL REVIEW LETTERS (2003)
The diagonal Born-Oppenheimer correction beyond the Hartree-Fock approximation
EF Valeev et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Direct diabatization of electronic states by the fourfold way. II. Dynamical correlation and rearrangement processes
H Nakamura et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Exact solutions for the two-site Holstein model
RS Han et al.
PHYSICAL REVIEW B (2002)
Vibrational coherence due to promoting mode activity in the relaxation dynamics of the class III mixed-valence molecule [Ru2TIEDCl4]+
TW Marin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Properties of nonadiabatic couplings and the generalized Born-Oppenheimer approximation
BK Kendrick et al.
CHEMICAL PHYSICS (2002)
A microscopic basis for the global appearance of energy landscapes
DJ Wales
SCIENCE (2001)
Modern aspects of the Jahn-Teller effect theory and applications to molecular problems
IB Bersuker
CHEMICAL REVIEWS (2001)
Complete electron nuclear dynamics
E Deumens et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Beyond the potential energy surface:: Ab initio corrections to the Born-Oppenheimer approximation for H2O
DW Schwenke
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
The low-lying excited states of pyridine
ZL Cai et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Correlation between molecular packing and optical properties in different crystalline polymorphs and amorphous thin films of mer-tris(8-hydroxyquinoline)aluminum(III)
M Brinkmann et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)