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

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

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

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

Dynamical correlation between quantum entanglement and intramolecular energy in molecular vibrations: An algebraic approach

(2014) Hai-Ran Feng et al.   Chinese Physics B

Dynamical entanglement of stretching-stretching and stretching-bending vibrations in SO2

(2014) Liangjun Zhai et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

ExoMol molecular line lists V: the ro-vibrational spectra of NaCl and KCl

(2014) Emma J. Barton et al.   MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY

Orbital Entanglement in Bond-Formation Processes

(2013) Katharina Boguslawski et al.   Journal of Chemical Theory and Computation

Intramolecular energy transfer, entanglement, and decoherence in molecular systems

(2013) Liangjun Zhai et al.   PHYSICAL REVIEW A

On the basis set convergence of electron–electron entanglement measures: helium-like systems

(2013) Thomas S. Hofer   Frontiers in Chemistry

Quantum entanglement between electronic and vibrational degrees of freedom in molecules

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

Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine

(2012) Till Westermann et al.   JOURNAL OF CHEMICAL PHYSICS

First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy

(2012) Till Westermann 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

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

Electronic–nuclear entanglement in a conjugated polymer aggregate with a conical intersection: spectral signatures

(2012) Kinshuk Banerjee et al.   JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS

Two-frequency Jahn-Teller systems in circuit QED

(2012) Tekin Dereli et al.   PHYSICAL REVIEW A

Vibrational spectra and tripartite entanglement in hydrogen sulfide

(2012) Xi-Wen Hou et al.   PHYSICAL REVIEW A

Demonstration of Entanglement of Electrostatically Coupled Singlet-Triplet Qubits

(2012) M. D. Shulman et al.   SCIENCE

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

(2011) Takehiro Yonehara et al.   CHEMICAL REVIEWS

ESR and 1H-,19F-ENDOR/TRIPLE Study of Fluorinated Diphenylnitroxides as Synthetic Bus Spin-Qubit Radicals with Client Qubits in Solution

(2011) Tomohiro Yoshino et al.   Journal of Physical Chemistry Letters

New electron correlation theories for transition metal chemistry

(2011) Konrad H. Marti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

An unusually large nonadiabatic error in the BNB molecule

(2010) John F. Stanton   JOURNAL OF CHEMICAL PHYSICS

Multiple mode exciton-vibrational coupling in H-aggregates: Synergistic enhancement of the quantum yield

(2010) F. C. Spano et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum computing using rotational modes of two polar molecules

(2009) K. Mishima et al.   CHEMICAL PHYSICS

Quantum computing using molecular vibrational and rotational modes of the open-shell 14N16O molecule

(2009) K. Mishima et al.   CHEMICAL PHYSICS

Decoherence of intramolecular vibrational entanglement in polyatomic molecules

(2009) K. Mishima et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Molecular electron-spin quantum computers and quantum information processing: pulse-based electron magnetic resonance spin technology applied to matter spin-qubits

(2009) Kazunobu Sato et al.   JOURNAL OF MATERIALS CHEMISTRY

Quantum entanglement

(2009) Ryszard Horodecki et al.   REVIEWS OF MODERN PHYSICS

DYNAMICS OF ENTANGLEMENT FOR TWO-ELECTRON ATOMS

(2008) OMAR OSENDA et al.   INTERNATIONAL JOURNAL OF QUANTUM INFORMATION

Entanglement correlation in mixed states for anharmonic vibrations in ozone

(2008) Xi-Wen Hou et al.   OPTICS COMMUNICATIONS

Entanglement dynamics in a dispersively coupled qubit-oscillator system

(2008) D. Wahyu Utami et al.   PHYSICAL REVIEW A

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