☆ 4.6 Article

Diabatic States of Molecules

JOURNAL OF PHYSICAL CHEMISTRY A (2022)

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Classical Valence Bond Approach by Modern Methods

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CHEMICAL REVIEWS (2011)

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Analytic derivative couplings between configuration-interaction-singles states with built-in electron-translation factors for translational invariance

Shervin Fatehi et al.

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Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients

Toru Shiozaki et al.

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Extended multi-configuration quasi-degenerate perturbation theory: The new approach to multi-state multi-reference perturbation theory

Alexander A. Granovsky

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Communication: Standard surface hopping predicts incorrect scaling for Marcus' golden-rule rate: The decoherence problem cannot be ignored

Brian R. Landry et al.

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Diabatization Schemes for Generating Charge-Localized Electron-Proton Vibronic States in Proton-Coupled Electron Transfer Systems

Andrew Sirjoosingh et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

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Proton-Coupled Electron Transfer versus Hydrogen Atom Transfer: Generation of Charge-Localized Diabatic States

Andrew Sirjoosingh et al.

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Exciton Dissociation at Thiophene/Fullerene Interfaces: The Electronic Structures and Quantum Dynamics

Hiroyuki Tamura et al.

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High-dimensional ab initio potential energy surfaces for reaction dynamics calculations

Joel M. Bowman et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

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Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations

Joerg Behler

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

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

Troy Van Voorhis et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 61 (2010)

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Toward eliminating the electronic structure bottleneck in nonadiabatic dynamics on the fly: An algorithm to fit nonlocal, quasidiabatic, coupled electronic state Hamiltonians based on ab initio electronic structure data

Xiaolei Zhu et al.

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Ultrafast photodynamics of furan

Takao Fuji et al.

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Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization

Zhen Xie et al.

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Experimental probing of conical intersection dynamics in the photodissociation of thioanisole

Jeong Sik Lim et al.

NATURE CHEMISTRY (2010)

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Revised Born-Oppenheimer approach and a reprojection method for inelastic collisions

Andrey K. Belyaev

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The Electronic Couplings in Electron Transfer and Excitation Energy Transfer

Chao-Ping Hsu

ACCOUNTS OF CHEMICAL RESEARCH (2009)

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Permutationally invariant potential energy surfaces in high dimensionality

Bastiaan J. Braams et al.

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2009)

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On the determination of optimized, fully quadratic, coupled state quasidiabatic Hamiltonians for determining bound state vibronic spectra

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The initial and final states of electron and energy transfer processes: Diabatization as motivated by system-solvent interactions

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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.

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Quantum Darwinism

Wojciech Hubert Zurek

NATURE PHYSICS (2009)

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A new formulation of the phase change approach in the theory of conical intersections

Stefano Vanni et al.

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Mixed quantum-classical equilibrium: Surface hopping

J. R. Schmidt et al.

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Born-Oppenheimer approximation and beyond for time-dependent electronic processes

L. S. Cederbaum

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Determining quasidiabatic coupled electronic state Hamiltonians using derivative couplings: A normal equations based method

Brian N. Papas et al.

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Constructing diabatic states from adiabatic states: Extending generalized Mulliken-Hush to multiple charge centers with Boys localization

Joseph E. Subotnik et al.

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Adiabatic states derived from a spin-coupled diabatic transformation:: Semiclassical trajectory study of photodissociation of HBr and the construction of potential curves for LiBr+

Rosendo Valero et al.

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On the Construction of Diabatic and Adiabatic Potential Energy Surfaces Based on Ab Initio Valence Bond Theory

Lingchun Song et al.

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Characterization of the short-range couplings in excitation energy transfer

Chao-Ping Hsu et al.

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A unified perspective on the hydrogen atom transfer and proton-coupled electron transfer mechanisms in terms of topographic features of the ground and excited potential energy surfaces as exemplified by the reaction between phenol and radicals

Oksana Tishchenko et al.

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Ab initio molecular dynamics of hydrogen dissociation on metal surfaces using neural networks and novelty sampling

Jeffery Ludwig et al.

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On the vibronic coupling approximation: A generally applicable approach for determining fully quadratic quasidiabatic coupled electronic state Hamiltonians

Michael S. Schuurman et al.

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A diabatic representation including both valence nonadiabatic interactions and spin-orbit effects for reaction dynamics

Rosendo Valero et al.

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Block-localized wavefunction (BLW) method at the density functional theory (DFT) level

Yirong Mo et al.

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Improved direct diabatization and coupled potential energy surfaces for the photodissociation of ammonia

Zhen Hua Li et al.

THEORETICAL CHEMISTRY ACCOUNTS (2007)

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H and other transfers in enzymes and in solution: Theory and computations, a unified view. 2. Applications to experiment and computations

R. A. Marcus

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Generalized neural-network representation of high-dimensional potential-energy surfaces

Joerg Behler et al.

PHYSICAL REVIEW LETTERS (2007)

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Valence bond theory for chemical dynamics

Donald G. Truhlar

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Nonadiabatic effects in C-Br bond scission in the photodissociation of bromoacetyl chloride

Rosendo Valero et al.

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Extracting electron transfer coupling elements from constrained density functional theory

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Direct calculation of electron transfer parameters through constrained density functional theory

Qin Wu et al.

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The role of πσ* excited states in the photodissociation of heteroaromatic molecules

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Photoionization-induced dynamics of ammonia:: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation

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Direct calculation of coupled diabatic potential-energy surfaces for ammonia and mapping of a four-dimensional conical intersection seam

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Experimental and quantum dynamical study on an asymmetric insertion reaction:: State-to-state dynamics of O(1D)+HD(1Σg+,υ'=0,j'=0)→OH(2Π,υ'',N'')+D(2S)

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Characterization of the conical intersection of the visual pigment rhodopsin at the CASPT2//CASSCF/AMBER level of theory

PB Coto et al.

MOLECULAR PHYSICS (2006)

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Non-Born-Oppenheimer molecular dynamics

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Escape from the double cone: Optimized descriptions of the seam space using gateway modes

DR Yarkony

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Mixed quantum-classical equilibrium

PV Parandekar et al.

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Non-Born-Oppenheimer trajectories with self-consistent decay of mixing

CY Zhu et al.

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Effects of higher order Jahn-Teller coupling on the nuclear dynamics

A Viel et al.

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Consistency of the Adiabatic Theorem

M. S. Sarandy et al.

QUANTUM INFORMATION PROCESSING (2004)

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Coherent switching with decay of mixing: An improved treatment of electronic coherence for non-Born-Oppenheimer trajectories

CY Zhu et al.

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A novel algorithm for non-adiabatic direct dynamics using variational Gaussian wavepackets

GA Worth et al.

FARADAY DISCUSSIONS (2004)

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Regularized diabatic states and quantum dynamics on intersecting potential energy surfaces

H Koppel

FARADAY DISCUSSIONS (2004)

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Introductory lecture: Nonadiabatic effects in chemical dynamics

AW Jasper et al.

FARADAY DISCUSSIONS (2004)

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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)

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Decoherence, einselection, and the quantum origins of the classical

WH Zurek

REVIEWS OF MODERN PHYSICS (2003)

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Extension of the fourfold way for calculation of global diabatic potential energy surfaces of complex, multiarrangement, non-Born-Oppenheimer systems:: Application to HNCO(S0,S1)

H Nakamura et al.

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Construction of electronic diabatic states within a molecular orbital scheme

A Troisi et al.

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Improved treatment of momentum at classically forbidden electronic transitions in trajectory surface hopping calculations

AW Jasper et al.

CHEMICAL PHYSICS LETTERS (2003)

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A new ab initio potential energy surface describing acetylene/vinylidene isomerization

SL Zou et al.

CHEMICAL PHYSICS LETTERS (2003)

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Direct diabatization of electronic states by the fourfold way. II. Dynamical correlation and rearrangement processes

H Nakamura et al.

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Fragment charge difference method for estimating donor-acceptor electronic coupling:: Application to DNA π-stacks

AA Voityuk et al.

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Optical transitions of symmetrical mixed-valence systems in the Class II-III transition regime

BS Brunschwig et al.

CHEMICAL SOCIETY REVIEWS (2002)

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Theoretical study of the validity of the Born-Oppenheimer approximation in the Cl+H2→HCl+H reaction

MH Alexander et al.

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The dependence of nonadiabatic couplings on the origin of electron coordinates

AK Belyaev et al.

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Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions

AW Jasper et al.

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An optimal adiabatic-to-diabatic transformation of the 1 2A′ and 2 2A′ states of H3

R Abrol et al.

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The direct calculation of diabatic states based on configurational uniformity

H Nakamura et al.

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Photodissociation of LiFH and NaFH van der Waals complexes: A semiclassical trajectory study

AW Jasper et al.

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Direct semiclassical simulation of photochemical processes with semiempirical wave functions

G Granucci et al.

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A natural decay of mixing algorithm for non-Born-Oppenheimer trajectories

MD Hack et al.

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On the nonexistence of strictly diabatic molecular electronic bases

BK Kendrick et al.

CHEMICAL PHYSICS LETTERS (2000)

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Conical intersections induced by repulsive 1πσ* states in planar organic molecules:: malonaldehyde, pyrrole and chlorobenzene as photochemical model systems

AL Sobolewski et al.

CHEMICAL PHYSICS (2000)

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Nonadiabatic trajectories at an exhibition

MD Hack et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2000)

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Do semiclassical trajectory theories provide an accurate picture of radiationless decay for systems with accessible surface crossings?

MD Hack et al.

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