New Gradient Correction Scheme for Electronically Nonadiabatic Dynamics Involving Multiple Spin States

Decoherence and Its Role in Electronically Nonadiabatic Dynamics

(2023) Yinan Shu et al.   Journal of Chemical Theory and Computation

Direct Nonadiabatic Dynamics of Ammonia with Curvature-Driven Coherent Switching with Decay of Mixing and with Fewest Switches with Time Uncertainty: An Illustration of Population Leaking in Trajectory Surface Hopping Due to Frustrated Hops

(2023) Xiaorui Zhao et al.   Journal of Chemical Theory and Computation

Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping

(2022) Yinan Shu et al.   Journal of Chemical Theory and Computation

Diabatic States of Molecules

(2022) Yinan Shu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Generalized Ab Initio Nonadiabatic Dynamics Simulation Methods from Molecular to Extended Systems

(2022) Bin-Bin Xie et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Intersystem Crossings in Late-Row Elements: A Perspective

(2022) Andrew J. S. Valentine et al.   Journal of Physical Chemistry Letters

Direct coherent switching with decay of mixing for intersystem crossing dynamics of thioformaldehyde: The effect of decoherence

(2021) Linyao Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Velocity Adjustment in Surface Hopping: Ethylene as a Case Study of the Maximum Error Caused by Direction Choice

(2021) Mario Barbatti   Journal of Chemical Theory and Computation

Electronic Structure Methods for the Description of Nonadiabatic Effects and Conical Intersections

(2021) Spiridoula Matsika   CHEMICAL REVIEWS

Surface Hopping Dynamics on Vibronic Coupling Models

(2021) J. Patrick Zobel et al.   ACCOUNTS OF CHEMICAL RESEARCH

Intersystem crossing and internal conversion dynamics with GAIMS-TeraChem: Excited state relaxation in 2-cyclopentenone

(2021) Saikat Mukherjee et al.   JOURNAL OF CHEMICAL PHYSICS

Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials

(2020) Tammie R. Nelson et al.   CHEMICAL REVIEWS

Implementation of Coherent Switching with Decay of Mixing into the SHARC Program

(2020) Yinan Shu et al.   Journal of Chemical Theory and Computation

Conical Intersections at the Nanoscale: Molecular Ideas for Materials

(2019) Benjamin G. Levine et al.   Annual Review of Physical Chemistry

Up to a Sign. The Insidious Effects of Energetically Inaccessible Conical Intersections on Unimolecular Reactions

(2019) Changjian Xie et al.   ACCOUNTS OF CHEMICAL RESEARCH

Spin-Vibronic Mechanism for Intersystem Crossing

(2018) Thomas J. Penfold et al.   CHEMICAL REVIEWS

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

(2018) Rachel Crespo-Otero et al.   CHEMICAL REVIEWS

Ab Initio Nonadiabatic Quantum Molecular Dynamics

(2018) Basile F. E. Curchod et al.   CHEMICAL REVIEWS

Mechanism of Ultrafast Intersystem Crossing in 2-Nitronaphthalene

(2018) J. Patrick Zobel et al.   CHEMISTRY-A EUROPEAN JOURNAL

An efficient solution to the decoherence enhanced trivial crossing problem in surface hopping

(2018) Xin Bai et al.   JOURNAL OF CHEMICAL PHYSICS

Evidence for a vibrational phase-dependent isotope effect on the photochemistry of vision

(2018) C. Schnedermann et al.   Nature Chemistry

Ultrafast intersystem crossing for nitrophenols: ab initio nonadiabatic molecular dynamics simulation

(2018) Chao Xu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nonadiabatic dynamics: The SHARC approach

(2018) Sebastian Mai et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Nonadiabatic dynamics simulations on internal conversion and intersystem crossing processes in gold(i) compounds

(2018) Xiang-Yang Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Intersystem Crossing as a Key Component of the Nonadiabatic Relaxation Dynamics of Bithiophene and Terthiophene

(2018) Thomas Schnappinger et al.   Journal of Chemical Theory and Computation

Ultrafast Intersystem Crossing vs Internal Conversion in α-Diimine Transition Metal Complexes: Quantum Evidence

(2018) Maria Fumanal et al.   Journal of Physical Chemistry Letters

Analytical Derivative Coupling for Multistate CASPT2 Theory

(2017) Jae Woo Park et al.   Journal of Chemical Theory and Computation

Understanding Nonradiative Recombination through Defect-Induced Conical Intersections

(2017) Yinan Shu et al.   Journal of Physical Chemistry Letters

Trajectory Surface-Hopping Dynamics Including Intersystem Crossing in [Ru(bpy)3]2+

(2017) Andrew J. Atkins et al.   Journal of Physical Chemistry Letters

Communication: GAIMS—Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes

(2016) Basile F. E. Curchod et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Multiple Spawning Method for Intersystem Crossing Dynamics: Spin-Forbidden Transitions between 3B1 and 1A1 States of GeH2

(2016) Dmitry A. Fedorov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Recent Progress in Surface Hopping: 2011–2015

(2016) Linjun Wang et al.   Journal of Physical Chemistry Letters

Intersystem Crossing Pathways in the Noncanonical Nucleobase 2-Thiouracil: A Time-Dependent Picture

(2016) Sebastian Mai et al.   Journal of Physical Chemistry Letters

The origin of efficient triplet state population in sulfur-substituted nucleobases

(2016) Sebastian Mai et al.   Nature Communications

Accurate and efficient evaluation of transition probabilities at unavoided crossings in ab initio multiple spawning

(2015) Garrett A. Meek et al.   CHEMICAL PHYSICS

A general method to describe intersystem crossing dynamics in trajectory surface hopping

(2015) Sebastian Mai et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Communication: On the competition between adiabatic and nonadiabatic dynamics in vibrationally mediated ammonia photodissociation in its A band

(2015) Changjian Xie et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic Transition State Theory and Trajectory Surface Hopping Dynamics: Intersystem Crossing Between 3B1 and 1A1 States of SiH2

(2015) Ryan R. Zaari et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Internal Conversion and Vibrational Energy Redistribution in Chlorophyll A

(2015) Prathamesh M. Shenai et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Fewest Switches Surface Hopping in Liouville Space

(2015) Linjun Wang et al.   Journal of Physical Chemistry Letters

Non-adiabatic and intersystem crossing dynamics in SO2. II. The role of triplet states in the bound state dynamics studied by surface-hopping simulations

(2014) Sebastian Mai et al.   JOURNAL OF CHEMICAL PHYSICS

Generalized trajectory surface-hopping method for internal conversion and intersystem crossing

(2014) Ganglong Cui et al.   JOURNAL OF CHEMICAL PHYSICS

Multiconfiguration Pair-Density Functional Theory

(2014) Giovanni Li Manni et al.   Journal of Chemical Theory and Computation

Evaluation of the Time-Derivative Coupling for Accurate Electronic State Transition Probabilities from Numerical Simulations

(2014) Garrett A. Meek et al.   Journal of Physical Chemistry Letters

A Simple Solution to the Trivial Crossing Problem in Surface Hopping

(2014) Linjun Wang et al.   Journal of Physical Chemistry Letters

Ultrafast intersystem crossing dynamics in uracil unravelled by ab initio molecular dynamics

(2014) Martin Richter et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An overview of nonadiabatic dynamics simulations methods, with focus on the direct approach versus the fitting of potential energy surfaces

(2014) Maurizio Persico et al.   THEORETICAL CHEMISTRY ACCOUNTS

Artifacts due to trivial unavoided crossings in the modeling of photoinduced energy transfer dynamics in extended conjugated molecules

(2013) Tammie Nelson et al.   CHEMICAL PHYSICS LETTERS

Competing ultrafast intersystem crossing and internal conversion: a time resolved picture for the deactivation of 6-thioguanine

(2013) Lara Martínez-Fernández et al.   Chemical Science

Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory

(2013) Basile Curchod et al.   Open Physics

Role of Conical Intersections in Molecular Spectroscopy and Photoinduced Chemical Dynamics

(2012) Wolfgang Domcke et al.   Annual Review of Physical Chemistry

Photochemistry in a dense manifold of electronic states: Photodissociation of CH2ClBr

(2012) Rosendo Valero et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Nonadiabatic dynamics theory

(2012) John C. Tully   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

Analysis of State-Specific Vibrations Coupled to the Unidirectional Energy Transfer in Conjugated Dendrimers

(2012) Miguel A. Soler et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine

(2012) Martin Richter et al.   Journal of Physical Chemistry Letters

Nonadiabatic Events and Conical Intersections

(2011) Spiridoula Matsika et al.   Annual Review of Physical Chemistry

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

(2011) Brian R. Landry et al.   JOURNAL OF CHEMICAL PHYSICS

SHARC:ab InitioMolecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings

(2011) Martin Richter et al.   Journal of Chemical Theory and Computation

Spin-orbit coupling and intersystem crossing in molecules

(2011) Christel M. Marian   Wiley Interdisciplinary Reviews-Computational Molecular Science

Role of Solvent Dynamics in Ultrafast Photoinduced Proton-Coupled Electron Transfer Reactions in Solution

(2010) Anirban Hazra et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Conical intersection dynamics of the primary photoisomerization event in vision

(2010) Dario Polli et al.   NATURE