S. Mai

发表

Highly efficient surface hopping dynamics using a linear vibronic coupling model.

F. Plasser, Sandra Gómez, M. Menger, 2018, Physical chemistry chemical physics : PCCP.

Identification of important normal modes in nonadiabatic dynamics simulations by coherence, correlation, and frequency analyses.

S. Mai, L. González, 2019, The Journal of chemical physics.

Nonadiabatic dynamics: The SHARC approach

P. Marquetand, S. Mai, L. González, 2018, Wiley interdisciplinary reviews. Computational molecular science.

Non-adiabatic dynamics in SO2: II. The role of triplet states studied by surface-hopping simulations

Philipp Marquetand, Leticia González, P. Marquetand, 2013 .

Loughborough University Institutional Repository Quantitative wave function analysis for excited states of transition metal complexes

F. Plasser, S. Mai, L. González, 2019 .

Challenges in Simulating Light-Induced Processes in DNA

P. Marquetand, F. Plasser, S. Mai, 2016, Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry.

Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics

Mickaël G. Delcey, D. Roca‐Sanjuán, R. Lindh, 2016, The journal of physical chemistry letters.

Interstate vibronic coupling constants between electronic excited states for complex molecules.

F. Plasser, S. Mai, C. Daniel, 2018, The Journal of chemical physics.

Simulated and Experimental Time-Resolved Photoelectron Spectra of the Intersystem Crossing Dynamics in 2-Thiouracil

P. Marquetand, S. Mai, L. González, 2018, Molecules.

Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method.

F. Neese, F. Plasser, S. Mai, 2017, The Journal of chemical physics.

Singlet and triplet excited-state dynamics study of the keto and enol tautomers of cytosine.

P. Marquetand, S. Mai, L. González, 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.

Molecular Photochemistry: Recent Developments in Theory

S. Mai, L. González, 2020, Angewandte Chemie.

Insights into the deactivation of 5-bromouracil after ultraviolet excitation

S. Mai, L. González, Francesca Peccati, 2016, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method.

F. Neese, F. Plasser, S. Mai, 2017, The Journal of chemical physics.

2-Thiouracil intersystem crossing photodynamics studied by wavelength-dependent photoelectron and transient absorption spectroscopies.

P. Marquetand, C. Crespo-Hernández, S. Mai, 2017, Physical chemistry chemical physics : PCCP.

Identification of important normal modes in nonadiabatic dynamics simulations by coherence, correlation, and frequency analyses.

S. Mai, L. González, 2019, The Journal of chemical physics.

Implementation of Coherent Switching with Decay of Mixing into the SHARC program.

Yinan Shu, D. Truhlar, Shaozeng Sun, 2020, Journal of chemical theory and computation.

Ultrafast Intersystem Crossing Dynamics of 6-Selenoguanine in Water

S. Mai, S. Canuto, A. C. Borin, 2022, JACS Au.

Curious Case of 2-Selenouracil: Efficient Population of Triplet States and Yet Photostable.

S. Mai, L. González, A. Wolf, 2019, Journal of chemical theory and computation.

Ab initio molecular dynamics relaxation and intersystem crossing mechanisms of 5-azacytosine.

P. Marquetand, S. Mai, L. González, 2017, Physical chemistry chemical physics : PCCP.

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

P. Marquetand, S. Mai, L. González, 2013, The Journal of chemical physics.

Ultrafast Intersystem Crossing in SO 2 and Nucleobases

P. Marquetand, S. Mai, M. Richter, 2014, 1703.09494.

Resolving Femtosecond Solvent Reorganization Dynamics in an Iron Complex by Nonadiabatic Dynamics Simulations

M. Nielsen, S. Mai, K. B. Møller, 2022, Journal of the American Chemical Society.

Solvatochromic Effects on the Absorption Spectrum of 2-Thiocytosine

P. Marquetand, C. Crespo-Hernández, S. Mai, 2017, The journal of physical chemistry. B.

Excited-states of a rhenium carbonyl diimine complex: solvation models, spin-orbit coupling, and vibrational sampling effects.

S. Mai, L. González, A. Muñoz-Losa, 2017, Physical chemistry chemical physics : PCCP.

Revealing Ultrafast Population Transfer between Nearly Degenerate Electronic States

B. Thaler, W. Ernst, S. Mai, 2020, The journal of physical chemistry letters.

Revealing Deactivation Pathways Hidden in Time-Resolved Photoelectron Spectra

P. Marquetand, M. Ruckenbauer, S. Mai, 2016, Scientific Reports.

Nonadiabatic excited-state dynamics of ReCl(CO)3(bpy) in two different solvents.

I. Sazanovich, S. Mai, A. Vlček, 2022, Physical chemistry chemical physics : PCCP.

Internal conversion and intersystem crossing pathways in UV excited, isolated uracils and their implications in prebiotic chemistry.

P. Marquetand, C. Crespo-Hernández, Hui Yu, 2016, Physical chemistry chemical physics : PCCP.

The Influence of the Electronic Structure Method on Intersystem Crossing Dynamics. The Case of Thioformaldehyde.

F. Plasser, S. Mai, L. González, 2019, Journal of chemical theory and computation.

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

Philipp Marquetand, P. Marquetand, S. Mai, 2015, 1703.09456.

OpenMolcas: From source code to insight.

Sebastian Mai, Philipp Marquetand, Donald G Truhlar, 2019, Journal of chemical theory and computation.

Ruthenium(II) photosensitizers of tridentate click-derived cyclometalating ligands: a joint experimental and computational study.

B. Dietzek, J. Popp, U. Schubert, 2012, Chemistry.

Stationary Josephson effect in a short multiterminal junction

K. Efetov, S. Mai, A. Volkov, 2012, 1210.6235.

Quantitative wave function analysis for excited states of transition metal complexes

Felix Plasser, Maria Fumanal, Chantal Daniel, 2017, 1711.10707.

Electronic and Structural Elements That Regulate the Excited-State Dynamics in Purine Nucleobase Derivatives

P. Marquetand, C. Crespo-Hernández, S. Mai, 2015, Journal of the American Chemical Society.

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

P. Marquetand, S. Mai, L. González, 2016, The journal of physical chemistry letters.

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

P. Marquetand, C. Crespo-Hernández, S. Mai, 2016, Nature Communications.

Photoelectron spectra of 2-thiouracil, 4-thiouracil, and 2,4-dithiouracil.

P. Marquetand, M. Ruckenbauer, S. Mai, 2015, The Journal of chemical physics.

A Static Picture of the Relaxation and Intersystem Crossing Mechanisms of Photoexcited 2-Thiouracil

P. Marquetand, S. Mai, L. González, 2015, The journal of physical chemistry. A.

Excitation of nucleobases from a computational perspective II: dynamics.

P. Marquetand, S. Mai, L. González, 2016, Topics in current chemistry.

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

P. Marquetand, S. Mai, L. González, 2014, Physical chemistry chemical physics : PCCP.

The DNA nucleobase thymine in motion – Intersystem crossing simulated with surface hopping

P. Marquetand, S. Mai, M. Richter, 2016, 1610.04436.

Efficient and Flexible Computation of Many-Electron Wave Function Overlaps

Sebastian Mai, Philipp Marquetand, Leticia González, 2016, Journal of chemical theory and computation.

Excited states of ortho‐nitrobenzaldehyde as a challenging case for single‐ and multi‐reference electronic structure theory

S. Mai, Dóra Vörös, 2023, J. Comput. Chem..

Direct Observation of Molecular Oxygen Production from Carbon Dioxide

P. Marquetand, A. Baltuvska, S. Mai, 2016, 1604.07582.

Novel Molecular-Dynamics-Based Protocols for Phase Space Sampling in Complex Systems

S. Mai, L. González, A. Monari, 2018, Front. Chem..

Direct observation of laser-induced O2+ production from CO2

P. Marquetand, A. Baltuska, S. Mai, 2017, 2017 Conference on Lasers and Electro-Optics Europe & European Quantum Electronics Conference (CLEO/Europe-EQEC).

Nonadiabatic Forward Flux Sampling for Excited-State Rare Events

C. Dellago, P. Marquetand, S. Mai, 2022, Journal of chemical theory and computation.

Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes.

F. Plasser, S. Mai, L. González, 2019, Journal of chemical theory and computation.

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Rebecca K. Carlson, Mickaël G. Delcey, Chad E. Hoyer, 2023, Journal of chemical theory and computation.

Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods.

Philipp Marquetand, Thomas Müller, Hans Lischka, 2014, The Journal of chemical physics.

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

R. de Vivie-Riedle, S. Mai, L. González, 2018, Journal of chemical theory and computation.

Competing ultrafast photoinduced electron transfer and intersystem crossing of [Re(CO) 3 (Dmp)(His124)(Trp122)] + in Pseudomonas aeruginosa azurin: a nonadiabatic dynamics study.

M. Menger, S. Mai, L. González, 2020, Theoretical chemistry accounts.

Machine learning enables long time scale molecular photodynamics simulations

Julia Westermayr, Michael Gastegger, Maximilian F. S. J. Menger, 2018, Chemical science.

General trajectory surface hopping method for ultrafast nonadiabatic dynamics

P. Marquetand, F. Plasser, S. Mai, 2019 .

Excited-states of a rhenium carbonyl diimine complex: solvation models, spin-orbit coupling, and vibrational sampling effects.

S. Mai, L. González, A. Muñoz-Losa, 2017, Physical chemistry chemical physics : PCCP.

Role of Ultrafast Internal Conversion and Intersystem Crossing in the Nonadiabatic Relaxation Dynamics of ortho-Nitrobenzaldehyde

S. Mai, Dóra Vörös, 2023, The journal of physical chemistry. A.

2-Thiouracil intersystem crossing photodynamics studied by wavelength-dependent photoelectron and transient absorption spectroscopies.

P. Marquetand, C. Crespo-Hernández, S. Mai, 2017, Physical chemistry chemical physics : PCCP.

Simulated and Experimental Time-Resolved Photoelectron Spectra of the Intersystem Crossing Dynamics in 2-Thiouracil

P. Marquetand, S. Mai, L. González, 2018, Molecules.

Interaction of Josephson and magnetic oscillations in Josephson tunnel junctions with a ferromagnetic layer

K. Efetov, S. Mai, A. Volkov, 2011, 1107.4493.

Hydrogen bonding to the electron accepting group controls the absorption spectrum of a push–pull stilbene adsorbed on amorphous silica

S. Mai, Dóra Vörös, Leticia González, 2024, Communications Physics.