Calculating Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds

Efficient Semiclassical Dynamics for Vibronic Spectroscopy beyond Harmonic, Condon, and Zero-Temperature Approximations

(2021) Tomislav Begušić et al.   CHIMIA

Multiconfigurational Quantum Chemistry Determinations of Absorption Cross Sections (σ) in the Gas Phase and Molar Extinction Coefficients (ε) in Aqueous Solution and Air–Water Interface

(2021) Ana Borrego-Sánchez et al.   Journal of Chemical Theory and Computation

Optimal Representation of the Nuclear Ensemble: Application to Electronic Spectroscopy

(2021) Štěpán Sršeň et al.   Journal of Chemical Theory and Computation

Photochemistry and Non-adiabatic Photodynamics of the HOSO Radical

(2021) Javier Carmona-García et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Conformer-Specific Photolysis of Pyruvic Acid and the Effect of Water

(2020) Sandra L. Blair et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals

(2020) Pierre-François Loos et al.   Journal of Chemical Theory and Computation

On the origin of the shift between vertical excitation and band maximum in molecular photoabsorption

(2020) Shuming Bai et al.   JOURNAL OF MOLECULAR MODELING

TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units

(2020) Stefan Seritan et al.   JOURNAL OF CHEMICAL PHYSICS

Spectroscopy of OSSO and Other Sulfur Compounds Thought to be Present in the Venus Atmosphere

(2020) Benjamin Normann Frandsen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the Theoretical Determination of Photolysis Properties for Atmospheric Volatile Organic Compounds

(2020) Antonio Prlj et al.   Journal of Physical Chemistry Letters

TeraChem : A graphical processing unit ‐accelerated electronic structure package for large‐scale ab initio molecular dynamics

(2020) Stefan Seritan et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Limits of the Nuclear Ensemble Method for Electronic Spectra Simulations: Temperature Dependence of the (E)-Azobenzene Spectrum

(2020) Štěpán Sršeň et al.   Journal of Chemical Theory and Computation

Prediction of Oscillator Strength and Transition Dipole Moments with Nuclear Ensemble Approach for Thermally Activated Delayed Fluorescence Emitters

(2019) Weixuan Zeng et al.   Journal of Physical Chemistry C

Exploring hydroperoxides in combustion: History, recent advances and perspectives

(2019) Zhandong Wang et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

Photodissociation Mechanisms of Major Mercury(II) Species in the Atmospheric Chemical Cycle of Mercury

(2019) Antonio Francés-Monerris et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

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

On the Importance of Initial Conditions for Excited-State Dynamics

(2018) Jiří Suchan et al.   FARADAY DISCUSSIONS

A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks

(2018) Pierre-François Loos et al.   Journal of Chemical Theory and Computation

The photolysis of α-hydroperoxycarbonyls

(2018) Zhen Liu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

UV absorption of Criegee intermediates: quantitative cross sections from high-level ab initio theory

(2018) Š. Sršeň et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the Importance of Initial Conditions for Excited-State Dynamics

(2018) Jiří Suchan et al.   FARADAY DISCUSSIONS

Nuclear quantum effects enter the mainstream

(2018) Thomas E. Markland et al.   Nature Reviews Chemistry

Modeling absorption spectra of molecules in solution

(2018) Tim J. Zuehlsdorff et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

(2018) Sebastian Mai et al.   Frontiers in Chemistry

Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad

(2017) Christian Wiebeler et al.   Journal of Physical Chemistry Letters

Criegee Intermediate–Alcohol Reactions, A Potential Source of Functionalized Hydroperoxides in the Atmosphere

(2017) Max R. McGillen et al.   ACS Earth and Space Chemistry

Modeling Liquid Photoemission Spectra: Path-Integral Molecular Dynamics Combined with Tuned Range-Separated Hybrid Functionals

(2016) Daniel Hollas et al.   Journal of Chemical Theory and Computation

Going beyond the vertical approximation with time-dependent density functional theory

(2016) Fabrizio Santoro et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Effects of different initial condition samplings on photodynamics and spectrum of pyrrole

(2015) Mario Barbatti et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

On the Performance of Optimally Tuned Range-Separated Hybrid Functionals for X-ray Absorption Modeling

(2015) Paulo Cabral do Couto et al.   Journal of Chemical Theory and Computation

Mechanistic photodecarboxylation of pyruvic acid: Excited-state proton transfer and three-state intersection

(2014) Xue-Ping Chang et al.   JOURNAL OF CHEMICAL PHYSICS

Optical Spectroscopy of Graphene Quantum Dots: The Case of C132

(2014) Hans Riesen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Role of Electrical Anharmonicity in the Association Band in the Water Spectrum

(2014) Anne B. McCoy   JOURNAL OF PHYSICAL CHEMISTRY B

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

Vibronic spectra of organic electronic chromophores

(2014) Azzam Charaf-Eddin et al.   RSC Advances

Choosing a Functional for Computing Absorption and Fluorescence Band Shapes with TD-DFT

(2013) Azzam Charaf-Eddin et al.   Journal of Chemical Theory and Computation

General Time Dependent Approach to Vibronic Spectroscopy Including Franck–Condon, Herzberg–Teller, and Duschinsky Effects

(2013) Alberto Baiardi et al.   Journal of Chemical Theory and Computation

Dynamics of acetone photodissociation: a surface hopping study

(2013) Lucilla Favero et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Photochemistry of aqueous pyruvic acid

(2013) E. C. Griffith et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Newton-X: a surface-hopping program for nonadiabatic molecular dynamics

(2013) Mario Barbatti et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Full Configuration Interaction Excitations of Ethene and Butadiene: Resolution of an Ancient Question

(2012) Csaba Daday et al.   Journal of Chemical Theory and Computation

Photolysis, OH reactivity and ozone reactivity of a proxy for isoprene-derived hydroperoxyenals (HPALDs)

(2012) Glenn M. Wolfe et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei

(2012) Michele Ceriotti et al.   PHYSICAL REVIEW LETTERS

Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran

(2012) Rachel Crespo-Otero et al.   THEORETICAL CHEMISTRY ACCOUNTS

Simulations of light induced processes in water based on ab initio path integrals molecular dynamics. I. Photoabsorption

(2011) Ondřej Svoboda et al.   JOURNAL OF CHEMICAL PHYSICS

Accelerating the convergence of path integral dynamics with a generalized Langevin equation

(2011) Michele Ceriotti et al.   JOURNAL OF CHEMICAL PHYSICS

Can theory quantitatively model stratospheric photolysis? Ab initio estimate of absolute absorption cross sections of ClOOCl

(2010) Milan Ončák et al.   JOURNAL OF CHEMICAL PHYSICS

Colored-Noise Thermostats à la Carte

(2010) Michele Ceriotti et al.   Journal of Chemical Theory and Computation

General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra

(2010) Julien Bloino et al.   Journal of Chemical Theory and Computation

Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat

(2009) Michele Ceriotti et al.   PHYSICAL REVIEW LETTERS

Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

(2008) Mario R. Silva-Junior et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

(2008) Marko Schreiber et al.   JOURNAL OF CHEMICAL PHYSICS