The role of tachysterol in vitamin D photosynthesis – a non-adiabatic molecular dynamics study

Importance of Vibronic Effects in the UV–Vis Spectrum of the 7,7,8,8-Tetracyanoquinodimethane Anion

(2016) Enrico Tapavicza et al.   Journal of Chemical Theory and Computation

Photo-induced 1,3-cyclohexadiene ring opening reaction: Ab initio on-the-fly nonadiabatic molecular dynamics simulation

(2016) Yibo Lei et al.   JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY

Cyclohexadiene Revisited: A Time-Resolved Photoelectron Spectroscopy and ab Initio Study

(2016) Oliver Schalk et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Probing the Biexponential Dynamics of Ring-Opening in 7-Dehydrocholesterol

(2016) Broc D. Smith et al.   JOURNAL OF PHYSICAL CHEMISTRY A

That Little Extra Kick: Nonadiabatic Effects in Acetaldehyde Photodissociation

(2016) Jordan C. Vincent et al.   Journal of Physical Chemistry Letters

GPU-Accelerated State-Averaged Complete Active Space Self-Consistent Field Interfaced with Ab Initio Multiple Spawning Unravels the Photodynamics of Provitamin D3

(2016) James W. Snyder et al.   Journal of Physical Chemistry Letters

The action spectrum for vitamin D3: initial skin reaction and prolonged exposure

(2016) Arjan van Dijk et al.   PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES

First-order derivative couplings between excited states from adiabatic TDDFT response theory

(2015) Qi Ou et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic spectra from TDDFT and machine learning in chemical space

(2015) Raghunathan Ramakrishnan et al.   JOURNAL OF CHEMICAL PHYSICS

Lumisterol is metabolized by CYP11A1: Discovery of a new pathway

(2014) Robert C. Tuckey et al.   INTERNATIONAL JOURNAL OF BIOCHEMISTRY & CELL BIOLOGY

Trajectory-based nonadiabatic molecular dynamics without calculating nonadiabatic coupling in the avoided crossing case: trans ↔ cis photoisomerization in azobenzene

(2014) Le Yu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory

(2013) Basile F. E. Curchod et al.   CHEMPHYSCHEM

Photochemical Ring-Opening and Ground State Relaxation in α-Terpinene with Comparison to Provitamin D3

(2013) Brenden C. Arruda et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Photoisomerization of Pre- and Provitamin D3 in EPA at 77 K: One-Bond-Twist, Not Hula-Twist

(2013) Christopher Redwood et al.   Journal of Physical Chemistry Letters

Ab initio non-adiabatic molecular dynamics

(2013) Enrico Tapavicza et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ultrafast electrocyclic ring opening of 7-dehydrocholesterol in solution: The influence of solvent on excited state dynamics

(2011) Kuo-Chun Tang et al.   JOURNAL OF CHEMICAL PHYSICS

Assessing Excited State Methods by Adiabatic Excitation Energies

(2011) Robert Send et al.   Journal of Chemical Theory and Computation

Nonadiabatic Excited-State Molecular Dynamics Modeling of Photoinduced Dynamics in Conjugated Molecules

(2011) Tammie Nelson et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Unravelling the details of vitamin D photosynthesis by non-adiabatic molecular dynamics simulations

(2011) Enrico Tapavicza et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Vitamin D: Evolutionary, Physiological and Health Perspectives

(2010) Michael F. Holick   CURRENT DRUG TARGETS

First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: Consistent formalism, implementation, and performance

(2010) Robert Send et al.   JOURNAL OF CHEMICAL PHYSICS

Three applications of path integrals: equilibrium and kinetic isotope effects, and the temperature dependence of the rate constant of the [1,5] sigmatropic hydrogen shift in (Z)-1,3-pentadiene

(2010) Tomáš Zimmermann et al.   JOURNAL OF MOLECULAR MODELING

Time-Resolved Femtosecond Photoelectron Spectroscopy by Field-Induced Surface Hopping

(2010) Roland Mitrić et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nonadiabatic coupling vectors within linear response time-dependent density functional theory

(2009) Ivano Tavernelli et al.   JOURNAL OF CHEMICAL PHYSICS

Non-adiabatic dynamics using time-dependent density functional theory: Assessing the coupling strengths

(2009) Ivano Tavernelli et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Ab Initio Excited State Properties and Dynamics of a Prototype σ-Bridged-Donor−Acceptor Molecule

(2009) Enrico Tapavicza et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Epidemiology of vitamin D in health and disease

(2009) Sihe Wang   NUTRITION RESEARCH REVIEWS

Is the action spectrum for the UV-induced production of previtamin D3in human skin correct?

(2009) Mary Norval et al.   PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES

Vitamin D Deficiency and Risk of Cardiovascular Disease

(2008) Thomas J. Wang et al.   CIRCULATION

Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry

(2008) Enrico Tapavicza et al.   JOURNAL OF CHEMICAL PHYSICS

Limitations of the photostationary approximation in the photochemistry of provitamin D: The ambiguous role of the irreversible degradation channel

(2008) I. P. Terenetskaya   Theoretical and Experimental Chemistry