Clarification of nonadiabatic chemical dynamics by the Zhu-Nakamura theory of nonadiabatic transition: from tri-atomic systems to reactions in solutions

Recent Progress in Surface Hopping: 2011–2015

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

Gated Photochromic System of Diarylethene with a Photon-Working Key

(2016) Sadegh Mahvidi et al.   ORGANIC LETTERS

Development of semiclassical molecular dynamics simulation method

(2016) Hiroki Nakamura et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nonadiabatic Molecular Dynamics Simulations: Synergies between Theory and Experiments

(2015) Ivano Tavernelli   ACCOUNTS OF CHEMICAL RESEARCH

Nonadiabatic ab initio molecular dynamics of photoisomerization reaction between 1,3-cyclohexadiene and 1,3,5-cis-hexatriene

(2015) Ayumi Ohta et al.   CHEMICAL PHYSICS

Application of particle-mesh Ewald summation to ONIOM theory

(2015) Osamu Kobayashi et al.   CHEMICAL PHYSICS

Theoretical study of ultraviolet induced photodissociation dynamics of sulfuric acid

(2015) Tatsuhiro Murakami et al.   CHEMICAL PHYSICS

Direct Observation of Ground-State Product Formation in a 1,3-Cyclohexadiene Ring-Opening Reaction

(2015) Shunsuke Adachi et al.   Journal of Physical Chemistry Letters

Chlorine Doping Reduces Electron–Hole Recombination in Lead Iodide Perovskites: Time-Domain Ab Initio Analysis

(2015) Jin Liu et al.   Journal of Physical Chemistry Letters

Probing the π → π* photoisomerization mechanism of cis-azobenzene by multi-state ab initio on-the-fly trajectory dynamics simulation

(2015) Le Yu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Imaging Molecular Motion: Femtosecond X-Ray Scattering of an Electrocyclic Chemical Reaction

(2015) M. P. Minitti et al.   PHYSICAL REVIEW LETTERS

Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials

(2014) Tammie Nelson et al.   ACCOUNTS OF CHEMICAL RESEARCH

Nonadiabatic calculations of ultraviolet absorption cross section of sulfur monoxide: Isotopic effects on the photodissociation reaction

(2014) Sebastian O. Danielache et al.   JOURNAL OF CHEMICAL PHYSICS

Minimizing Electron–Hole Recombination on TiO2 Sensitized with PbSe Quantum Dots: Time-Domain Ab Initio Analysis

(2014) Run Long et al.   Journal of Physical Chemistry Letters

Isotopic links between atmospheric chemistry and the deep sulphur cycle on Mars

(2014) Heather B. Franz et al.   NATURE

“Structure-Making” Ability of Na+ in Dilute Aqueous Solution: An ONIOM-XS MD Simulation Study

(2013) Pattrawan Sripa et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Auger-Assisted Electron Transfer from Photoexcited Semiconductor Quantum Dots

(2013) Haiming Zhu et al.   NANO LETTERS

SO2 photoexcitation mechanism links mass-independent sulfur isotopic fractionation in cryospheric sulfate to climate impacting volcanism

(2013) S. Hattori et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Sulfur isotopic fractionation in vacuum UV photodissociation of hydrogen sulfide and its potential relevance to meteorite analysis

(2013) S. Chakraborty et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Vibronic origin of sulfur mass-independent isotope effect in photoexcitation of SO2 and the implications to the early earth's atmosphere

(2013) A. R. Whitehill et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Nonadiabatic ab initio molecular dynamics of photoisomerization in bridged azobenzene

(2012) Ai-Hua Gao et al.   JOURNAL OF CHEMICAL PHYSICS

Computational determination of the à state absorption spectrum of NH3 and of ND3 using a new quasi-diabatic representation of the X̃ and à states and full six-dimensional quantum dynamics

(2012) Xiaolei Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Nonadiabatic dynamics theory

(2012) John C. Tully   JOURNAL OF CHEMICAL PHYSICS

QM/MM Trajectory Surface Hopping Approach to Photoisomerization of Rhodopsin and Isorhodopsin: The Origin of Faster and More Efficient Isomerization for Rhodopsin

(2012) Wilfredo Credo Chung et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Photochemical dynamics of indolylmaleimide derivatives

(2012) Tatsuhiro Murakami et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Polarizable continuum model

(2012) Benedetta Mennucci   Wiley Interdisciplinary Reviews-Computational Molecular Science

The number-adaptive multiscale QM/MM molecular dynamics simulation: Application to liquid water

(2011) Norio Takenaka et al.   CHEMICAL PHYSICS LETTERS

Charge transfer in organic molecules for solar cells: theoretical perspective

(2011) Yi Zhao et al.   CHEMICAL SOCIETY REVIEWS

Conical intersections of free energy surfaces in solution: Effect of electron correlation on a protonated Schiff base in methanol solution

(2010) Toshifumi Mori et al.   JOURNAL OF CHEMICAL PHYSICS

Control of Chemical Dynamics by Lasers: Theoretical Considerations

(2010) Alexey Kondorskiy et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Photochemical Ring-Opening of Cyclohexadiene: Quantum Wavepacket Dynamics on a Global Ab Initio Potential Energy Surface

(2010) J. B. Schönborn et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nonadiabatic ab Initio Dynamics of a Model Protonated Schiff Base of 9-cis Retinal

(2010) Wilfredo Credo Chung et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Landau–Zener–Stückelberg interferometry

(2010) S.N. Shevchenko et al.   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

Future perspectives of nonadiabatic chemical dynamics

(2010) Shinkoh Nanbu et al.   Chemical Science

Charge transfer rates in organic semiconductors beyond first-order perturbation: From weak to strong coupling regimes

(2009) Guangjun Nan et al.   JOURNAL OF CHEMICAL PHYSICS

Electronically Nonadiabatic Dynamics via Semiclassical Initial Value Methods

(2009) William H. Miller   JOURNAL OF PHYSICAL CHEMISTRY A

Nonadiabatic ab Initio Dynamics of Two Models of Schiff Base Retinal†

(2009) Toshimasa Ishida et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Automated Global Mapping of Minimal Energy Points on Seams of Crossing by the Anharmonic Downward Distortion Following Method: A Case Study of H2CO

(2009) Satoshi Maeda et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Theoretical Study on the Nature of On- and Off-States of Reversibly Photoswitching Fluorescent Protein Dronpa: Absorption, Emission, Protonation, and Raman

(2009) Xin Li et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Geological sulfur isotopes indicate elevated OCS in the Archean atmosphere, solving faint young sun paradox

(2009) Y. Ueno et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The three-dimensional nonadiabatic dynamics calculation of DH2+ and HD2+ systems by using the trajectory surface hopping method based on the Zhu–Nakamura theory

(2008) Bin Li et al.   JOURNAL OF CHEMICAL PHYSICS

Cyclohexadiene ring opening observed with 13 fs resolution: coherent oscillations confirm the reaction path

(2008) K. Kosma et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Combination of molecular dynamics method and 3D-RISM theory for conformational sampling of large flexible molecules in solution

(2007) Tatsuhiko Miyata et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY