Results 31 to 40 of about 1,657,402 (197)

Ultrafast structural dynamics of carbon–carbon single-bond rotation in transient radical species at non-equilibrium

Nature Communications
Bond rotation is an important phenomenon governing the fate of reactions. In particular, heterogeneously substituted ethane derivatives provide distinct structural conformations around the bond, empowering them as ideal systems for studying the rotation ...
Seonggon Lee, Hosung Ki, Donghwan Im, Jungmin Kim, Yunbeom Lee, Jain Gu, Alekos Segalina, Jun Heo, Yongjun Cha, Kyung Won Lee, Doyeong Kim, Jeongho Kim, Rory Ma, Jae Hyuk Lee, Hyotcherl Ihee   +14 more
doaj   +1 more source

Combined TDDFT and AIM Insights into Photoinduced Excited State Intramolecular Proton Transfer (ESIPT) Mechanism in Hydroxyl- and Amino-Anthraquinone Solution

Scientific Reports, 2017
Time-dependent density functional theory (TDDFT) and atoms in molecules (AIM) theory are combined to study the photoinduced excited state intramolecular proton transfer (ESIPT) dynamics for eight anthraquinones (AQs) derivatives in solution.
Daoyuan Zheng, Mingzhen Zhang, Guangjiu Zhao   +2 more
doaj   +1 more source

The roles of deformation and orientation in heavy-ion collisions induced by light deformed nuclei at intermediate energy

, 2010
The reaction dynamics of axisymmetric deformed $^{24}$Mg + $^{24}$Mg collisions have been investigated systematically by an isospin-dependent quantum molecular dynamics (IDQMD) model.
A. Bonasera, D. Q. Fang, G. Q. Zhang, H. W. Wang, J. G. Chen, W. D. Tian, W. Guo, X. G. Cao, X. Z. Cai, Y. G. Ma   +9 more
core   +1 more source

Mesoscopic Multi-Particle Collision Dynamics of Reaction-Diffusion Fronts [PDF]

, 2005
A mesoscopic multi-particle collision model for fluid dynamics is generalized to incorporate the chemical reactions among species that may diffuse at different rates. This generalization provides a means to simulate reaction-diffusion dynamics of complex
Kapral, R., Tucci, K.
core   +1 more source

Biscale Chaos in Propagating Fronts

, 1996
The propagating chemical fronts found in cubic autocatalytic reaction-diffusion processes are studied. Simulations of the reaction-diffusion equation near to and far from the onset of the front instability are performed and the structure and dynamics of ...
A. Arneodo, A. Hagberg, A. L. Barabási, Agustí Careta, Anatoly Malevanets, D. Horváth, D. Horváth, G. I. Sivashinsky, G. I. Sivashinsky, I. Procaccia, J. Billingham, K. Sneppen, M. Kardar, R. A. Milton, Raymond Kapral, S. K. Scott, S. Zaleski, T. Bohr, V. Yakhot, Y. Kuramoto, Y. Kuramoto, Z. Zhang   +21 more
core   +1 more source

Generation of interface for an Allen-Cahn equation with nonlinear diffusion [PDF]

, 2009
In this note, we consider a nonlinear diffusion equation with a bistable reaction term arising in population dynamics. Given a rather general initial data, we investigate its behavior for small times as the reaction coefficient tends to infinity: we ...
Alfaro, Alfaro, Aronson, Carl, Chen, Chen, D. Hilhorst, DiBenedetto, Feireisl, Gurney, Gurtin, Hilhorst, M. Alfaro   +12 more
core   +4 more sources

Sideways scattering oscillations reveal geometric phase effect and isotope effect in the H + D2 → HD + D reaction

Nature Communications
Quantum interference between reaction pathways plays a crucial role in understanding the microscopic mechanisms of chemical reactions. The hydrogen exchange reaction, involving a well-characterized conical intersection, exhibits rich dynamics arising ...
Shihao Li, Jiayu Huang, Chang Luo, Zhibing Lu, Yiyang Shu, Wentao Chen, Daofu Yuan, Bina Fu, Zhaojun Zhang, Xingan Wang, Dong H. Zhang, Xueming Yang   +11 more
doaj   +1 more source

Conformer-specific Infrared spectroscopy of cationic Criegee intermediates syn- and anti-CH3CHOO+

Nature Communications
Criegee intermediates are pivotal in atmospheric chemistry, yet their cationic forms remain poorly understood. This study presents the infrared spectra of cationic Criegee intermediates, specifically syn- and anti-CH3CHOO+, using vacuum ultraviolet ...
Ende Huang, Licheng Zhong, Jingning Xue, Xiaohu Zhou, Siyue Liu, Li Che, Hongwei Li, Hongjun Fan, Wenrui Dong, Xueming Yang   +9 more
doaj   +1 more source

Achieving Highly Efficient Warm‐White Light Emission in All‐Inorganic Copper‐Silver Halides via Structural Regulation

Advanced Science, 2023
Single‐component metal halides with white light emission are highly attractive for solid‐state lighting applications, but it is still challenging to develop all‐inorganic lead‐free metal halides with high white‐light emission efficiency.
Sijia Wang, Runze Liu, Juntao Li, Fengke Sun, Qing Yang, Shunshun Li, Jianyong Liu, Junsheng Chen, Pengfei Cheng   +8 more
doaj   +1 more source

Splitting probabilities as a test of reaction coordinate choice in single-molecule experiments

, 2011
To explain the observed dynamics in equilibrium single-molecule measurements of biomolecules, the experimental observable is often chosen as a putative reaction coordinate along which kinetic behavior is presumed to be governed by diffusive dynamics ...
C. Schütte, C. W. Gardiner, John D. Chodera, Vijay S. Pande   +3 more
core   +1 more source