ORCID Profile
0000-0003-0874-5907
Current Organisations
Universidad de Castilla-La Mancha
,
UNIVERSIDAD DE CHILE
,
Universidad de Las Américas
,
Medwave Inc
,
UDLA
,
Pontificia Universidad Católica de Chile
,
Shandong University
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Publisher: Royal Society of Chemistry (RSC)
Date: 2010
DOI: 10.1039/C0CP00850H
Abstract: We present exact quantum differential cross sections and exact and estimated integral cross sections and branching ratios for the title reaction. We employ a time-dependent wavepacket method as implemented in the DIFFREALWAVE code including all Coriolis couplings and also an adapted DIFFREALWAVE code where the helicity quantum number and with this the Coriolis couplings have been truncated. Our exact differential cross sections at 0.453 eV total energy, one of the experimental energies, show good agreement with the experimental results for one of the product channels. While the truncated calculation present a significant reduction in the computational effort needed they overestimate the exact integral cross sections.
Publisher: IOP Publishing
Date: 12-2012
Publisher: Elsevier BV
Date: 04-2023
Publisher: Elsevier BV
Date: 10-2017
Publisher: Royal Society of Chemistry (RSC)
Date: 2022
DOI: 10.1039/D2CP02175G
Abstract: Developing van der Waals (vdW) heterostructures is an excellent approach for optimizing exceptional optoelectronic and photocatalytic properties of materials therefore, researching the interface dynamics of charge carriers at the two-dimensional vdW heterojunction is of great significance. In this work, we perform time-dependent
Publisher: Royal Society of Chemistry (RSC)
Date: 2010
DOI: 10.1039/C003930F
Abstract: Nonadiabatic quantum dynamics calculations on the two coupled potential energy surfaces (PESs) (1(2)A' and 2(2)A') and also adiabatic quantum calculations on the lowest adiabatic PES are reported for the title reaction. Reaction probabilities for total angular momenta, J, varying from 0 to 160, are calculated to obtain the integral cross section (ICS) for collision energies ranging from 0.05 to 1.0 eV. Calculations using both the close coupling and the Centrifugal Sudden (CS) approximation are carried out to evaluate the role of Coriolis coupling effects for this reaction. The results of the nonadiabatic calculations show that the nonadiabatic effects in the title reaction for the initial state of NH (v = 0, j = 0) could be neglected, at least in the collision energy range considered in this study.
Publisher: Elsevier BV
Date: 02-2020
Publisher: American Chemical Society (ACS)
Date: 15-07-2019
Abstract: In this work, we present that different structures lead to different excited state properties based on the investigations of the systems with symmetrical and unsymmetrical properties. Our work shows that the symmetrical and unsymmetrical compounds with a modified structure play key roles in regulating the excited state intramolecular proton transfer (PT) (ESIPT) process. For
Publisher: Elsevier BV
Date: 07-2018
Publisher: American Physical Society (APS)
Date: 10-10-2022
Publisher: Elsevier BV
Date: 2011
Publisher: Springer Netherlands
Date: 2011
Publisher: Walter de Gruyter GmbH
Date: 30-04-2011
DOI: 10.2478/S11534-010-0117-6
Abstract: In this work, the femtosecond time-resolved photoelectron spectra and the coupling between the A2Σ+ and B2Π states of the NO molecule in a strong laser field have been investigated by the time-dependent wave packet method. We demonstrate that the weak coupling between the A2Σ+ and B2Π states of NO plays a key role on the peak centered at 0.37 eV of the photoelectron spectra in the 2+1’ channel.
Publisher: Elsevier BV
Date: 2014
Publisher: Royal Society of Chemistry (RSC)
Date: 2009
DOI: 10.1039/B917972K
Abstract: We present converged quantum mechanical calculations for the title reaction employing a time-dependent wavepacket method. We obtained integral and differential cross sections over an energy range from 0.23 to 0.35 eV total energy as well as product state distributions for both product channels. The excitation functions decrease with energy and point to statistical dynamics as do the cold vibrational distributions and highly inverted rotational distributions. The differential cross sections oscillate strongly with energy for both product channels. Our differential cross sections for both product channels at 2.5 kcal/mol, one of the experimental energies, compare well to the experimental results. The quantum results obtained in this study are similar to what has been found employing QCT methods, implying that the differences between the experimental and theoretical results are due to the potential energy surface or non-adiabatic effects rather than due to quantum effects or the methods employed.
Publisher: Springer Science and Business Media LLC
Date: 30-11-2020
DOI: 10.1186/S12874-020-01157-X
Abstract: Systematic reviews allow health decisions to be informed by the best available research evidence. However, their number is proliferating quickly, and many skills are required to identify all the relevant reviews for a specific question. We screen 10 bibliographic databases on a daily or weekly basis, to identify systematic reviews relevant for health decision-making. Using a machine-based approach developed for this project we select reviews, which are then validated by a network of more than 1000 collaborators. After screening over 1,400,000 records we have identified more than 300,000 systematic reviews, which are now stored in a single place and accessible through an easy-to-use search engine. This makes Epistemonikos the largest database of its kind. Using a systematic approach, recruiting a broad network of collaborators and implementing automated methods, we developed a one-stop shop for systematic reviews relevant for health decision making.
Publisher: Elsevier BV
Date: 06-2010
Publisher: AIP Publishing
Date: 07-01-2008
DOI: 10.1063/1.2813414
Abstract: Quantum dynamical calculations are reported for the title reaction, for both product arrangement channels and using potential energy surfaces corresponding to the three electronic states, 1A′1, 2A′1, and 1A″1, which correlate with both reactants and products. The calculations have been performed for J=0 using the time-dependent real wavepacket approach by Gray and Balint-Kurti [J. Chem. Phys. 108, 950 (1998)]. Reaction probabilities for both product arrangement channels on all three potential energy surfaces are presented for total energies between 0.1 and 1.1eV. Product vibrational state distributions at two total energies, 0.522 and 0.722eV, are also presented for both channels and all three electronic states. Product rotational quantum state distributions are presented for both product arrangement channels and all three electronic states for the first six product vibrational states.
Publisher: Elsevier BV
Date: 08-2021
Publisher: Elsevier BV
Date: 09-2020
Publisher: Elsevier BV
Date: 03-2021
Publisher: Elsevier BV
Date: 09-2020
Publisher: Springer Science and Business Media LLC
Date: 23-03-2016
Publisher: Springer Science and Business Media LLC
Date: 15-11-2013
Publisher: Elsevier BV
Date: 09-2010
Publisher: American Physical Society (APS)
Date: 30-12-2010
Publisher: American Chemical Society (ACS)
Date: 08-2008
DOI: 10.1021/JP803673Y
Abstract: OCl/OH product branching ratios are calculated as a function of total energy for the O( (1) D) + HCl reaction using quantum wavepacket methods. The calculations take account of reaction on all the three electronic state potential energy surfaces which correlate with both reactants and products. Our results show that reaction on the excited electronic state surfaces has a large effect on the branching ratio at higher energies and that these surfaces must therefore be fully taken into account. The calculations use the potential energy surfaces of Nanbu and co-workers. Product vibrational and rotational quantum state distributions are also calculated as a function of energy for both product channels. Inclusion of the excited electronic state potential energy surfaces improves the agreement of the predicted product vibrational quantum state distributions with experiment for the OH product channel. For OCl agreement between theory and experiment is retained for the vibrational quantum state distributions when the excited electronic state potential energy surfaces are included in the analysis. For the rotational state distributions good agreement between theory and experiment is maintained for energies at which experimental results are available. At higher energies, above 0.7 eV of total energy, the OCl rotational state distributions predicted using all three electronic state potential energy surfaces shift to markedly smaller rotational quantum numbers.
Publisher: World Scientific Pub Co Pte Lt
Date: 2009
DOI: 10.1142/S0219633609005209
Abstract: We present reaction probabilities, branching ratios and vibrational product quantum state distributions for the reaction O ( 1 D)+ HCl → OH+Cl (OCl+H) , Boltzmann averaged over initial rotational quantum states at a temperature of 300 K and also for the deuterium isotopic variant. The quantum scattering dynamics are performed using the potential energy surfaces for all three contributing electronic states. Comparisons are presented with results computed using only the ground electronic state potential energy surface, with results computed using only the j = 0 initial rotational state and also with results obtained using an equal weighting for the lowest 10 rotational states. Inclusion of the higher initial rotational states significantly changes the form of the reaction probability as a function of collision energy, reducing the threshold for reaction on the 1A" and 2A' excited electronic states. We found that the combined inclusion of higher initial rotational states and all three contributing electronic states is crucial for obtaining a branching ratio that is within the range and trend given by experiment from our J = 0 calculations. Isotopic effects range from tunnelling effects for the hydrogen variant and enhancement of reactivity for the production of OD on the excited electronic states.
Publisher: American Physical Society (APS)
Date: 15-12-2016
Publisher: American Chemical Society (ACS)
Date: 22-10-2019
Abstract: Excited-state intramolecular proton transfer (ESIPT) coupled to aggregation-induced enhanced emission (AIEE) offers a better route to design more efficient highly emissive materials. These materials usually present potential abilities in biochemical sensing fields. In this work, we mainly focus on ESIPT and AIEE mechanism for the benzothiazole-substituted tetraphenylethylene compound (BTZ-TPE-1a) in liquid and solid phases. It is worth mentioning that BTZ-TPE-1a is biocompatible in nature and plays important roles in cell imaging and cell viability. Given its nontoxicity and biocompatiblility properties, BTZ-TPE-1a is an excellent imaging agent in cancer biomedical imaging. We first explore hydrogen-bonding interactions for the BTZ-TPE-1a system. The strengthening dual hydrogen bonds and intramolecular charge transfer (ICT) resulting from photoexcitation reveals an ESIPT tendency. Simulated electronic spectra and potential energy surfaces (PESs) indicate the excited-state intramolecular single-proton-transfer (ESISPT) mechanism for BTZ-TPE-1a molecule. Related experimental reports confirm our results. By performing Born-Oppenheimer molecular dynamics (BOMD) simulations starting from a transition state (TS) structure, we can further verify the ESISPT mechanism. In the solid phase, quantum mechanics and molecular mechanics (QM/MM) simulation is realized in the ONIOM model, on the basis of which the AIEE mechanism of BTZ-TPE-1a is elaborated. We not only illustrate the specific ESISPT mechanism for BTZ-TPE-1a and compensate for the inadequacy of the experiment but also present direct insights into ESIPT and AIEE in the aggregation state (i.e., aggregation promotes ESIPT for BTZ-TPE-1a). We hope this work promotes further development of benzothiazole-substituted tetraphenylethylene compounds in biomedical and optoelectronic applications.
Publisher: Elsevier BV
Date: 12-2022
Publisher: American Chemical Society (ACS)
Date: 02-2021
Abstract: 2-(6'-Hydroxy-2'-pyridyl)benzimidazole (BI), having double functional groups donating protons, is investigated theoretically with an aim to determine the excited-state proton transfer (ESPT) mechanism in different solvents. We demonstrate that the ESPT reaction can take place with the assistance of protic solvents (water and ethanol). At the same time, the vitally important role of bridges of water and ethanol for the ESPT reaction is confirmed by the disappearance of the ESPT reaction when we replaced the protic solvent with aprotic solvent acetonitrile (ACN). We regulate the ESPT reaction of BI via solvents successfully. A different ESPT mechanism from the one proposed previously (the proton of BI transfers from benzimidazole NH to pyridyl nitrogen in ethanol) is proposed. Our simulated potential energy barriers indicate that the ESPT reaction of BI can occur only between the hydroxyl proton and pyridyl nitrogen with the assistance of water or ethanol molecules. We further verify that the water- or ethanol-assisted ESPT reaction of BI is stepwise, and the concerted mechanism is unambiguously ruled out. This systematic investigation into the ESPT mechanism of BI is significant in designing and constructing the desirable supramolecular architectures, which can provide potential supramolecular recognition sites and supramolecular inter- or intra-H-bonding interactions.
Publisher: Canadian Science Publishing
Date: 11-2015
Abstract: O( 1 D) + HCl(v = 0 j = 0) → ClO + H and its isotope exchange reaction O( 1 D) + DCl(v = 0 j = 0) → ClO + D are studied in the collision energy range 14.0–20.0 kcal/mol based on the potential energy surface 1 [Formula: see text] state. Reaction probabilities, integral cross sections, the two angular distribution functions (concerning the initial/final velocity vector, and the product rotational momentum vector), and the product rotational alignment parameters are calculated as a function of the collision energy for the two reactions. The four generalized polarization dependent differential cross sections are presented to manifest the polarization characters. Also, the effect of the collision energy and the kinetic isotope effect are studied.
Publisher: Springer Science and Business Media LLC
Date: 10-2022
Publisher: AIP Publishing
Date: 11-07-2011
DOI: 10.1063/1.3599477
Abstract: Rigorous quantum nonadiabatic calculations are carried out on the two coupled electronic states (12A′ and 22A′) for the C + CH reaction. For all calculations, the initial wave packet was started from the entrance channel of the 12A′ state and the initial state of the CH reactant was kept in its ground rovibrational state. Reaction probabilities for total angular momenta J from 0 to 160 are calculated to obtain the integral cross section over an energy range from 0.005 to 0.8 eV collision energy. Significant nonadiabatic effects are found in the reaction dynamics. The branching ratio of the ground state and excited state of C2 produced is around 0.6, varying slightly with the collision energy. Also, a value of 2.52 × 10−11 cm3 molecule−1 s−1 for the state selected rate constant k (v = 0, j = 0) at 300 K is obtained, which may be seen as a reference in the future chemical models of interstellar clouds.
Publisher: IOP Publishing
Date: 09-2009
Location: United States of America
No related grants have been discovered for Huan Yang.