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| 1 | The ReaxFF reactive force-field: development, applications and future directions显示文摘The reactive force-field(ReaxFF)interatomic potential is a powerful computational tool for exploring,developing and optimizing material properties.Methods based on the principles of quantum mechanics(QM),while offering valuable theoretical guidance at the electronic level,are often too computationally intense for simulations that consider the full dynamic evolution of a system.Alternatively,empirical interatomic potentials that are based on classical principles require significantly fewer computational resources,which enables simulations to better describe dynamic processes over longer timeframes and on larger scales.Such methods,however,typically require a predefined connectivity between atoms,precluding simulations that involve reactive events.The ReaxFF method was developed to help bridge this gap.Approaching the gap from the classical side,ReaxFF casts the empirical interatomic potential within a bond-order formalism,thus implicitly describing chemical bonding without expensive QM calculations.This article provides an overview of the development,application,and future directions of the ReaxFF method. | Thomas P Senftle Sungwook Hong Md Mahbubul Islam Sudhir B Kylasa Yuanxia Zheng Yun Kyung Shin Chad Junkermeier Roman Engel-Herbert Michael J Janik Hasan Metin Aktulga Toon Verstraelen Ananth Grama Adri CT van Duin | 2016 | npj Computational Materials2016，，1： | 22 |
| 2 | H-ZSM-5催化甲苯与碳酸二甲酯和甲醇甲基化的反应机理(英文)显示文摘对二甲苯是重要的石油化工产品之一,可以通过甲苯甲基化生产.本文采用'ourown-N-layered integrated molecular orbital+molecular mechanics'(ONIOM)和密度泛函理论(DFT)结合的方法,计算了H-ZSM-5催化甲苯与碳酸二甲酯(DMC)和甲醇甲基化反应机理.考察了反应物吸附和产物脱附.描述了主要的中间物种和过渡态的结构.用计算的速率常数来估计甲苯甲基化反应的动力学活性.H-ZSM-5催化的甲苯与DMC和甲醇甲基化的机理不同.甲苯和DMC甲基化包括DMC完全解离,接着甲基化生成二甲苯异构体.相比而言,在甲苯甲基化反应中,甲醇作为甲基化试剂的活性比DMC更好.甲苯和甲醇甲基化的分步反应路径和联合反应路径的本征活化能相似.在773K,分步反应路径的速率常数比联合反应路径更高.在甲苯和这两种试剂甲基化的反应中,生成对二甲苯为动力学优先,而间二甲苯为能量最低产物.我们的计算结果和实验观察到的现象一致. | 李玲玲 JANIK J.Michael 聂小娃 宋春山 郭新闻 | 2013 | 物理化学学报2013，29，7： | 6 |
| 3 | Emission from quantum-dot high-β microcavities: transition from spontaneous emission to lasing and the effects of superradiant emitter coupling显示文摘Measured and calculated results are presented for the emission properties of a new class of emitters operating in the cavity quantum electrodynamics regime.The structures are based on high-finesse GaAs/AlAs micropillar cavities,each with an active medium consisting of a layer of InGaAs quantum dots(QDs)and the distinguishing feature of having a substantial fraction of spontaneous emission channeled into one cavity mode(highβ-factor).This paper demonstrates that the usual criterion for lasing with a conventional(lowβ-factor)cavity,that is,a sharp non-linearity in the input–output curve accompanied by noticeable linewidth narrowing,has to be reinforced by the equal-time second-order photon autocorrelation function to confirm lasing.The paper also shows that the equal-time second-order photon autocorrelation function is useful for recognizing superradiance,a manifestation of the correlations possible in high-βmicrocavities operating with QDs.In terms of consolidating the collected data and identifying the physics underlying laser action,both theory and experiment suggest a sole dependence on intracavity photon number.Evidence for this assertion comes from all our measured and calculated data on emission coherence and fluctuation,for devices ranging from light-emitting diodes(LEDs)and cavity-enhanced LEDs to lasers,lying on the same two curves:one for linewidth narrowing versus intracavity photon number and the other for g(2)(0)versus intracavity photon number. | Sören Kreinberg Weng W Chow Janik Wolters Christian Schneider Christopher Gies Frank Jahnke Sven Höfling Martin Kamp Stephan Reitzenstein 无 | 2017 | Light(Science & Applications)2017，6，1： | 2 |
| 4 | Beyond direct neighbourhood effects:higher-order interactions improve modelling and predicting tree survival and growth显示文摘It is known that biotic interactions are the key to species coexistence and maintenance of species diversity.Traditional studies focus overwhelmingly on pairwise interactions between organisms,ignoring complex higher-order interactions(HOIs).In this study,we present a novel method of calculating individual-level HOIs for trees,and use this method to test the importance of size-and distance-dependent individual-level HOIs to tree performance in a 25-ha temperate forest dynamic plot.We found that full HOI-inclusive models improved our ability to model and predict the survival and growth of trees,providing empirical evidence that HOIs strongly influence tree performance in this temperate forest.Specifically,assessed HOIs mitigate the competitive direct effects of neighbours on survival and growth of focal trees.Our study lays a foundation for future investigations of the prevalence and relative importance of HOIs in global forests and their impact on species diversity. | Yuanzhi Li Margaret M.Mayfield Bin Wang Junli Xiao Kamil Krai David Janik Jan Holik Chengjin Chu | 2021 | National Science Review2021，8，5： | 2 |
| 5 | H-ZSM-5分子筛催化4-MBP与甲醇甲基化的反应机理(英文)显示文摘4,4'-二甲基联苯(4,4'-DMBP)是生产高性能聚合物材料的重要前驱体,可以通过4-甲基联苯(4-MBP)甲基化制得.本文采用'our own-N-layered integrated molecular orbital+molecular mechanics'(ONIOM)和密度泛函理论(DFT)方法研究H-ZSM-5分子筛孔内4-MBP和甲醇择形甲基化的反应机理,考虑了分步和协同反应机理.分步机理的活化能低于协同机理.在两种反应机理中,4,4'-DMBP为动力学优先生成产物.过渡态择形的特征也使甲基化更容易生成4,4'-DMBP.在分子筛孔内,4-MBP异构化生成3-甲基联苯(3-MBP)的反应被抑制.在分子筛外表面,4-MBP异构化生成3-MBP比甲基化反应更有动力学优势,导致4,4'-DMBP选择性降低.对外表面进行改性将会抑制4-MBP异构化反应,并使反应在分子筛孔内进行,因此可以提高4,4'-DMBP的选择性.H-ZSM-5催化择形和非择形反应的计算结果与实验现象一致. | 李玲玲 JANIK J.Michael 聂小娃 宋春山 郭新闻 | 2015 | 物理化学学报2015，31，1： | 2 |
| 6 | Microscopic and Surface Analytical Investigations of Chemical Breakdown of Passivity显示文摘 | Janik M | 1995 | Materials Science Forum1995，，192194： | 1 |
| 7 | Two coincident coronary anomalies:absent left main coronary artery and origin of the right coronary artery from the middle left anterior descending artery显示文摘 | Janik M Chappell CH Green TF | 2009 | Tex Heart Inst J2009，36，2： | 1 |
| 8 | Spectrum of ocular injuries in children with major trauma显示文摘 | Garcia TA McGetric BA Janik JS | 2005 | J Trauma2005，59，： | 1 |
| 9 | Peptic ulcerdisease before and after introduction of new drugs:a comparison from surgenon's point ofview显示文摘 | Janik J Chwirot P | 2000 | Med Sci Monit2000，6，2： | 1 |
| 10 | Cr-doped Zr, Si-me- soporous molecular sieves as catalysts of CH2 C12 oxidation 显示文摘 | Janas J Janik R Maehej T | 2000 | Catal Today2000，59，3： | 1 |
| 11 | A review: fabrication of porous polyurethane scaffolds显示文摘 | Janik H Marzec M | 2015 | Mater Sci Eng C Mater Biol Appl2015，48，3： | 1 |
| 12 | Drainage of pathologic fluid collections under CT guidance显示文摘 | Padr R Janik V Neuwirth J | 2003 | Rozhl Chir2003，82，4： | 1 |
| 13 | Mechanistic consequences of composition in acid catalysis by polyoxometalate Keggin clusters 显示文摘 | Macht J Janik M J Neurock M | 2008 | JAm Chem Soc2008，130，10： | 1 |
| 14 | Elliptical modeling of the sagittal lumbar lordosis and segmental rotation angles as a method to discriminate between normal and low back pain subjects显示文摘 | Harrison DD Cailliet R Janik TJ | 1998 | J Spinal Disord1998，11，5： | 1 |
| 15 | Catalytic combustion of toluene over mixed Cu-Mn oxides Catalysis 显示文摘 | Zimowska M MichalikZym A Janik R | 2007 | Today2007，119，14： | 1 |
| 16 | The significance of clinical markers in the prediction of hemodynamic and cardiac complications of capnoperitoneum in patients at risk显示文摘 | Janik J Sutiak L Pullmann R | | 0，，4： | 1 |
| 17 | Programmeddeath-1 & its ligands: promising targets for cancerimmunotherapy显示文摘 | Shrimali RK Janik JE Abu-Eid R | 2015 | Immunotherapy2015，7，7： | 1 |
| 18 | Progress on new vaccine strategies against chronic viral infections显示文摘 | Berzofsky J A Ahlers J D Janik J | 2004 | J Clin Invest2004，114，4： | 1 |
| 19 | Predictive Value of Microvolt T-Wave Alternans in Patients With Left Ventricular Dysfunction显示文摘 | Daniel J. Cantillon Kenneth M. Stein Steven M. Markowitz Suneet Mittal Bindi K. Shah Daniel P. Morin Eran S. Zacks Matthew Janik Shaun Ageno Andreas C. Mauer Bruce B. Lerman Sei Iwai | 2007 | Journal of the American College of Cardiology2007，，： | 1 |
| 20 | Laparoscopic microsurgical tubal anastomosis显示文摘 | Koh CH Janik GM | 1999 | Obstet Gynecol Clin North Am1999，26，1： | 1 |
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