metal molecule semiconductor junctions an ab initio analysis

... surface reaction with an intrinsic barrier h* denotes an active surface site and A*, B*, and AB* are the adsorbed species, and ABÃTS are the adsorbed species at the TS [Color figure can be viewed in ... with available data on thermodynamic properties and kinetics of methane dissociation on Ni(111) suggests SurfKin is an effective tool that integrates quantum mechanical calculations and statistical ... acceptable range that gives the same order in the rate constant Kinetic analysis Conclusions Calculated kinetic information for WGSR on Ni(111) is given in Table The Arrhenius parameters, A and

Ngày tải lên: 16/12/2017, 07:00

... without the guidance and the help of Mai Van Thanh Tam and Duong Van Minh from the Institute for Computational Science and Technology–HCMC Special thanks for their kindness, patience and encouragement ... help and valuable advice during my internship period in Taiwan Last but not the least, I would like to thank my parents, my older sisters, and my friends, who were always supporting me and encouraging ... 13 2.7 Standard statistical mechanic methods 14 2.8 Transition state theory 16 2.9 Pressure-dependence analysis 18 2.10 Rate constant extraction

Ngày tải lên: 27/01/2021, 17:23

... nickelate La4Ni3O8: an ab initio study Hua Wu Laboratory for Computational Physical Sciences (MOE), State Key Laboratory of Surface Physics and Department of Physics, Fudan University, Shanghai 200433, ... 12] While Pardo and Pickett [9] suggest an HS molecular correlated insulating state, Sarkar et al [12] report on a possible bistability between LS and HS states and favors an LS metallic solution ... more stable than the LS state by 650 meV fu−1 The corresponding values are 250 and 1020 meV fu−1 when using Ueff = and eV, respectively Therefore, the HS state is constantly more stable than the

Ngày tải lên: 01/11/2022, 09:05

... functions of the transition state and the reactants, respectively, ℎ and 𝑘 B are Planck’s constant and Boltzmann constant, respectively E b is the activation barrier at transition state The ratio of ... the transition state and that of the reactants quantifies the contribution of reactive quantum states over the reactant states, including contributions from translation, molecular rotation, and ... without recrossing back to the reactant Another important consumption is that the energy in a molecule can, in a much shorter time than the time scale of any chemical reactions, be distributed

Ngày tải lên: 09/09/2024, 05:04

... 5% an angle of 18° can be tolerated For an error of 10% an angle of 25° can be tolerated Horizontal measurements will also suffer an error if the attitude angle, ¢ , is not 0° The attitude angle ... Technique Considerations The angle of tilt, 0, during polishing determin es the bevel angle and to an extent the poli shed rate and smoothness of the polished edge An angle of about 45° has been found ... area or device analysis difficult Any surface analysis after encapsulation is nearly impossible; increased specimen charging and l ong preparation time are two additional disadvantages of encapsulation

Ngày tải lên: 14/11/2022, 00:17

... structural and sequence match between cDNAs and ReAnoCDS05 (41%) compared to Ensembl (29%). In this manual analysis, the overall sensitivity of ReAnoCDS05 is 0.99 and of Ensembl 0.92. The manual analysis ... automated and manual analyses using the larger full-length cDNA dataset above. Although anecdotal rather than quantitative, the RT-PCR analysis at least indicates that these five types of annotation ... protein and EST matches" [10] while ReAnoCDS05 predicted gene boundaries by EGU. The ReAnoXcel database presented here facilitates compara- tive analysis of ReAnoCDS05/ReAnoXcel and Ensembl/ AnoXcel

Ngày tải lên: 14/08/2014, 16:21

... databases are constantly being created [3], and existing databases are constantly updated and extended. It remains a challenge to integrate the data and analyze them in an effective manner. The problem ... case can be extended to a general bioinfor- matics scenario: importing and defining datasets; performing quantitative and qualitative analysis on given datasets; and mapping data to available annotations ... predicate and an object. An example triple would be 'gene NM_032983 translates to protein NP_116765', where the gene and protein are subject and object, respectively, and "translates

Ngày tải lên: 14/08/2014, 17:22

... Parsons, 1983; Hoffmann and Parsons, 1991). Among more than 20 species that now exhibit a cosmopolitan status, only 2 (D melanogaster and D simulans) were able to adapt to ... longitudinal vein. Statistical analyses, and especially analysis of variance (ANOVA), were done with SAS (SAS Institute Inc, 1985). Temperature, lines and sex were considered ... variability This variability deserves further attention. We may ask 2 related questions: does variability change with temperature, and are some lines more variable than

Ngày tải lên: 14/08/2014, 19:22

... Information and Learning Company 300 North Zeeb Road P.O. Box 1346 Ann Arbor, MI 48106-1346 by ProQuest Information and Learning Company. Ab initio Calculations of Optical Rotation Mary C. Tam (ABSTRACT) ... optical activity was due to an asymmetric arrangement of atoms in a molecule, and proposed the tetrahedral shape of some chiral molecules 6 Fisher’s ability to identify many of the stereoisomers ... have been possible without the help and guidance from my advisor, Dr. T. Daniel Crawford. His incredible scientific ability and vast amount of knowledge has been an inspiration throughout my pursuit

Ngày tải lên: 13/11/2014, 09:11

... provided invaluable help and insight with the various projects involved in this thesis and I would like to express my Trang 5 AB INITIO INVESTIGATION OF THE THERMOCHEMISTRY, SPECTROSCOPY AND DYNAMICS ... depletion events Trang 10 9 Appendix 1: On the spectroscopic and thermochemical properties of CIO, 241 BrO, IO and their anions Trang 11 LIST OF TABLES 2.1 Contributions and final predicted ... illustrations and photographs, print bleed-through, substandard margins, and improper alignment can adversely affect reproduction In the unlikely event that the author did not send a complete manuscript and

Ngày tải lên: 14/11/2014, 13:35

... language (Source Language) by an equivalent in another language (Target Language) (Cartford, 1965) The five definitions of Peter Newmark, Basil Hatim and Ian Mason, J House, Nida, and Cartford are ... units cannot be modified without a corresponding change in semantic, pragmatic, textual meaning Since the form cannot be detached from its meaning, this meaning cannot be expressed in another ... Hatim and Ian Mason, 1990) Translation is the replacement of a text in the source language by a semantically and pragmatically equivalent text in the target language (J.House, 1977) Translation

Ngày tải lên: 02/03/2015, 14:26

... consonant system 2.1.2.2 English syllable structure and consonant distribution 10 2.1.3 The similarities and differences between English and Vietnamese consonant systems and syllable ... structures of an affricate and a fricative 33 vii LIST OF ABBREVIATIONS L1: First language L2: Second language NL: Native Language IL: Interlanguage TL: Target Language ESL: English second language ... wish to thank my previous teacher Truong Sa Nguyen, and my best friends: Hung Thanh Nguyen, Tan Thi Nguyen, Duy Ngoc Nguyen, Nha Uyen Thi Le, Tuan Viet Le, Nha Vi Ngoc Tran, and Thien An Vo for

Ngày tải lên: 03/03/2015, 09:58

... R Saravanan M Prema Rani • Metal and Alloy Bonding: An Experimental Analysis Charge Density in Metals and Alloys 123 Dr R Saravanan Research Centre and PG Department of Physics ... (Sodium and Vanadium Metals) describes about the nature of bonding and the charge distribution in sodium and vanadium metals are analysed using the reported X-ray data of these metals MEM and multipole ... rate and severe operating conditions with reduced wastage of cost, energy and material, it has become an important issue to develop full understanding of R Saravanan and M Prema Rani, Metal and...

Ngày tải lên: 30/05/2014, 00:31

... isochronal annealing temperature for the 1keV B implant with and without N co-implant at 2, and 25 keV Figure 4.7 SIMS profiles of keV B implant with and without N co-implant at 2, and 25 keV after annealing ... B implant with and without N co-implant at 2, and 25 keV after annealing at 800oC for 60s Figure 4.9 SIMS profiles of keV B implant with and without N co-implant at 2, and 25 keV after annealing ... of metal- oxide -semiconductor field effect transistor (MOSFET) Over the years, transistor has gone through many advance developments, new features and changes are continuously being made To fabricate...

Ngày tải lên: 11/09/2015, 09:58

... Abstand d = 283,6 pm auf einer Achse in einer [110]-Richtung (s Abbildung 16) Sie relaxieren entlang dieser Achse aufeinander zu, sodass sich ihr Abstand um 3% der idealen Bindungslänge auf Abbildung ... Dimers haben zu Beginn der Rechnung einen Abstand von a und liegen auf einer Achse in Richtung [100] (s Abbildung 18) Sie relaxieren entlang dieser Achse auseinander, sodass sich ihr Abstand um ... sich annehmen, dass sich die Bewegung der Elektronen instantan an die des Kernes anpasst, sodass die Bewegung des Kerns und die elektronische Bewegung entkoppelt betrachtet werden kann Somit kann...

Ngày tải lên: 02/12/2015, 01:10

... compression and decompression and not packet loss or jitter Echo Echo is an amusing phenomenon to experience while visiting the Grand Canyon, but echo on a phone conversation can range from slightly annoying ... Conference Manager (for instance, H.323 Gatekeeper) Another mechanism is to use one of Cisco's management applications, such as Cisco Voice Manager, to assist in configuring and maintaining dial plans ... transport voice in a reliable and timely manner Also, it is helpful when you can use a mechanism to make the voice somewhat resistant to periodic packet loss Cisco Systems developed many quality of service...

Ngày tải lên: 30/09/2013, 05:20

... Ngoc Anh* Development and Policies Research Center No 216 Tran Quang Khai, Hanoi, Vietnam http://www.depocen.org Nguyen Thang Center for Analysis and Forecasting No1 Lieu Giai Street, Hanoi, ... importance of labour for Singapore investors Thirdly, the labour cost is found to be important for US, European and Taiwan investors only For Japanese and Singaporean investors, the labour cost does ... omissions FOREIGN DIRECT INVESTMENT IN VIETNAM: AN OVERVIEW AND ANALYSIS THE DETERMINANTS OF SPATIAL DISTRIBUTION Nguyen Ngoc Anh and Nguyen Thang Abstract: Vietnam has been quite sucessful in...

Ngày tải lên: 16/01/2014, 01:28

... is an evaluation of an experiment with integration of pre-school, school, and leisure-time center Organization, content, and methods in three integrated groups are compared and analyzed The analysis ... process Thank you Mia Hemming, Edith Sánchez Svensson, Helena Karasti, and Anton Havneas, for moral, intellectual, and technical support Thank you Ruth Baden, Carole Baden, Ola Winfridsson, and Jane ... it no longer was an agent for change As Cuban claims, it had become the problem rather than the solution In Sweden there is a long history of attempts to enhance collaboration and integration...

Ngày tải lên: 16/01/2014, 16:33

... the analysis of the data There are two components to the analytical framework: the unit of analysis and the coding scheme by which data were sorted and interpreted Unit of Analysis The unit of analysis ... as a managerial legitimation strategy or the manifestation of an exploitative ideology (Hill, 1995; Tuckman, 1995) As Hackman and Wageman (1995, p 337) put it, “there is in many TQM organizations ... confidence was shaken; and Christine M Bailey, whose love, encouragement, and technical assistance made all the difference v Total Quality Management: An Organizational Communication Analysis Publication...

Ngày tải lên: 18/02/2014, 11:20

... QUẢ VÀ BÀN LUẬN 3.1 Các hạt nano diamondoids Các hạt nano diamondoids nghiên cứu bao gồm adamantane, diamantane, triamantane, tetramantane, pentamantane, hexamantane Đây loại diamondoids phát ... thấy polymantane (đặc biệt loại chức hóa bề mặt) tăng cường tính chất mong muốn cho loại vật liệu Các dẫn xuất thiol anti tetramantane [1234] pentamantane, chẳng hạn anti-tetramantane-6-thiol ... tin topo Vì không cần sử dụng mã với adamantane, diamantane, hay triamantane Ba số tất mã phải 121 123 iii Bởi nhóm adamantane tiếp xúc với bốn nhóm adamantane, số theo sau không số (trường hợp...

Ngày tải lên: 12/03/2014, 12:08