calculate coupling constants ab initio

... several of the amidinium and guanidinium end contacts were further inves-tigated by ab initio quantum chemical methods Abbreviations 10-DAPI, d(GGCCAATTGG)–DAPI complex crystal structure; 10-Dst, d(GGCCAATTGG)–Dst ... investigated fur-ther by ab initio quantum chemical methods It is clear that Nt can fit into the minor groove of the CAATTG tract, making contact with the bulky amino G9, but without destabilizing the binding ... removed, as well as Nt analogues with cationic ends but with no hydrogen-bonding capabilities, exhibit both an appreci-able binding to DNA and a preference for AT base pairs [24,25] Crystal engineering...

Ngày tải lên: 16/03/2014, 22:20

... conclusion is out-lined in section‘‘Conclusions’’ Ab-initio Methods: DFT and MBPT DFT [17, 18] is a single-particle ab-initio approach suc-cessfully used to calculate the ground-state equilibrium geometry ... nanode-vices, an increasing number of theoretical works, based on empirical and on ab-initio approaches, is now available in the literature (see for example Refs [14–16]) The impor-tance of the theoretical ... on one side to the not obvious transferability of the empirical parameters to low- dimensional systems and on the other side to the deficiency of the ab-initio Density Functional Theory (DFT)...

Ngày tải lên: 21/06/2014, 17:20

... CDSs [2] Conversely, ab initio gene prediction is quick, inex-pensive, and not reliant on comparison with previously anno-tated genomes The transcripts predicted by ab initio algorithms are ... information from ab initio algorithms GRAIL, Genscan and FgenesH, this was only used "to refine the splicing pattern" of predicted genes [10] and the results of the ab initio programs ... peptides Results Synthesis of comparative and ab initio gene prediction algorithms The GENSCAN, GeneMark and SNAP prediction tools utiliz-ing ab initio algorithms yielded 32,020, 24,579, and...

Ngày tải lên: 14/08/2014, 16:21

... mathematics, the CCSD correlation energy is ¯ ECCSD = ψo |H|ψo = fia ta + i ia 1 1 tab ij| |ab + ij 4 ijab 2 ijabta tb ij| |ab i j (2.34) This energy expression will hold true even for higher approximate ... molecules 6 Fisher’s ability to identify many of the stereoisomers of the aldohexoses... configuration of the molecule Experimentally, reliable determination of the absolute configuration ... Arbor, MI 48106-1346 by ProQuest Information and Learning Company. Ab initio Calculations of Optical Rotation Mary C. Tam (ABSTRACT) Coupled cluster (CC) and density functional theory (DFT) are...

Ngày tải lên: 13/11/2014, 09:11

... manuscripts on which the dissertation’s author was a Trang 7 TABLE OF CONTENTS Acknowledgements Abstract Table of Contents List of Tables List of Figures Dedication 1 Introduction I Mercury in ... region 2.7 Calculated vertical excitation energies and transition dipole moments from the ground state 3.1 Calculated spectroscopic constants of 1's" and HgO neglecting spin-orbit coupling ... reactions, Dr Nikolai B Balabanov Without Dr Balabanov’s insight and contributions the success of our research would not have been possible A number of researchers have provided invaluable help and insight...

Ngày tải lên: 14/11/2014, 13:35

... đề tài: TÌM VỊ TRÍ GẮN KẾT TRÊN PHÂN TỬ DNA VÀ PROTEIN CỦA CÁC PHÂN TỬ NHỎ BẰNG PHƯƠNG PHÁP AB-INITIO M Ã SỐ; Q T - 08 - 22 CÁC CÁN B ộ THAM GIA: PG S.T S L ê K im Long HÀ NỘ I - 2008 Trang ... ắn k ế t trê n phân tử D N A và P ro te in củ a các p h â n tử nhỏ b ằ n g p h ư ơ n g p h á p ab-initio b Chủ trì đề tài: TS Nguyên Hữu Thọ c Các cán bộ tham gia: PGS.TS Lê Kim Long TS Nguyễn ... Aim : Study on the d o ck in g o f ligands on m a c ro m o le c u le s, the factors effect on the ability o f the d o ck in g , from that fin d in g the p la c e s in the m olecule w here the ligan...

Ngày tải lên: 18/03/2015, 15:53

... referred to the name ab initio and it uses the values of physical constants such as, (a) Velocity of light (c) (b) The masses and charges of electrons and nuclei (m ) Trang 25Ab initio methods ... TABLES Chapter 4 Table I Solvation free energy and hydration energy of sialyate-guandino complex 68 Table II Solvation free energy and water binding energies of sialosyl cationic complex 69 Table ... Table III Binding energy of C7 substituents of 4-amino-DANA 178 Table IV Binding energy of C7 substituent of 4-guandino-DANA 179 Table V Binding energy of C12 substituents of tamiflu 180 Table...

Ngày tải lên: 11/09/2015, 09:15

... dissociation/recombination reactions 34 Trang 52.6 Ab initio calculations of kinetic parameters 382.6.1 Ab initio rate coefficients for radical-radical recombination reactions 38 2.6.2 Ab initio rate coefficients for ... have enabled my doctorate journey to be meaningful and successful Trang 4TABLE OF CONTENTS Acknowledgements I Table of Contents II Summary VI Symbols and Abbreviations XI List of Tables ... challenge The objective of this thesis is to test the predicting capabilities of ab initio calculations for gas phase radical reactions Ab initio kinetic studies are applied to 1) low temperature atmospheric...

Ngày tải lên: 11/09/2015, 09:15

... outgoing connections to external resources and is arguably the most important dialplan application The available applications are listed in Table 2-1 Table 2-1 Dialplan applications Name Purpose Popularity/Status ... spandsp Support Disabling spandsp (Should You Want to Test Digium Fax) Digium Fax For Asterisk Obtaining Digium FFA 443 443 444 444 444 445 445 446 446 446 Table of Contents | xiii Disabling Digium ... Call Centers Hybrid Systems Pure Asterisk, Nondistributed Asterisk and Database Integration Single Database Replicated Databases Asterisk and Distributed Device States Distributing Device States...

Ngày tải lên: 17/02/2014, 01:20

... outgoing connections to external resources and is arguably the most important dialplan application The available applications are listed in Table 2-1 Table 2-1 Dialplan applications Name Purpose Popularity/Status ... Traditional PBXs Hybrid Systems Pure Asterisk, Nondistributed Asterisk and Database Integration Single Database Replicated Databases Asterisk and Distributed Device States Distributing Device States ... commercial products from the big players For me, Asterisk is about empowerment, about freedom from the dying tyranny of the greedy monopolists, and about new worlds yet to come No matter what new communications...

Ngày tải lên: 05/05/2014, 12:57

... auch fragmentierte Genabschnitte in eine komplette einzelne Zelle gelangen und zu unerwünschten Mutationen und instabiler Expression des fremden Gens führen können.‘ – Aber die daran anknüpfende ... Stelle der Broschüre, dass die Absicht einer positiven Bewertung der sich durch Gentechnik ergebenden Möglichkeiten zu irreführenden Schlüssen geführt hat Es sei hier aber ausdrücklich angemerkt, ... wissenschaftlich basierten Abwägung ebenso wie im Sinne der mit der Broschüre Taube et al Environmental Sciences Europe 2011, 23:1 http://www.enveurope.com/content/23/1/1 intendierten abwägenden Information...

Ngày tải lên: 21/06/2014, 06:20

... Vocabulary p8 Dependent prepositions Sentence a: good at, interested in Sentence c: nervous about Sentence d: frightened of Sentence f: fascinated by 3 by from on at about about in by from on about ... Answer Key 2 plural questions / negative sentences, uncountable countable countable uncountable second Study skills p17 Ways of recording vocabulary 3 a e d f g c b IELTS Foundation Student’s Book ... Using a dictionary [C] countable noun … adj adjective [T] transitive verb … sb somebody [U] uncountable noun … adv adverb [I] intransitive verb … sth something abbrev abbreviation 2 (bright, brilliant,...

Ngày tải lên: 07/08/2012, 10:15

... Chapter Cables and Connections 37 Connecting a Rollover Cable to Your Router or Switch Terminal Settings 37 LAN Connections 38 Serial Cable Types 39 Which Cable to Use? 41 568A Versus 568B Cables ... back to the Enhanced Bob Maneuver chart and look above your target number to the top line The number above your target number is your subnet mask Above 16 is 240 Because you started with a Class ... 45 Using the † Key to Complete Commands Using the Question Mark for Help 46 enable Command 46 exit Command 47 disable Command 47 logout Command 47 Setup Mode 47 Keyboard Help 48 History Commands...

Ngày tải lên: 15/08/2012, 09:10

... available to readers at http://www.apress.com 9810FM.qxd 6/3/08 2:37 PM Page iii Contents at a Glance About the Author xiii About ... be available on my blog (www.theblobshop.com/blog) under the tag famip I’ll present more information in these locations as it becomes available This pertains but is not limited to notes about anything ... prototyping were unknown The ability to run hundreds or thousands of tests in a few seconds was fantasy The idea of setting up and tearing down a SQL database in memory was absurd A generation has...

Ngày tải lên: 21/08/2012, 09:25

... SP1.1 is available from this site: http://go.microsoft.com/fwlink/?LinkId=62529 Security Update 1.1 is available here: http://go.microsoft.com/fwlink/?LinkId=62531 You will probably need to reboot ... Page vi 7753FMCMP1 1/3/07 4:41 PM Page vii Contents About the Author xiii About the Technical Reviewer ... use This book will help you to just that We’ll investigate BizTalk Server in manageable chunks, so that you’re able to decipher and understand each of the individual puzzle pieces (or components)...

Ngày tải lên: 21/08/2012, 09:28

... time, and probably still today, was an API called Abstract IL (AbsIL) AbsIL was written in a language called F#, and I decided to use this language to write a small wrapper around AbsIL so I could ... and System.Collections.Hashtable, respectively There may be other places where I use methods or classes not available in NET 1.0 and 1.1, but generally you will be able to work around this with ... identifier available within the function definition The following example shows recursion in action Notice how on the fifth line the function makes two calls to itself as part of its own definition #light...

Ngày tải lên: 21/08/2012, 09:28

... Illegal MYVARIABLE %myVariable myVariable My-Variable my_Variable 9988variable MyVariable9988 5variable $myVariable THE-FIRST-METHOD While we’re on the subject of variable names, let’s look at the Java ... the Java syntax for declaring a variable In ABAP we would it as follows: DATA MYVARIABLE TYPE I In Java we would declare the variable like this: int myVariable; 19 6250CH05.qxd 20 2/22/06 4:50 ... sequences within a character definition Table 3-1 shows a summary of those Table 3-1 Common Escape Sequences \n Linefeed \r Carriage return \f Form feed \\ Backslash \t Tab \" Double quote \b Backspace...

Ngày tải lên: 21/08/2012, 09:30

... Elements of self-expression are based on familiarity and habit and will come gradually - particularly when the student grows comfortable with the lesson structure Such self-expression is first ... extra radiating lines Give measurements of students are unsure about the position of the horizontal lines as some students become nervous about mistakes - again note to the student that all lines ... stage above ask: What shall we call the line that joins LVP, RVP and CVP? (answer 'horizon line') How wide are railway tracks? (remember the old movies of people tied to railway lines? - answer about...

Ngày tải lên: 13/09/2012, 14:19