Optimization of trial wave functions for use in quantum Monte Carlo with application to LiH

Methods for both partial and full optimization of wavefunction parameters are explored, and these are applied to the LiH molecule. A partial optimization can be easily performed with little difficulty. But to perform a full optimization we must avoid a wrong minimum, and deal with linear-dependency, time step-dependency and ensemble-dependency problems. Five basis sets are examined. The optimized wavefunction with a 3-function set gives a variational energy of -7.998 + 0.005 a.u., which is comparable to that (-7.990 + 0.003) 1 of Reynold's unoptimized \fin ( a double-~ set of eight functions). The optimized wavefunction with a double~ plus 3dz2 set gives ari energy of -8.052 + 0.003 a.u., which is comparable with the fixed-node energy (-8.059 + 0.004)1 of the \fin. The optimized double-~ function itself gives an energy of -8.049 + 0.002 a.u. Each number above was obtained on a Bourrghs 7900 mainframe computer with 14 -15 hrs CPU time.

Individual differences in risk-taking and associated characteristics : a test of specificity in executive functions /

Multiple measures have been devised by clinicians and theorists from many different backgrounds for the purpose of assessing the influence of the frontal lobes on behaviour. Some utilize self-report measures to investigate behavioural characteristics such as risktaking, sensation seeking, impulsivity, and sensitivity to reward and punishment in an attempt to understand complex human decision making. Others rely more on neuroimaging and electrophysiological investigation involving experimental tasks thought to demonstrate executive functions in action, while other researchers prefer to study clinical populations with selective damage. Neuropsychological models of frontal lobe functioning have led to a greater appreciation of the dissociations among various aspects of prefrontal cortex function. This thesis involves (1) an examination of various psychometric and experimental indices of executive functions for coherence as one would predict on the basis of highly developed neurophysiological models of prefrontal function, particularly those aspects of executive function that involve predominantly cognitive abilities versus processes characterized by affect regulation; and (2) investigation of the relations between risk-taking, attentional abilties and their associated characteristics using a neurophysiological model of prefrontal functions addressed in (1). Late adolescence is a stage in which the prefrontal cortices undergo intensive structural and functional maturational changes; this period also involves increases in levels of risky and sensation driven behaviours, as well as a hypersensitivity to reward and a reduction in inhibition. Consequently, late adolescence spears to represent an ideal developmental period in which to examine these decision-making behaviours due to the maximum variability of behavioural characteristics of interest. Participants were 45 male undergraduate 18- to 19-year olds, who completed a battery of measures that included self-report, experimental and behavioural measures designed to assess particular aspects of prefrontal and executive functioning. As predicted, factor analysis supported the grouping of executive process by type (either primarily cognitive or affective), conforming to the orbitofrontal versus dorsolateral typology; risk-taking and associated characteristics were associated more with the orbitofrontal than the dorsolateral factor, whereas attentional and planning abilities tended to correlate more strongly with the dorsolateral factor. Results are discussed in light of future assessment, investigation and understanding of complex human decision-making and executive functions. Implications, applications and suggestions for future research are also proposed.

Conscription Letter Envelope

An envelope from the Army and Navy Department "The International Committee of Young Men's Christian Associations (in the Field) General Office". The handwritten note on the front reads: "Capsule that decided someone's fate for conscription".

Prime Rational Functions and Integral Polynomials

Let f(x) be a complex rational function. In this work, we study conditions under which f(x) cannot be written as the composition of two rational functions which are not units under the operation of function composition. In this case, we say that f(x) is prime. We give sufficient conditions for complex rational functions to be prime in terms of their degrees and their critical values, and we derive some conditions for the case of complex polynomials. We consider also the divisibility of integral polynomials, and we present a generalization of a theorem of Nieto. We show that if f(x) and g(x) are integral polynomials such that the content of g divides the content of f and g(n) divides f(n) for an integer n whose absolute value is larger than a certain bound, then g(x) divides f(x) in Z[x]. In addition, given an integral polynomial f(x), we provide a method to determine if f is irreducible over Z, and if not, find one of its divisors in Z[x].

(A) Photoregulation of DNA Functions by Cyclic Azobenzene-tethered Oligonucleotides (B) Site-specific Fluorescent Labeling of DNA using Inverse Electron Demand Diels-Alder Reaction between trans-Cyclooctene Derivatives and BODIPY-Tetrazine Adducts

(A) Most azobenzene-based photoswitches require UV light for photoisomerization, which limit their applications in biological systems due to possible photodamage. Cyclic azobenzene derivatives, on the other hand, can undergo cis-trans isomerization when exposed to visible light. A shortened synthetic scheme was developed for the preparation of a building block containing cyclic azobenzene and D-threoninol (cAB-Thr). trans-Cyclic azobenzene was found to thermally isomerize back to the cis-form in a temperature-dependent manner. cAB-Thr was transformed into the corresponding phosphoramidite and subsequently incorporated into oligonucleotides by solid phase synthesis. Melting temperature measurement suggested that incorporation of cis-cAB into oligonucleotides destabilizes DNA duplexes, these findings corroborate with circular dichroism measurement. Finally, Fluorescent Energy Resonance Transfer experiments indicated that trans-cAB can be accommodated in DNA duplexes. (B) Inverse Electron Demand Diels-Alder reactions (IEDDA) between trans-olefins and tetrazines provide a powerful alternative to existing ligation chemistries due to its fast reaction rate, bioorthogonality and mutual orthogonality with other click reactions. In this project, an attempt was pursued to synthesize trans-cyclooctene building blocks for oligonucleotide labeling by reacting with BODIPY-tetrazine. Rel-(1R-4E-pR)-cyclooct-4-enol and rel-(1R,8S,9S,4E)-Bicyclo[6.1.0]non-4-ene-9-ylmethanol were synthesized and then transformed into the corresponding propargyl ether. Subsequent Sonogashira reactions between these propargylated compounds with DMT-protected 5-iododeoxyuridine failed to give the desired products. Finally a methodology was pursued for the synthesis of BODIPY-tetrazine conjugates that will be used in future IEDDA reactions with trans-cyclooctene modified oligonucleotides.

Envelope Addressed to Miss Julia Woodruff

Envelope addressed to Miss Julia Woodruff of St. Davids. Postmarks include: Suspension Bridge, N.Y., May 20, 1857; Clifton, May 20, 1857 and St. Davids, May 21, 1857.

Envelope Addressed to Noah Phelps, Lincoln Paper Mill Co.

Envelope addressed to Noah Phelps, Lincoln Paper Mill Co. with no postmarks, Merritton [In about 1877 Noah Phelps, Samuel Woodruff, Partrick Joseph Larkin and John Conlon were involved in the founding of a paper mill with Sylvester Neelon], n.d.

Envelope sent to Mr. Welland D. Woodruff at Thomas Cooks and Sons, Columbo, Indiana

Envelope postmarked Indo-Ceylon, special flight X’mas 1936, Bombay, Jan. 1937 and Thomas Cook and Son, Jan. 2, 1937. The letter is addressed to Mr. Welland D. Woodruff at Thomas Cook and Son, Columbo, India. This is crossed out and sent on to Royal Trust Co. 3 St. James St., London, England. This is crossed out and finally sent to the Mayfair Hotel, London, England, 1936-1937.

Letter and envelope addressed to Mr. Samuel D. Woodruff of St. Catharines

Letter and envelope addressed to Mr. Samuel D. Woodruff of St. Catharines. The envelope is postmarked St. Catharines, Dec. 31, 1887, Port Robinson, Dec. 31, 1887 and Welland, Dec. 31, 1887. The letter to S.D. Woodruff from Calvin Cudney and it says that he has enclosed $35 in interest, Dec. 29, 1887.

Application for Loan, Mortgage Loan Envelope, and Abstract of Title

Atkins, Sarah A. and Carlisle A. Gardner includes: Application for Loan, July 26, 1884; Mortgage Loan Envelope no. 255 for July 1, 1884 – July 1, 1889 and Abstract of Title, August 28, 1884.

Cogswell, Maria, includes: Application for loan on Real Estate, Insurance Policy, Mortgage Loan Envelope

Cogswell, Maria, includes: Application for loan on Real Estate, Feb. 20, 1882; Insurance Policy no. 2199780 from the Royal Insurance Company of Liverpool, March 17, 1887 and Mortgage Loan Envelope for mortgage no. 1535 from March 1, 1882 – March 1, 1887.

Crew, Isaac M., includes: Application for Loan, Mortgage Loan Envelope, and Abstract of Title

Crew, Isaac M., includes: Application for Loan, March 10, 1885; Mortgage Loan Envelope no. 679 for Jan. 1, 1885 – Jan. 1, 1890 and Abstract of Title, April 13, 1885.

Crick, Henry A., includes Application for Loan, and Mortgage Loan Envelope

Crick, Henry A., includes Application for Loan, Jan. 8, 1885 and Mortgage Loan Envelope no. 637 for Jan. 1, 1885 – Jan. 1, 1890.

Mank, Isaac, Mortgage Loan Envelope no. 640

Mank, Isaac, Mortgage Loan Envelope no. 640 for Jan. 1, 1885 – Jan. 1, 1890

Sampson, Albert, includes Application for a Loan on Real Estate, and an envelope with Mr. Sampson’s name crossed out

Sampson, Albert, includes Application for a Loan on Real Estate, April 19, 1882 and an envelope with Mr. Sampson’s name crossed out and postmarked Sept. 1882.