bluuebunny/crossref_metadata_2025 huggingface dataset:
Letters of the Late Ignatius Sancho, an African
Authors: Sancho Ignatius , Jekyll Joseph
Published: October 2014

Born a slave, Ignatius Sancho (c.1729–80) became one of the most influential free Africans of his century. Largely self-taught, he was the first black Briton known to have voted in parliamentary elections and to be given an obituary in the British press. He corresponded with many notable figures, including the author Laurence Sterne, whom he urged to write against slavery in the West Indies. The politician Joseph Jekyll (1754–1837) commended Sancho's 'epistolary talent' in a brief biography, praising his 'wild patriotism' and 'universal philanthropy'. This two-volume collection of Sancho's letters was published in 1782 by the hostess Frances Crewe (1748–1818), who upheld Sancho as proof, in an age of dehumanising slavery, that Africans possessed as much natural intelligence as Europeans. Volume 2 contains letters for the period 1778–80. Sancho's last letters, betraying his acute suffering from gout, reveal the same warmth of affection and zeal for justice which characterised his life.
The Arts and Crafts of Ancient Egypt
Authors: Petrie William Matthew Flinders
Published: October 2014

A pioneering Egyptologist, Sir William Matthew Flinders Petrie (1853–1942) excavated over fifty sites and trained a generation of archaeologists. In this 1909 handbook, ranging in coverage from the prehistoric period to the Roman era, he examines a sample of the work of Egyptian painters, sculptors and diverse craftsmen, touching on such topics as statuary, architecture, jewellery, pottery and textiles. Beginning with a discussion of the meteorological, religious and political factors that influenced Egyptian artistic responses, the book contains 140 illustrations of the most striking works of each period. Many of the featured artefacts formed part of Petrie's own collection, and over a third of the photographs had not been previously published. His earlier lectures on Egyptian Decorative Art (1895), along with many of his other publications, are also reissued in this series.
A Catalogue of the Library of the Late John, Duke of Roxburghe
Authors: Evans Robert Harding
Published: October 2014

The dispersal in 1812 of the library of John Ker, Duke of Roxburghe (1740–1804) was the bibliographical event of the decade and a key moment in 'bibliomania'. The huge collection contained illuminated medieval manuscripts, incunabula, fifteen books printed by Caxton, and all four Shakespeare folios. The sale, orchestrated by the bookseller and auctioneer Robert Harding Evans (1777–1857), attracted the greatest book collectors and dealers of the day, setting new records. For the first time in British auction history a single book fetched more than £1,000, while the Valdarfer Boccaccio, the first edition of the Decameron, sold for £2,260. Reported in The Times, the sale immediately gained mythological status. Reissued together here are the printed catalogue and its supplement, both annotated by an attendee at the auction who recorded the name of every buyer and the price paid for each book. Ed Potten, Head of Rare Books at Cambridge University Library, has provided a new introduction that places the catalogue in its wider context.
Bibliotheca Askeviana
Authors: Baker and Leigh
Published: October 2014

The library of the physician Anthony Askew (1722–72) was outstanding in both printed books and manuscripts. He may have failed in his ambition to secure a complete collection of every printed edition of the Greek classics, but he did amass a classical library which remained unsurpassed until Spencer. Although he was later accused of plagiarism, virtually every edition of Aeschylus down to the 1850s cited 'Askew's collations'. He also secured Richard Mead's fine collection of Latin and Greek manuscripts, alongside other early classical codices from the Maffei library. The dispersal of Askew's collection in two sales, ten years apart, attracted international interest. Bidders at the 1775 book sale included George III, while the manuscript sale in 1785 led to acquisitions by the British Museum, the Bodleian and Cambridge University Library. Now reissued together, the sale catalogues have been annotated here by auction attendees who recorded prices and some purchaser details.
The Mendelssohn Family (1729–1847)
Authors: Hensel Sebastian , Grove George
Published: October 2014

Sebastian Hensel (1830–98), nephew of the composer, virtuoso pianist and conductor Felix Mendelssohn (1809–47), originally intended this work to be 'not only of the family but for the family', drawing on their letters and diaries. Persuaded by friends to publish his narrative in 1879, Hensel in particular provides a first-hand insight into the lives of his uncle, lionized by the music-loving public of his day, and Felix's beloved sister Fanny (1805–47), herself a talented composer and pianist. Translated from the German revised second edition by Felix's close friend, diplomat Carl Klingemann (1798–1862), this 1881 two-volume collection made available for the first time in English a great deal of valuable source material. Covering the period 1836–47, Volume 2 focuses on the final decade of Fanny and Felix's lives, and includes a delightful description by George Grove of Felix's personal appearance.
The Life and Letters of Herbert Spencer
Authors: Duncan David
Published: October 2014

One of the most famous intellectuals of the second half of the nineteenth century, Herbert Spencer (1820–1903) wrote across an impressive range of scientific and philosophical subjects. Although at the time his work was successful and influential, especially in America, it has since been subjected to criticism and reassessment. Principally remembered for his evolutionary theory and for coining the term 'survival of the fittest', Spencer came to be regarded as a Social Darwinist and proponent of unrestricted capitalism. In the field of sociology, he advocated the application of scientific examination to social phenomena, and his individualist philosophy provided inspiration for later libertarian thinkers. Published in 1908 by David Duncan (1839–1923), this substantial biography closely tracks Spencer's developing interests, closing with an assessment of his character and significance. It contains an abundance of extracts from letters to such figures as Charles Darwin, John Stuart Mill and T. H. Huxley.
Memoirs, Journal, and Correspondence of Thomas Moore
Authors: Moore Thomas
Published: October 2014

Throughout his professional life, the poet Thomas Moore (1779–1852) was variously celebrated and vilified for both his verse and his politics. Born in Dublin, he remained an ardent Irish patriot until his death. This eight-volume collection of Moore's memoirs, diaries and letters, edited by his friend Lord John Russell (1792–1878) and first published between 1853 and 1856, provides rare insights into a man whose genius was applauded by the Morning Chronicle as 'embracing almost all sides of imaginative literature, of criticism and philosophy'. Opening with a portrait of Lord John Russell and a view of Moore's residence in Paris, Volume 5 contains the poet's diary for the period 1825–8. During these years, Moore embarked on a new career as biographer of the playwright and politician Richard Brinsley Sheridan, and published the political satire Odes upon Cash, Corn, Catholics, and Other Matters (1828).
Memoirs, Journal, and Correspondence of Thomas Moore
Authors: Moore Thomas
Published: October 2014

Throughout his professional life, the poet Thomas Moore (1779–1852) was variously celebrated and vilified for both his verse and his politics. Born in Dublin, he remained an ardent Irish patriot until his death. This eight-volume collection of Moore's memoirs, diaries and letters, edited by his friend Lord John Russell (1792–1878) and first published between 1853 and 1856, provides rare insights into a man whose genius was applauded by the Morning Chronicle as 'embracing almost all sides of imaginative literature, of criticism and philosophy'. Volume 8 opens with a portrait of Moore in later life and a view of the valley where he died. This final volume contains Moore's diary for the period 1845–7, prior to his descent into dementia. A selection of correspondence from 1799 to 1847, Russell's postscript and an index to the eight volumes complete the work.
Mathematische Werke
Authors: Weierstrass Karl
Published: October 2014

The German mathematician Karl Weierstrass (1815–97) is generally considered to be the father of modern analysis. His clear eye for what was important is demonstrated by the publication, late in life, of his polynomial approximation theorem; suitably generalised as the Stone–Weierstrass theorem, it became a central tool for twentieth-century analysis. Furthermore, the Weierstrass nowhere-differentiable function is the seed from which springs the entire modern theory of mathematical finance. The best students in Europe came to Berlin to attend his lectures, and his rigorous style still dominates the first analysis course at any university. His seven-volume collected works in the original German contain not only published treatises but also records of many of his famous lecture courses. Volume 2 was published in 1895.
Mathematische Werke
Authors: Weierstrass Karl
Published: October 2014

The German mathematician Karl Weierstrass (1815–97) is generally considered to be the father of modern analysis. His clear eye for what was important is demonstrated by the publication, late in life, of his polynomial approximation theorem; suitably generalised as the Stone–Weierstrass theorem, it became a central tool for twentieth-century analysis. Furthermore, the Weierstrass nowhere-differentiable function is the seed from which springs the entire modern theory of mathematical finance. The best students in Europe came to Berlin to attend his lectures, and his rigorous style still dominates the first analysis course at any university. His seven-volume collected works in the original German contain not only published treatises but also records of many of his famous lecture courses. Edited by Johannes Knoblauch (1855–1915), Volume 5 was published in 1915.
Mathematische Werke
Authors: Weierstrass Karl
Published: October 2014

The German mathematician Karl Weierstrass (1815–97) is generally considered to be the father of modern analysis. His clear eye for what was important is demonstrated by the publication, late in life, of his polynomial approximation theorem; suitably generalised as the Stone–Weierstrass theorem, it became a central tool for twentieth-century analysis. Furthermore, the Weierstrass nowhere-differentiable function is the seed from which springs the entire modern theory of mathematical finance. The best students in Europe came to Berlin to attend his lectures, and his rigorous style still dominates the first analysis course at any university. His seven-volume collected works in the original German contain not only published treatises but also records of many of his famous lecture courses. Edited by Rudolf Rothe (1873–1942), Volume 6 was published in 1915.
C. G. J. Jacobi's Gesammelte Werke
Authors: Jacobi Carl Gustav Jacob , Weierstrass Karl
Published: October 2014

One of the greatest mathematicians of the nineteenth century, Carl Gustav Jacob Jacobi (1804–51) burst into the limelight with his redevelopment, together with Niels Henrik Abel (1802–29), of the theory of elliptic functions. His pioneering work was characterised by the variety of problems tackled and the power of the tools used to tackle them. His lasting influence on rational mechanics, number theory, partial differential equations, complex variable theory and computation is marked by the number of fundamental concepts that bear his name (the Jacobian, the Jacobi sum and the Jacobi symbol, among others). His collected works, comprising treatises, letters and papers written in German, Latin and French, were published in eight volumes between 1881 and 1891, edited chiefly by Karl Weierstrass (1815–97). Published in 1884, this supplementary volume contains Jacobi's 1842–3 lectures on dynamics as compiled by Alfred Clebsch (1833–72) in the revised second edition by Eduard Lottner (1826–87).
Bernard Riemann's gesammelte mathematische Werke und wissenschaftlicher Nachlass
Authors: Riemann Bernhard
Published: October 2014

Great mathematicians write for the future and Georg Friedrich Bernhard Riemann (1826–66) was one of the greatest mathematicians of all time. Edited by Heinrich Martin Weber, with assistance from Richard Dedekind, this edition of his collected works in German first appeared in 1876. Riemann's interests ranged from pure mathematics to mathematical physics. He wrote a short paper on number theory which provided the key to the prime number theorem, and his zeta hypothesis has given mathematicians the most famous of today's unsolved problems. Moreover, his famous 1854 lecture 'On the hypotheses which underlie geometry' set in motion studies which culminated in Einstein's general theory of relativity. Even Riemann's over-optimistic use of the Dirichlet principle to prove the conformal mapping theorem turned out to be immensely fruitful. The alert reader will further profit from finding here the seeds of modern distribution theory, algebraic topology and measure theory.
Letters Written between the Years 1784 and 1807
Authors: Seward Anna
Published: October 2014

The literary career of Anna Seward (1742–1809) had many frustrations. Erasmus Darwin once printed her poetry under his own name. Horace Walpole accused her of having 'no imagination'. And despite her evident talents, she was unable to find a patron willing to support a woman. Yet her letters reveal the breadth of her interests and the strength of her literary criticism. In addition to writing to newspapers and magazines, she counted many eminent figures among her correspondents, including James Boswell (who begged for a lock of her hair) and the young Walter Scott. This six-volume selection of her letters, edited by the publisher Archibald Constable (1774–1827), first appeared in 1811. Volume 2 covers the years 1788–90. It incorporates some of her staunchest defences of the older poets, such as Milton and Gray, against the onslaught of the new criticism, but also opens a touching window into her personal life away from the literary world.
Some Reminiscences
Authors: Rossetti William Michael
Published: October 2014

William Michael Rossetti (1829–1919) made himself the diarist, chronicler and champion of one of the most creative Victorian families. This two-volume memoir of 1906 provides an unparalleled glimpse into the dynamics of the Rossettis, covering his own childhood and that of his siblings, the genesis of the Pre-Raphaelite Brotherhood, and friendships with such outstanding figures as Morris, Burne-Jones, Swinburne and the Brownings. In fact, many of the members of the Victorian art and literary world make an appearance at some point in these volumes. But what is so engaging about the work is the way in which William Michael treats these personalities straightforwardly and unpretentiously. Especially fascinating are the observations that deal with intimate family details, his thoughts about brother Dante Gabriel and his attitude to sister Christina as her work developed. Though what he says is not always completely candid, his remarks remain uniquely informed, subtle and telling.
Morphologische Untersuchungen auf dem Gebiete der indogermanischen Sprachen
Authors: Osthoff Hermann , Brugmann Karl
Published: October 2014

Hermann Osthoff (1847–1909) and Karl Brugmann (1849–1919) were central figures in the circle of German scholars who rejected a doctrinal approach to the study of linguistics. They came to be known as the Neogrammarian school. At the core of their work was the theory that European languages, together with a subset of languages found in central and southern Asia, have a common origin in a single prehistoric language. They called this ancestor Indo-Germanic (known today as Indo-European) and claimed that its descendants are all related to one another by varying degrees of closeness. This six-volume elaboration of this thesis was published between 1878 and 1910. Volume 4 (1881) is devoted entirely to Osthoff's study of vowel gradation in Indo-European languages. He makes it clear that his recent research on vowels has led him to revise his earlier views.
The Modern Housewife or Ménagère
Authors: Soyer Alexis
Published: October 2014

Perhaps the first celebrity chef, Alexis Soyer (1810–58) was a flamboyant, larger-than-life character who nonetheless took his profession very seriously. As the chef of London's Reform Club, he modernised its kitchens, installing refrigerators and gas cookers. They became something of a showpiece, even opening for tours. In contrast, Soyer also organised soup kitchens during the Great Famine in Ireland and volunteered his services in the Crimea in 1855 to improve military catering. He was also a prolific inventor of kitchen gadgets, notably promoting the Magic Stove, used for cooking food at the table. This work, first published in 1849, was aimed at the middle classes. Conceived as a dialogue between two housewives, it contains hundreds of recipes and tips, giving modern readers a rich insight into household management of the time. Also reissued in this series are Soyer's Gastronomic Regenerator (1846) and Culinary Campaign (1857).
Travels in Brazil, in the Years 1817–1820
Authors: Spix Johann Baptist von , Martius C. F. P. von
Published: October 2014

First published in 1824, this is a two-volume English translation of part of the account by German naturalists Johann Baptist von Spix (1781–1826) and Carl Friedrich Philipp von Martius (1794–1868) of their Brazilian expedition, one of the nineteenth century's great scientific enterprises. Despite debilitating conditions (which would contribute to Spix's premature death), they accumulated a spectacular collection of specimens, including dozens of live animals and over 10,000 other examples of flora and fauna. Although no further volumes appeared, this wide-ranging work formed part of the library aboard the Beagle during Darwin's famous voyage. Volume 1 recounts the early stages of the expedition, covering the voyage from Trieste to Rio de Janeiro. It contains studies of the flora and fauna of Malta, Gibraltar and Madeira. The volume concludes with the arrival at São Paulo on 31 December 1817.
The Scientific Papers of Sir William Herschel
Authors: Herschel William
Published: October 2014

By the time of his death, William Herschel (1738–1822) had built revolutionary telescopes, identified hundreds of binary stars, and published astronomical papers in over forty volumes of the Royal Society's Philosophical Transactions. This two-volume collection, which originally appeared in 1912, was the first to gather together his scattered publications. It draws also on a wealth of previously unpublished material, from personal letters to numerous papers presented to the Philosophical Society of Bath. Although Herschel is best known for his discovery of Uranus, this collection highlights the true range of his observations and interests. Focusing on his early work, Volume 1 includes notes on the discovery of Uranus, unpublished papers on electricity, and studies of the lunar mountains and the poles of Mars - both of which he believed to be inhabited. It also features a biographical account by the historian of astronomy J. L. E. Dreyer.
The Mycenaean Tree and Pillar Cult and its Mediterranean Relations
Authors: Evans Arthur John
Published: October 2014

Sir Arthur John Evans (1851–1941), the pioneer of ancient Cretan archaeology, most famously excavated the ruins of Knossos and uncovered the remains of its Bronze Age Minoan civilisation (as detailed in The Palace of Minos at Knossos, also reissued in this series). In this highly illustrated work, first published in 1901, Evans surveys the recent archaeological evidence from his dig at Knossos as well as from other locations around the Mediterranean. He describes a variety of religious objects and symbols, especially those concerned with sacred stones, pillars and trees, which Evans argues are characteristic of religious worship in the Mycenaean period. He considers in particular the importance of the Cretan double-axe symbol, the labrys, its close link with depictions of bulls and its association with the labyrinth of Knossos. Elsewhere he examines the symbolism of the Lion Gate at Mycenae and finds parallels with similar artefacts found in Crete and Egypt.
Iceland
Authors: Forbes Charles Stuart
Published: October 2014

The nineteenth century saw an influx of British travellers to Iceland, drawn by growing interest in its saga literature or by the potential for scientific discovery offered by its volcanic and glacial landscapes. Charles Stuart Forbes (1829–76), an officer in the Royal Navy, was one of these adventurers. In this work, first published in 1860, he gives a vivid and detailed account of his journeys across the island, conveying his wonder at its natural phenomena and sharing his observations on its history, culture and way of life. A fervent supporter of Garibaldi, Forbes went on to publish in 1861 The Campaign of Garibaldi in the Two Sicilies (also reissued in this series). While making little reference here to the growing movement for independence from Denmark, the present work, written with colour and wit, remains an engaging source of information on Iceland.
Die musik des griechischen alterthumes
Authors: Westphal Rudolf
Published: October 2014

The German classical philologist Rudolf Westphal (1826─92) had originally studied theology at the University of Marburg before turning his attention to comparative linguistics. He learnt Sanskrit and Arabic and took a keen interest in Indo-European languages and Semitic grammar. In the late 1850s and early 1860s he joined his friend and fellow philologist August Rossbach (1823–98) at the University of Breslau (Wrocław) and later taught at Moscow's Imperial Lyceum. In this 1883 work, he gives an extensive account of melody and rhythm in ancient Greek music. Westphal is full of admiration for the philosopher Aristoxenus (born c.370 BCE), whom he hails as 'the founder of musicology'. Following Aristoxenus' distinction between melody (quality of tone) and rhythm (quantity of tone), Westphal divides his work into two parts that describe and exemplify these components in detail. His multi-volume Theorie der musischen Künste der Hellenen is also reissued in this series.
The History of Music
Authors: Naumann Emil
Published: October 2014

Scholar and composer Emil Naumann (1827–88) studied with Mendelssohn, and his compositions reflect the style of his teacher. He published several works on musical aesthetics and history, of which Illustrierte Musikgeschichte, written between 1880 and 1885, is his best known. It went through many editions and this English translation, first published in 1888, was prepared by the composer, pianist and writer Ferdinand Praeger (1815–91). To rectify the work's marked neglect of English music, chapters were added by its editor, the eminent Victorian musician Sir Frederick Gore Ouseley (1825–89), Professor of Music at Oxford. Lavishly illustrated and with musical examples throughout, this two-volume history was intended to 'aid in fostering ever-increasing interest in the most emotional and cherished of all the arts'. Volume 2 covers the eighteenth and nineteenth centuries, and includes an index.
Gold Mines of the Rand
Authors: Hatch F. H. , Chalmers J. A.
Published: October 2014

The mining engineer and petrologist Frederick Henry Hatch (1864–1932) left the Geological Survey of Great Britain in 1892, relocating to South Africa. He worked for De Beers and with John Hays Hammond for Cecil Rhodes, finding important new gold fields in Matabeleland and Mashonaland. Control of the gold mines was a significant factor in the tension between Dutch and English settlers that would result in the Second Boer War in 1899. Prior to this, Rhodes and Hammond were behind the abortive Jameson Raid, but Hatch had returned to England briefly and was not implicated. This 1895 work, written with South African mining engineer J. A. Chalmers, reveals the extent of gold reserves in the Transvaal, and the engineering skills needed to exploit them. It deals with geological, economic and legal aspects of the mining industry, remaining of interest to historians of South Africa and the British Empire.
Narrative of an Expedition to the Polar Sea
Authors: Wrangell Ferdinand Petrovich von
Published: October 2014

The explorer, soldier and geophysicist Sir Edward Sabine (1788–1883) served as astronomer on John Ross's 1818 expedition in search of the North-West Passage. His return to the Arctic, under William Parry in 1819–20, compounded a keen interest in geomagnetism and his publications earned him the Copley Medal of the Royal Society (whose presidency he would later hold). His experience and expertise made him a natural editor, therefore, of this Arctic narrative, translated into English from German by his wife, Elizabeth Juliana Leeves (1807–79), and published in 1840. It is the account by Ferdinand von Wrangell (1797–1870), a Russian explorer of Baltic German ancestry, regarding his expedition to survey Siberia's north-eastern coastline. Compiled from the notes of the scientists on board, this work offers a valuable and wide-ranging insight into an inaccessible and little-known portion of the globe.
Vorschule der Aesthetik
Authors: Fechner Gustav Theodor
Published: October 2014

Although Gustav Theodor Fechner (1801–87) had studied medicine at the University of Leipzig, he never practised as a doctor. In the 1820s he published satirical evaluations of the medical science of the day under the pseudonym 'Dr Mises' and supplemented his income by translating chemistry and physics texts. Increasingly he focused his studies on mathematics and physics, and the physical and physiological became recurrent themes in his work. With the publication of his Elemente der Psychophysik (1860), Fechner not only established the foundations of psychophysics as a field of research, but also pioneered much experimental psychology. This two-volume second edition of his 1876 work on the principles of aesthetics was published in 1897–8. In Volume 2, Fechner uses the principles that he established in Volume 1 and applies these in the analysis of different works of art.
Life of John Hullah
Authors: Hullah John
Published: October 2014

The composer and music teacher John Pyke Hullah (1812–84) enjoyed considerable success with The Village Coquettes, his 1836 opera with a libretto by Charles Dickens. He is best remembered, however, for his 'singing school for schoolmasters' which he directed at London's Exeter Hall in the 1840s and later at the specially built St Martin's Hall. Although his use of the French fixed sol-fa system was quickly superseded by Curwen's tonic sol-fa approach, his efforts - with the support of Sir James Kay-Shuttleworth - embedded music firmly in the school curriculum. An influence on the rapid growth of British amateur choral societies, he was also appointed the first government inspector of music in training colleges in 1872. First published in 1886, this biography was prepared from Hullah's notes by his second wife, Frances Rosser Hullah (1839–c.1921), a professional sculptor and writer on music for women's periodicals.
Recollections of A. N. Welby Pugin, and his Father, Augustus Pugin
Authors: Ferrey Benjamin
Published: October 2014

The architect and designer Augustus Welby Pugin (1812–52), whose early commissions included furniture for George IV at Windsor, assured his place in history through his work with Sir Charles Barry on the Palace of Westminster following the 1834 fire. A pivotal figure in Britain's Gothic Revival, he became a Roman Catholic in 1835, combining his religion with his devotion to the medieval in building projects such as Nottingham Cathedral, St George's Cathedral in Southwark, and Mount St Bernard Abbey in Leicestershire. Benjamin Ferrey (1810–80) studied architectural draughtsmanship under Augustus Charles Pugin (1762–1832). Boarding with the Pugins for seven years, he gained first-hand knowledge of father and son. This 1861 work is a lasting achievement in architectural biography. It includes a substantial appendix by Edmund Sheridan Purcell, a family friend whose own Catholicism equipped him to discuss the religious aspects of the younger Pugin's character and work.
Sub-millikelvin stabilization of a closed cycle cryocooler
Authors: Dubuis Guy , He Xi , Božović Ivan
Published: October 2014

Intrinsic temperature oscillations (with the amplitude up to 1 K) of a closed cycle cryocooler are stabilized by a simple thermal damping system. It employs three different materials with different thermal conductivity and specific heat at various temperatures. The amplitude of oscillations of the sample temperature is reduced to less than 1 mK, in the temperature range from 4 K to 300 K, while the cooling power is virtually undiminished. The damping system is small, inexpensive, can be retrofitted to most existing closed cycle cryocoolers, and may improve measurements of any temperature-sensitive physics properties.
Resolving anisotropic distributions of correlated vibrational motion in protein hydration water
Authors: Heyden Matthias
Published: October 2014

In this study, we analyze correlations of vibrational motion on the surface of a small globular protein and in its hydration shell. In contrast to single particle hydration water dynamics, which are perturbed by interactions with the protein solute only in the first few hydration layers, we find that correlated, collective motions extend into the surrounding solvent on a 10 Å length scale, specifically at far-infrared frequencies below 100 cm−1. As a function of frequency, we analyze the distribution of correlated longitudinal motions in the three-dimensional environment of the protein solute, as well as in the vicinity of different protein-water interfaces. An anisotropic distribution of these correlations is observed, which is related to specific protein-water vibrations and interactions at the interfaces, as well as flexibilities of solvent exposed sites. Our results show that coupling of protein and water dynamics leaves a three-dimensional imprint in the collective dynamics of its hydration shell, and we discuss potential implications for biomolecular function, e.g., molecular recognition and binding, and the dynamical coupling of proteins to their native solvation environment.
Tailored polarization of optical propagation in heterostructured nanowires
Authors: Skinner K. , Bluhm E. , Strange J. P. , Washburn S.
Published: October 2014

Nanowires comprising a metal (Au) segment and a semiconductor segment (CdSe) were grown through an electrochemical process that allows the shape of the interface between the materials to be abrupt (planar) or to be tailored to form off-axis conical profiles. Polarized light was used to excite plasmons in the exposed end of the Au segment, and emission was studied at the Au:CdSe interface and at the distal end of the nanowire. Both the relative intensities of the emissions and the polarizations of the light from the distal end were correlated with the shapes of the interfaces. It was shown that the emission intensity and the degree of polarization were controlled by the interface shape. Finite difference time-domain studies of different interface shapes support the experimental conclusions.
Hydrogen bonded structure, polarity, molecular motion and frequency fluctuations at liquid-vapor interface of a water-methanol mixture: An ab initio molecular dynamics study
Authors: Choudhuri Jyoti Roy , Chandra Amalendu
Published: October 2014

We have performed ab initio molecular dynamics simulations of a liquid-vapor interfacial system consisting of a mixture of water and methanol molecules. Detailed results are obtained for the structural and dynamical properties of the bulk and interfacial regions of the mixture. Among structural properties, we have looked at the inhomogeneous density profiles of water and methanol molecules, hydrogen bond distributions and also the orientational profiles of bulk and interfacial molecules. The methanol molecules are found to have a higher propensity to be at the interface than water molecules. It is found that the interfacial molecules show preference for specific orientations so as to form water-methanol hydrogen bonds at the interface with the hydrophobic methyl group pointing towards the vapor side. It is also found that for both types of molecules, the dipole moment decreases at the interface. It is also found that the local electric field of water influences the dipole moment of methanol molecules. Among the dynamical properties, we have calculated the diffusion, orientational relaxation, hydrogen bond dynamics, and vibrational frequency fluctuations in bulk and interfacial regions. It is found that the diffusion and orientation relaxation of the interfacial molecules are faster than those of the bulk. However, the hydrogen bond lifetimes are longer at the interface which can be correlated with the time scales found from the decay of frequency time correlations. The slower hydrogen bond dynamics for the interfacial molecules with respect to bulk can be attributed to diminished cooperative effects at the interface due to reduced density and number of hydrogen bonds.
Full dimensional Franck-Condon factors for the acetylene $\tilde{\mathbf {A}}$Ã 1
A
u—$\mathbf {\tilde{X}}$X̃ $\mathbf {^1\Sigma _g^+}$Σg+1 transition. I. Method for calculating polyatomic linear—bent vibrational intensity factors and evaluation of calculated intensities for the gerade vibrational modes in acetylene
Authors: Park G. Barratt
Published: October 2014

Franck-Condon vibrational overlap integrals for the $\tilde{\rm {A}}$Ã $\rm {^1A_u}$Au1—$\rm {\tilde{X}}$X̃ $\rm {^1\Sigma _g^+}$Σg+1 transition in acetylene have been calculated in full dimension in the harmonic normal mode basis. The calculation uses the method of generating functions first developed for polyatomic Franck-Condon factors by Sharp and Rosenstock [J. Chem. Phys. 41(11), 3453–3463 (1964)], and previously applied to acetylene by Watson [J. Mol. Spectrosc. 207(2), 276–284 (2001)] in a reduced-dimension calculation. Because the transition involves a large change in the equilibrium geometry of the electronic states, two different types of corrections to the coordinate transformation are considered to first order: corrections for axis-switching between the Cartesian molecular frames and corrections for the curvilinear nature of the normal modes at large amplitude. The angular factor in the wavefunction for the out-of-plane component of the trans bending mode, $\nu _4^{\prime \prime }$ν4″, is treated as a rotation, which results in an Eckart constraint on the polar coordinates of the bending modes. To simplify the calculation, the other degenerate bending mode, $\nu _5^{\prime \prime }$ν5″, is integrated in the Cartesian basis and later transformed to the constrained polar coordinate basis, restoring the conventional v and l quantum numbers. An updated $\tilde{\mathrm{A}}$Ã-state harmonic force field obtained recently in the R. W. Field research group is evaluated. The results for transitions involving the gerade vibrational modes are in qualitative agreement with experiment. Calculated results for transitions involving ungerade modes are presented in Paper II of this series [G. B. Park, J. H. Baraban, and R. W. Field, “Full dimensional Franck–Condon factors for the acetylene $\tilde{\rm {A}}$Ã $\rm {^1A_u}$Au1—$\rm {\tilde{X}}$X̃ $\rm {^1\Sigma _g^+}$Σg+1 transition. II. Vibrational overlap factors for levels involving excitation in ungerade modes,” J. Chem. Phys. 141, 134305 (2014)].
Binary-real coding genetic algorithm for wind turbine positioning in wind farm
Authors: Chen K. , Song M. X. , Zhang X.
Published: October 2014

In this paper, the wind turbine positioning problem is discussed. Binary-real coding method that combines binary coding method with real coding method is proposed. Wind turbine layout is optimized based on the linear wake model and genetic algorithm, with the target of minimizing the cost per unit power output or maximizing the profit of wind farm. Turbine power curve model with power control mechanisms is used and Weibull distribution is employed to describe the wind conditions. Two cases with simple models and a case with realistic models are used to test the present method. The results show that the new coding method inherits the advantages of both methods. The positions and the number of turbines are adjusted in the evolution process. The proposed coding method obtains the best number of wind turbines and the optimized layouts. It is an effective solution strategy for wind turbine positioning problem.
Analytic calculations of hyper-Raman spectra from density functional theory hyperpolarizability gradients
Authors: Ringholm Magnus , Bast Radovan , Oggioni Luca , Ekström Ulf , Ruud Kenneth
Published: October 2014

We present the first analytic calculations of the geometrical gradients of the first hyperpolarizability tensors at the density-functional theory (DFT) level. We use the analytically calculated hyperpolarizability gradients to explore the importance of electron correlation effects, as described by DFT, on hyper-Raman spectra. In particular, we calculate the hyper-Raman spectra of the all-trans and 11-cis isomers of retinal at the Hartree-Fock (HF) and density-functional levels of theory, also allowing us to explore the sensitivity of the hyper-Raman spectra on the geometrical characteristics of these structurally related molecules. We show that the HF results, using B3LYP-calculated vibrational frequencies and force fields, reproduce the experimental data for all-trans-retinal well, and that electron correlation effects are of minor importance for the hyper-Raman intensities.
Real space electrostatics for multipoles. I. Development of methods
Authors: Lamichhane Madan , Gezelter J. Daniel , Newman Kathie E.
Published: October 2014

We have extended the original damped-shifted force (DSF) electrostatic kernel and have been able to derive three new electrostatic potentials for higher-order multipoles that are based on truncated Taylor expansions around the cutoff radius. These include a shifted potential (SP) that generalizes the Wolf method for point multipoles, and Taylor-shifted force (TSF) and gradient-shifted force (GSF) potentials that are both generalizations of DSF electrostatics for multipoles. We find that each of the distinct orientational contributions requires a separate radial function to ensure that pairwise energies, forces, and torques all vanish at the cutoff radius. In this paper, we present energy, force, and torque expressions for the new models, and compare these real-space interaction models to exact results for ordered arrays of multipoles. We find that the GSF and SP methods converge rapidly to the correct lattice energies for ordered dipolar and quadrupolar arrays, while the TSF is too severe an approximation to provide accurate convergence to lattice energies. Because real-space methods can be made to scale linearly with system size, SP and GSF are attractive options for large Monte Carlo and molecular dynamics simulations, respectively.
Real space electrostatics for multipoles. II. Comparisons with the Ewald sum
Authors: Lamichhane Madan , Newman Kathie E. , Gezelter J. Daniel
Published: October 2014

We report on tests of the shifted potential (SP), gradient shifted force (GSF), and Taylor shifted force (TSF) real-space methods for multipole interactions developed in Paper I of this series, using the multipolar Ewald sum as a reference method. The tests were carried out in a variety of condensed-phase environments designed to test up to quadrupole-quadrupole interactions. Comparisons of the energy differences between configurations, molecular forces, and torques were used to analyze how well the real-space models perform relative to the more computationally expensive Ewald treatment. We have also investigated the energy conservation, structural, and dynamical properties of the new methods in molecular dynamics simulations. The SP method shows excellent agreement with configurational energy differences, forces, and torques, and would be suitable for use in Monte Carlo calculations. Of the two new shifted-force methods, the GSF approach shows the best agreement with Ewald-derived energies, forces, and torques and also exhibits energy conservation properties that make it an excellent choice for efficient computation of electrostatic interactions in molecular dynamics simulations. Both SP and GSF are able to reproduce structural and dynamical properties in the liquid models with excellent fidelity.
Computational quantum chemistry for single Heisenberg spin couplings made simple: Just one spin flip required
Authors: Mayhall Nicholas J. , Head-Gordon Martin
Published: October 2014

We highlight a simple strategy for computing the magnetic coupling constants, J, for a complex containing two multiradical centers. On the assumption that the system follows Heisenberg Hamiltonian physics, J is obtained from a spin-flip electronic structure calculation where only a single electron is excited (and spin-flipped), from the single reference with maximum \documentclass[12pt]{minimal}\begin{document}$\hat{S}_z$\end{document}Ŝz, M, to the M − 1 manifold, regardless of the number of unpaired electrons, 2M, on the radical centers. In an active space picture involving 2M orbitals, only one β electron is required, together with only one α hole. While this observation is extremely simple, the reduction in the number of essential configurations from exponential in M to only linear provides dramatic computational benefits. This (M, M − 1) strategy for evaluating J is an unambiguous, spin-pure, wave function theory counterpart of the various projected broken symmetry density functional theory schemes, and likewise gives explicit energies for each possible spin-state that enable evaluation of properties. The approach is illustrated on five complexes with varying numbers of unpaired electrons, for which one spin-flip calculations are used to compute J. Some implications for further development of spin-flip methods are discussed.
The remarkable hydration of the antifreeze protein Maxi: A computational study
Authors: Sharp Kim A.
Published: October 2014

The long four-helix bundle antifreeze protein Maxi contains an unusual core for a globular protein. More than 400 ordered waters between the helices form a nano-pore of internal water about 150 Å long. Molecular dynamics simulations of hydrated Maxi were carried out using the CHARMM27 protein forcefield and the TIP3P water model. Solvation in the core and non-core first hydration shell was analyzed in terms of water-water H-bond distance-angle distributions. The core had an increased population of low-angle H-bonds between water pairs relative to bulk water. Enhancement of low angle H-bonds was particularly pronounced for water pairs at the interfaces between apolar and polar regions inside the protein core, characteristic of the anchored clathrate solvation structure seen previously in the ice-nuclei binding surfaces of type I, type III, and beta-helical antifreeze proteins. Anchored clathrate type solvation structure was not seen in the exterior solvation shell except around residues implicated in ice binding. Analysis of solvation dynamics using water residence times and diffusion constants showed that exterior solvation shell waters exchanged rapidly with bulk water, with no difference between ice-binding and non-binding residues. Core waters had about ten-fold slower diffusion than bulk water. Water residence times around core residues averaged about 8 ps, similar to those on the exterior surface, but they tended to exchange primarily with other core water, resulting in longer, >40 ps residence times within the core. Preferential exchange or diffusion of the water along the long axis of the water core of Maxi was not detected.
A 32-channel photon counting module with embedded auto/cross-correlators for real-time parallel fluorescence correlation spectroscopy
Authors: Gong S. , Labanca I. , Rech I. , Ghioni M.
Published: October 2014

Fluorescence correlation spectroscopy (FCS) is a well-established technique to study binding interactions or the diffusion of fluorescently labeled biomolecules in vitro and in vivo. Fast FCS experiments require parallel data acquisition and analysis which can be achieved by exploiting a multi-channel Single Photon Avalanche Diode (SPAD) array and a corresponding multi-input correlator. This paper reports a 32-channel FPGA based correlator able to perform 32 auto/cross-correlations simultaneously over a lag-time ranging from 10 ns up to 150 ms. The correlator is included in a 32 × 1 SPAD array module, providing a compact and flexible instrument for high throughput FCS experiments. However, some inherent features of SPAD arrays, namely afterpulsing and optical crosstalk effects, may introduce distortions in the measurement of auto- and cross-correlation functions. We investigated these limitations to assess their impact on the module and evaluate possible workarounds.
Vapor pressures of 1,3-dialkylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquids with long alkyl chains
Authors: Rocha Marisa A. A. , Coutinho João A. P. , Santos Luís M. N. B. F.
Published: October 2014

This work presents the vapor pressure at several temperatures for the 1,3-dialkylimidazolium bis(trifluoromethylsulfonyl)imide series, [CN/2CN/2im][NTf2] (N = 14, 16, 18, and 20), measured by a Knudsen effusion method combined with a quartz crystal microbalance. The thermodynamic properties of vaporization of the ionic liquids under study are analysed together with the results obtained previously for the shorter alkyl chain length [CN/2CN/2im][NTf2] (N = 2, 4, 6, 8, 10, and 12), in order to evaluate the effect of the alkyl side chains of the cation and to get additional insights concerning the nanostructuration of ionic liquids. The symmetry effect is explored, based on the comparison with the asymmetric imidazolium based ionic liquids, [CN-1C1im][NTf2]. A trend shift on the thermodynamic properties of vaporization along the alkyl side chains of the extended symmetric ionic liquids, around [C6C6im][NTf2], was detected. An intensification of the odd-even effect was observed starting from [C6C6im][NTf2], with higher enthalpies and entropies of vaporization for the odd numbered ionic liquids, [C7C7im][NTf2] and [C9C9im][NTf2]. Similar, but less pronounced, odd-even effect was found for the symmetric ionic liquids with lower alkyl side chains length, [CN/2CN/2im][NTf2] (with N = 4, 6, 8, 10, and 12). This effect is related with the predominant orientation of the terminal methyl group of the alkyl chain to the imidazolium ring and their influence in the cation-anion interaction. The same Critical Alkyl length at the hexyl, (C6C1and C6C6) was found for both asymmetric and symmetric series indicating that the nanostructuration of the ionic liquids is related with alkyl chain length.
Design of a Casimir-driven parametric amplifier
Authors: Imboden M. , Morrison J. , Campbell D. K. , Bishop D. J.
Published: October 2014

In this paper, we discuss a design for a MEMS parametric amplifier modulated by the Casimir force. We present the theory for such a device and show that it allows for the implementation of a very sensitive voltage measuring technique, where the amplitude of a high quality factor resonator includes a tenth power dependency on an applied DC voltage. This approach opens up a new and powerful measuring modality, applicable to other measurement types.