Category Archives: What is new

Physical Chemistry: The Simple Hückel Method (Part II)

Posted on November 5, 2020 by Danilo Roccatano

In the previous article, we have learn how to set up the Hückel determinant for an aromatic molecule based on the topology of the pi-bonds. In this second part, we are going to learn how to calculate from the determinantal … Continue reading →

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A Practical Introduction to the C Language for Computational Chemistry. Part 2

Posted on September 27, 2020 by Danilo Roccatano

In the first part of this introduction to C language, we have learnt the basic of the C language by writing simple programs for the calculation of the non-bonded interaction between two particles at variable distances. Some solutions to the … Continue reading →

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The Dandelion (Taraxacum Officinalis) and OpenCV

Posted on September 16, 2020 by Danilo Roccatano

The dandelion’s pallid tubeAstonishes the grass,And winter instantly becomesAn Infinite Alas — The tube uplifts a signal BudAnd then a shouting Flower, —The Proclamation of the SunsThat septulture is o’er. – Emily Dickinson The yellow flowers and the delicate and … Continue reading →

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Chimica Fisica: La Termodinamica, La Meravigliosa Cattedrale Della Scienza. Parte I.

Posted on August 7, 2020 by Danilo Roccatano

Indipendentemente dai motivi del culto, le antiche cattedrali invitano ad un’ammirata contemplazione, ispirano rispetto e quiete. Anche il visitatore piu’ disinvolto non si esimere dal moderare la voce, non insiste in argomenti futili: delle navate, l’eco delle sue stesse parole … Continue reading →

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Programming in Awk Language. LiStLA: Little Statistics Library in Awk. Part I.

Posted on June 30, 2020 by Danilo Roccatano

In the following previous Awk programming articles The AWK Programming Language Awk Programming II: Life in a Shell Awk Programming III: the One-Dimensional Cellular Automaton I have given a short introduction to this very useful Unix program by also showing two example of … Continue reading →

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Molekulare Maschinen: Die Coronavirus SARS-CoV-2 Bedrohung, Teil I.

Posted on May 5, 2020 by Danilo Roccatano

Was Freunde mit und für uns tun, ist auch ein Erlebtes; denn es stärkt und fördert unsere Persönlichkeit. Was Feinde gegen uns unternehmen, erleben wir nicht, wir erfahren’s nur, lehnen’s ab und schützen uns dagegen wie gegen Frost, Sturm, Regen … Continue reading →

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Retro programming nostalgia IV: L’Equilibrio e la Titolazione Acido/Base

Posted on April 14, 2020 by Danilo Roccatano

La motivazione per questo articolo nasce dal mio interesse per il retro-computing connesso, da una parte, alla rivalutazione delle mie esplorazioni giovanili del calcolo scientifico in linguaggio BASIC e dall’altra, alla popolarità che, negli ultimi anni, stanno avendo nel settore … Continue reading →

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Modelling Natural Shapes: (Easter) Eggs 2020

Posted on April 12, 2020 by Danilo Roccatano

One year ago, I wrote an article about the modelling of the egg shapes, promising at one point to come back on the topics. A next step in studying eggs shapes is to look to real one or a copy … Continue reading →

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Molecular Machines: the Coronavirus SARS-CoV-2 Menace. Part I

Posted on March 5, 2020 by Danilo Roccatano

“If you know the enemy and know yourself, you need not fear the result of a hundred battles. If you know yourself but not the enemy, for every victory gained you will also suffer a defeat. If you know neither … Continue reading →

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Physical Chemistry. The Particle in a Box I: the Schrödinger Equation in One-dimension

Posted on February 17, 2020 by Danilo Roccatano

In 1926, the Austrian physicist Erwin Schrödinger (1887-1961) made a fundamental mathematical discovery that had a profound impact on the study of the molecular world (in 1933, Schrödinger was awarded with the Nobel prize in Physics just 7 years later … Continue reading →

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