Author Archives: Danilo Roccatano

About Danilo Roccatano

I have a Doctorate in chemistry at the University of Roma “La Sapienza”. I led educational and research activities at different universities in Italy, The Netherlands, Germany and now in the UK. I am fascinated by the study of nature with theoretical models and computational. For years, my scientific research is focused on the study of molecular systems of biological interest using the technique of Molecular Dynamics simulation. I have developed a server (the link is in one of my post) for statistical analysis at the amino acid level of the effect of random mutations induced by random mutagenesis methods. I am also very active in the didactic activity in physical chemistry, computational chemistry, and molecular modeling. I have several other interests and hobbies as video/photography, robotics, computer vision, electronics, programming, microscopy, entomology, recreational mathematics and computational linguistics.

Physical Chemistry: The Simple Hückel Method (Part III)

Posted on December 19, 2020 by Danilo Roccatano

In the previous article, we have learn how to set up the Hückel determinant for conjugated linear molecules based on the topology of the -bonds. In this third article, we will apply the method to cyclic molecules and will derive … Continue reading →

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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 3

Posted on October 16, 2020 by Danilo Roccatano

Sphere. From Space, from Space, Sir: whence else? Square. Pardon me, my Lord, but is not your Lordship already in Space, your Lordship and his humble servant, even at this moment? Sphere. Pooh! what do you know of Space? Define Space. Square. Space, my … 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. LiStaLiA: 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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Le Macchine Molecolari: La minaccia del Coronavirus SARS-CoV-2. Parte I

Posted on April 25, 2020 by Danilo Roccatano

Difficilmente è vinto colui che sa conoscere le forze sue e quelle del nemico. Nicollò Machiavelli in Dell’arte della guerra (1519-1520) Un virus è la vita nella forma più semplice. È la riduzione minimalista di un organismo ai suoi elementi … 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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