From DFT to machine learning: recent approaches to materials science–a review
Recent advances in experimental and computational methods are increasing the quantity
and complexity of generated data. This massive amount of raw data needs to be stored and …
and complexity of generated data. This massive amount of raw data needs to be stored and …
[HTML][HTML] Space–charge limited current in nanodiodes: Ballistic, collisional, and dynamical effects
Space–charge limited current in nanodiodes: Ballistic, collisional, and dynamical effects |
Journal of Applied Physics | AIP Publishing Skip to Main Content Umbrella Alt Text Umbrella Alt …
Journal of Applied Physics | AIP Publishing Skip to Main Content Umbrella Alt Text Umbrella Alt …
Classical dynamical density functional theory: from fundamentals to applications
Classical dynamical density functional theory (DDFT) is one of the cornerstones of modern
statistical mechanics. It is an extension of the highly successful method of classical density …
statistical mechanics. It is an extension of the highly successful method of classical density …
Chemi-and bioluminescence of cyclic peroxides
Bioluminescence is a phenomenon that has fascinated mankind for centuries. Today the
phenomenon and its sibling, chemiluminescence, have impacted society with a number of …
phenomenon and its sibling, chemiluminescence, have impacted society with a number of …
[HTML][HTML] Perspective: Fundamental aspects of time-dependent density functional theory
NT Maitra - The Journal of Chemical Physics, 2016 - pubs.aip.org
In the thirty-two years since the birth of the foundational theorems, time-dependent density
functional theory has had a tremendous impact on calculations of electronic spectra and …
functional theory has had a tremendous impact on calculations of electronic spectra and …
Synergistic engineering of end-capped acceptor and bridge on arylborane-arylamine macrocycles to boost the photovoltaic properties of organic solar cells
A new stream of donor-π-acceptor (D-π-A) type arylborane-arylamine based donor
contributors namely (BN1, BN2, BN3, BN4, BN5) have been drafted by substituting the …
contributors namely (BN1, BN2, BN3, BN4, BN5) have been drafted by substituting the …
Theoretical chemical kinetics in tropospheric chemistry: methodologies and applications
L Vereecken, DR Glowacki, MJ Pilling - Chemical reviews, 2015 - ACS Publications
Chemical kinetics is central in much of tropospheric chemistry and in modeling tropospheric
chemical processes. Chemical reaction rate coefficients and product yields have traditionally …
chemical processes. Chemical reaction rate coefficients and product yields have traditionally …
Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory
We present a framework for obtaining reliable solid-state charge and optical excitations and
spectra from optimally tuned range-separated hybrid density functional theory. The …
spectra from optimally tuned range-separated hybrid density functional theory. The …
Designing of benzodithiophene (BDT) based non-fullerene small molecules with favorable optoelectronic properties for proficient organic solar cells
A Rasool, S Zahid, RA Shehzad, MS Akhter… - Computational and …, 2021 - Elsevier
To extinguish the thirst of extraordinary tailback in the stock of energy and to jack up the
operational effectiveness of organic solar cells, 5 new donor molecules namely BDTM1 …
operational effectiveness of organic solar cells, 5 new donor molecules namely BDTM1 …