Current trends in computer aided drug design and a highlight of drugs discovered via computational techniques: A review

VT Sabe, T Ntombela, LA Jhamba… - European Journal of …, 2021 - Elsevier
Computer-aided drug design (CADD) is one of the pivotal approaches to contemporary pre-
clinical drug discovery, and various computational techniques and software programs are …

A critical review of machine learning techniques on thermoelectric materials

X Wang, Y Sheng, J Ning, J Xi, L Xi, D Qiu… - The Journal of …, 2023 - ACS Publications
Thermoelectric (TE) materials can directly convert heat to electricity and vice versa and have
broad application potential for solid-state power generation and refrigeration. Over the past …

Predicting thermoelectric properties from chemical formula with explicitly identifying dopant effects

GS Na, S Jang, H Chang - npj Computational Materials, 2021 - nature.com
Dopants play an important role in synthesizing materials to improve target materials
properties or stabilize the materials. In particular, the dopants are essential to improve …

Weak-Bonding Elements Lead to High Thermoelectric Performance in BaSnS3 and SrSnS3: A First-Principles Study

Z Li, H Xie, Y Xia, S Hao, K Pal… - Chemistry of …, 2022 - ACS Publications
SnS2, an earth-abundant and ecofriendly material, is limited as a thermoelectric material
because of the high lattice thermal conductivity κL and low carrier mobility μ. By introducing …

Recent progress in phosphide materials for thermoelectric conversion

RJ Quinn, JWG Bos - Journal of Materials Chemistry A, 2023 - pubs.rsc.org
Thermoelectric materials allow for the interconversion of heat and electricity. Rapid progress
has been made in materials performance but there is a continuing need for the exploration …

Ca 4 Sb 2 O and Ca 4 Bi 2 O: two promising mixed-anion thermoelectrics

W Rahim, JM Skelton, DO Scanlon - Journal of Materials Chemistry A, 2021 - pubs.rsc.org
The environmental burden of fossil fuels and the rising impact of global warming have
created an urgent need for sustainable clean energy sources. This has led to widespread …

Artificial intelligence for learning material synthesis processes of thermoelectric materials

GS Na - Chemistry of Materials, 2023 - ACS Publications
Various calculation-based and data-driven methods have been proposed to discover high-
performance thermoelectric materials for sustainable energy resources. However, although …

Strategies to enhance the performance of thermoelectric materials: a review

A Bugalia, V Gupta, N Thakur - Journal of Renewable and Sustainable …, 2023 - pubs.aip.org
Various techniques to enhance the performance of thermoelectric materials have been
reviewed in an unified way. The influence of synthesis techniques, post-synthesis treatment …

Tensile strain as an efficient way to tune transport properties of Graphdiyne/Borophene hetero-bilayers; a first principle investigation

S Jalili, A Pakzadiyan - Computational Materials Science, 2023 - Elsevier
Thermoelectric materials have attracted much attention due to their crucial role in heat
conversion and cooling applications. Transport properties effectively conduct …

Relativistic electronic structure and photovoltaic performance of K 2 CsSb

R Wu, AM Ganose - Journal of Materials Chemistry A, 2023 - pubs.rsc.org
The discovery of an efficient and cost-effective photovoltaic absorber is urgently needed to
meet global emission targets. Antimony-based materials have emerged as promising non …