Meta-analysis: the molecular organization of non-fullerene acceptors

P Mondelli, G Boschetto, PN Horton, P Tiwana… - Materials …, 2020 - pubs.rsc.org
The rapid development of Non-Fullerene Acceptors (NFAs) for organic solar cells has
recently pushed the Power Conversion Efficiencies (PCE) over the 15% threshold …

Optoelectronic and thermodynamic properties, infrared and Raman spectra of NbO2 and Nb2O5 from DFT formalism

RC Carvalho, MEV Mendonça, MS Tavares… - Journal of Physics and …, 2022 - Elsevier
Abstract All Niobium (Nb)-based materials have been widely investigated in recent decades
due to a series of special applications in the high-tech industry, namely, in the aerospace …

[图书][B] Quantum chemistry simulation of biological molecules

EL Albuquerque, UL Fulco, EWS Caetano, VN Freire - 2021 - books.google.com
Nano-biotechnology crosses the boundaries between physics, biochemistry and
bioengineering, and has profound implications for the biomedical engineering industry. This …

Structural, electronic and optical properties of monoclinic Na2Ti3O7 from density functional theory calculations: A comparison with XRD and optical absorption …

AA Araújo-Filho, FLR Silva, A Righi, MB da Silva… - Journal of Solid State …, 2017 - Elsevier
Powder samples of bulk monoclinic sodium trititanate Na 2 Ti 3 O 7 were prepared carefully
by solid state reaction, and its monoclinic P2 1/m crystal structure and morphology were …

Electronic band structure, mechanical and optical characteristics of new lead-free halide perovskites for solar cell applications based on DFT computation

Y Nassah, A Benmakhlouf, L Hadjeris… - Bulletin of Materials …, 2023 - Springer
Recently, photovoltaic solar cells have been revolutionized by adopting ABX3 halide
perovskite materials as photoabsorbers. In the recent past, lead halide perovskites have …

Structural, elastic, electronic, chemical bonding and optical properties of Cu-based oxides ACuO (A= Li, Na, K and Rb): An ab initio study

A Bouhemadou, O Boudrifa, N Guechi… - Computational materials …, 2014 - Elsevier
Ab initio total energy calculations were performed to study in details the structural, elastic,
electronic, chemical bonding and optical properties of Cu-based ternary oxides ACuO (A …

Investigating the molecular crystals of L-Alanine, DL-Alanine, β-Alanine, and Alanine hydrogen chloride: Experimental and DFT analysis of structural and …

EWS Caetano, JB Silva, CHV Bruno… - Journal of Molecular …, 2024 - Elsevier
In this study, DFT calculations were employed to assess and contrast the structural,
electronic, and optical characteristics of five alanine crystal forms. The Perdew-Burke …

Intermolecular interactions of cn-716 and acyl-KR-aldehyde dipeptide inhibitors against Zika virus

DMO Campos, KS Bezerra, SC Esmaile… - Physical Chemistry …, 2020 - pubs.rsc.org
The emergent Zika virus (ZIKV) infection has become a threat to global health due to its
association with severe neurological abnormalities, namely Guillain–Barré Syndrome (GBS) …

Theoretical and experimental study of the optoelectronic, thermodynamic and vibrational properties of the nanostructure of m-WO3

R Gomes, G de Sousa Pinheiro, EC Serra… - Ceramics …, 2024 - Elsevier
Abstract Tungsten trioxide (WO 3), an n-type semiconductor, has attracted attention due to its
diversity of properties, such as catalytic activity, gas sensing capabilities, photochromic …

Antipsychotic haloperidol binding to the human dopamine D3 receptor: Beyond docking through QM/MM refinement toward the design of improved schizophrenia …

G Zanatta, G Nunes, EM Bezerra… - ACS Chemical …, 2014 - ACS Publications
As the dopamine D3R receptor is a promising target for schizophrenia treatment, an
improved understanding of the binding of existing antipsychotics to this receptor is crucial for …