Comprehensive understanding of multiple resonance thermally activated delayed fluorescence through quantum chemistry calculations by Katsuyuki Shizu, Hironori Kaji

“…Here, the emission mechanism of a representative MR-TADF molecule is studied through quantum chemistry calculations, with two consecutive decay processes unveiled.…”
Get full text

Potential new cancer biomarkers revealed by quantum chemistry associated with bioinformatics in the study of selectin polymorphisms by Larissa Teodoro Rabi, Davi Zanoni Valente, Elisangela de Souza Teixeira, Karina Colombera Peres, Michell de Oliveira Almeida, Natassia Elena Bufalo, Laura Sterian Ward

Subjects: Get full text

Quantum Chemistry–Machine Learning Approach for Predicting Properties of Lewis Acid–Lewis Base Adducts by Hieu Huynh, Thomas J. Kelly, Linh Vu, Tung Hoang, Phuc An Nguyen, Tu C. Le, Emily A. Jarvis, Hung Phan

Get full text

Comparative study of benznidazole encapsulation in boron nitride and carbon nanotubes: A quantum chemistry study by Jeziel Rodrigues Santos, Osmair Vital de Oliveira, Rafael Giordano Viegas, José Divino dos Santos, Elson Longo

“…Quantum chemistry methods were used to study boron nitride and carbon nanotubes as possible carriers of antichagasic benznidazole to improve their water solubility and bioavailability. …”
Get full text

Fragment molecular orbital-based variational quantum eigensolver for quantum chemistry in the age of quantum computing by Hocheol Lim, Doo Hyung Kang, Jeonghoon Kim, Aidan Pellow-Jarman, Shane McFarthing, Rowan Pellow-Jarman, Hyeon-Nae Jeon, Byungdu Oh, June-Koo Kevin Rhee, Kyoung Tai No

“…Therefore, our FMO/VQE method exemplifies how integrating fragment-based quantum chemistry with quantum algorithms can enhance scalability, facilitating more complex molecular simulations and aligning with quantum computing advancements.…”
Get full text

Environmental impact of PFAS: Filling data gaps using theoretical quantum chemistry and QSPR modeling by Michalina Mudlaff, Anita Sosnowska, Leonid Gorb, Natalia Bulawska, Karolina Jagiello, Tomasz Puzyn

Get full text

Assessing the stability of Pd-exchanged sites in zeolites with the aid of a high throughput quantum chemistry workflow by Hassan A. Aljama, Martin Head-Gordon, Alexis T. Bell

Get full text

Molecular-based asphalt oxidation reaction mechanism and aging resistance optimization strategies based on quantum chemistry by Shuang Liu, Liyan Shan, Guannan Li, B. Shane Underwood, Cong Qi

Subjects: Get full text

Deep variational quantum eigensolver for excited states and its application to quantum chemistry calculation of periodic materials by Kaoru Mizuta, Mikiya Fujii, Shigeki Fujii, Kazuhide Ichikawa, Yutaka Imamura, Yukihiro Okuno, Yuya O. Nakagawa

“…Finally, we classically simulate our modified Deep VQE for quantum chemistry calculation of a periodic hydrogen chain as a typical periodic material. …”
Get full text

Organophosphorus Azoles Incorporating a Tetra-, Penta-, and Hexacoordinated Phosphorus Atom: NMR Spectroscopy and Quantum Chemistry by Lyudmila Larina

“…The review presents extensive data (from the author’s work and the literature) on the stereochemical structure of functionalized organophosphorus azoles (pyrroles, pyrazoles, imidazoles and benzazoles) and related compounds, using multinuclear ¹H, ¹³C, ³¹P NMR spectroscopy and quantum chemistry. ³¹P NMR spectroscopy, combined with high-level quantum-chemical calculations, is the most convenient and reliable approach to studying tetra-, penta-, and hexacoordinated phosphorus atoms of phosphorylated <i>N</i>-vinylazoles and evaluating their Z/E isomerization.…”
Get full text

Overlap-ADAPT-VQE: practical quantum chemistry on quantum computers via overlap-guided compact Ansätze by César Feniou, Muhammad Hassan, Diata Traoré, Emmanuel Giner, Yvon Maday, Jean-Philip Piquemal

“…Since this compression strategy can also be initialized with accurate Selected-Configuration Interaction (SCI) classical target wave-functions, it paves the way for chemically accurate simulations of larger systems, and strengthens the promise of decisively surpassing classical quantum chemistry through the power of quantum computing.…”
Get full text

Description of surfactant 2D monolayer formation at the air/water interface within semiempirical quantum chemistry by E.S. Kartashynska, D. Vollhardt

Get full text

Computational quantum chemistry, molecular docking, and ADMET predictions of imidazole alkaloids of Pilocarpus microphyllus with schistosomicidal properties. by Jefferson A Rocha, Nayra C S Rego, Bruna T S Carvalho, Francisco I Silva, Jose A Sousa, Ricardo M Ramos, Ionara N G Passos, Josué de Moraes, Jose R S A Leite, Francisco C A Lima

Get full text

Variational Quantum Chemistry Programs in <span style="font-variant: small-caps">JaqalPaq</span> by Oliver G. Maupin, Andrew D. Baczewski, Peter J. Love, Andrew J. Landahl

Subjects: Get full text

Investigation of the reaction of the Direct Synthesis of alkoxysilanes and organoalkoxysilanes from silicon, alcohols and ethers by quantum chemistry methods. by S. P. Knyazev, A. D. Kirilin, E. A. Chernyshov, P. A. Storozhenko

Get full text

Intermolecular Interactions of Edaravone in Aqueous Solutions of Ethaline and Glyceline Inferred from Experiments and Quantum Chemistry Computations by Piotr Cysewski, Tomasz Jeliński, Maciej Przybyłek

Get full text

Author Correction: Interacting topological quantum chemistry in 2D with many-body real space invariants by Jonah Herzog-Arbeitman, B. Andrei Bernevig, Zhi-Da Song

Get full text

High energy electron scattering/ by 270754 Bonham, Russell A., Fink, Manfred

Subjects:

Quantum theory of polymers : proceedings / by Nato Advanced Study Institute on Electronic Structure and Properties of Polymers (1977: Facultes Universitaires de Namur), Andre, Jean-Marie, Delhalle, Joseph, Ladik, Jauos

Subjects:

Recent advances in the Quantum theory of polymers : proceedings of the Workshop held in Namur (Belgium), 1979 / by Andre, J. M.

Subjects: