Results 51 to 60 of about 12,411,912 (281)

Ergo: An open-source program for linear-scaling electronic structure calculations

SoftwareX, 2018
Ergo is a C++ program for all-electron Hartree–Fock and Kohn–Sham density functional theory electronic structure calculations using Gaussian basis sets. The program uses algorithms for which the computational cost increases linearly with system size for ...
Elias Rudberg, Emanuel H. Rubensson, Paweł Sałek, Anastasia Kruchinina   +3 more
doaj   +1 more source

Mechanisms and therapeutic opportunities of the ribotoxic stress response in cancer

Molecular Oncology, EarlyView.
Cancer cells' high translational demand creates opportunities to therapeutically target ribosome function. Ribosome stalling and collisions activate ZAKα and the ribotoxic stress response (RSR), which can trigger rapid, p53‐independent apoptosis in cancer.
Anastassiya Kim, Maryam Aslam, Elouise Torruella, Alphons Sony, Asif Rahman, Simira Smith, Columba de la Parra, Moira Sauane   +7 more
wiley   +1 more source

A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitrones with strained allenes

, 2017
The molecular electron density theory study of this [3 + 2] cycloaddition reveals that the strain present in the cyclic allene changes its reactivity to that characteristic of highly reactive radical species.
Pérez, P., Domingo, L.R., Luis R. Domingo, Patricia Pérez, Ríos-Gutiérrez, M., Mar Ríos-Gutiérrez   +5 more
core   +1 more source

Density-functional calculations of molecular electron affinities

Journal of the Brazilian Chemical Society, 1999
Electron affinities of twelve small molecules were calculated by density functional theory using two different functionals(B88-P86 and B3LYP) combined with three different basis sets(6-31++G** ; 6-311++G** ; aug-cc-pVTZ).
Takahata Yuji, Chong Delano P.
doaj  

Atomic high-spin cobalt(II) center for highly selective electrochemical CO reduction to CH3OH

Nature Communications, 2023
In this work, via engineering the conformation of cobalt active center in cobalt phthalocyanine molecular catalyst, the catalytic efficiency of electrochemical carbon monoxide reduction to methanol can be dramatically tuned.
Jie Ding, Zhiming Wei, Fuhua Li, Jincheng Zhang, Qiao Zhang, Jing Zhou, Weijue Wang, Yuhang Liu, Zhen Zhang, Xiaozhi Su, Runze Yang, Wei Liu, Chenliang Su, Hong Bin Yang, Yanqiang Huang, Yueming Zhai, Bin Liu   +16 more
doaj   +1 more source

Theoretical Study on the Open-Shell Electronic Structure and Electron Conductivity of [18]Annulene as a Molecular Parallel Circuit Model

Nanomaterials, 2023
Herein, the electron conductivities of [18]annulene and its derivatives are theoretically examined as a molecular parallel circuit model consisting of two linear polyenes. Their electron conductivities are estimated by elastic scattering Green’s function
Naoka Amamizu, Mitsuhiro Nishida, Keisuke Sasaki, Ryohei Kishi, Yasutaka Kitagawa   +4 more
doaj   +1 more source

The VHL tumor suppressor at the crossroad of protein folding, aggregation, and cancer

Molecular Oncology, EarlyView.
Mutations, environmental stress, and chaperone dysfunction can destabilize pVHL, promoting its conversion from the native folded state into amyloid‐like assemblies. This transition may contribute to protein storage, cell dormancy, survival, and drug resistance.
Lara Abad, Silvio Carlo Ermanno Tosatto, Emanuela Leonardi   +2 more
wiley   +1 more source

A new ambipolar copolymer for organic electronics

Journal of Information Display, 2018
The 5-(heptadecan-9-yl)dithieno[3,2-b:2′,3′-d]pyridine (NET) structure was designed as a new donor unit for copolymer synthesis. Benzothiadiazole (BT) was used as the electron acceptor unit.
Xinwei Wu, Cheng Sun, Hyeng gun Song, Yun-Hi Kim   +3 more
doaj   +1 more source

Extracellular vesicle lipidomics liquid biopsy reveals systemic and tumor microenvironment metabolic reprogramming in ovarian cancer

Molecular Oncology, EarlyView.
Extracellular vesicle (EV) lipidomic profiling of plasma and ascites from patients with high‐grade serous ovarian cancer and of ovarian cancer cell lines reveals enrichment of triglycerides (TGs), diacylglycerols (DGs), phosphatidylcholine (PCs), sphingomyelins (SMs), reflecting tumor metabolic reprogramming.
Shikha Rani, Dominic Guanzon, Andrew Lai, Katherin Scholz‐Romero, Sarah Reed, Edita Ritmejeryte, Rohan Lourie, Naven Chetty, Kaltin Ferguson, Carlos Salomon   +9 more
wiley   +1 more source

Density Functional Theory Transformed into a One-Electron Reduced-Density-Matrix Functional Theory for the Capture of Static Correlation

, 2022
Density Functional Theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems.
Jan-Niklas Boyn (8907563), Daniel Gibney, Daniel Gibney (9917455), David A. Mazziotti (1390193), Jan-Niklas Boyn, David A. Mazziotti   +5 more
core   +1 more source