Results 131 to 140 of about 6,241,670 (306)

Aqueous Al3+ speciation from Density Functional Theory calculations

, 2011
info:eu-repo/semantics ...
Geerlings, Paul, Cauet, Emilie, Bogatko, Stuart   +2 more
core  

Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins [PDF]

Hydrogen atom transfer (HAT) reactions are important in many biological systems. As these reactions are hard to observe experimentally, it is of high interest to shed light on them using simulations.
Kai, Riedmiller, Elizaveta, Bobkova, Ganna, Gryn\u27ova, Patrick, Reiser, Kiril, Maltsev, Pascal, Friederich, Frauke, Gräter   +6 more
core   +2 more sources

Structural, Electronic, and Optical Properties of HgSe Monolayer: Density Functional Theory Calculations

Iraqi Journal of Physics
To investigate the structural, electrical, and optical properties of a single layer of two-dimensional mercury selenide (HgSe), density functional theory is used for the analysis of the material.
Aqeel M. Ali, Mohanned J. Mohammed
doaj   +1 more source

Initial Thermal Decomposition Mechanism of (NH₂)₂C=C(NO₂)(ONO) Revealed by Double-Hybrid Density Functional Calculations. [PDF]

ACS Omega, 2021
Guan Y, Zhu X, Gao Y, Ma H, Song J.
europepmc   +1 more source

Point transformations applied to density-functional calculations

Physical Review A, 1990
The method of point transformations enables us to generate an unknown wave function ${\ensuremath{\Psi}}_{\ensuremath{\rho}}$${(\mathrm{{}\mathrm{r}}_{k}$}) from a given electron density \ensuremath{\rho}(r) based on a reference wave function ${\ensuremath{\Psi}}_{0}$${(\mathrm{{}\mathrm{r}}_{k}$}) initially chosen for the system.
openaire   +2 more sources

Developmental programmes drive cellular plasticity, disease progression and therapy resistance in lung adenocarcinoma

Molecular Oncology, EarlyView.
This study shows that lung adenocarcinomas exploit developmental branching morphogenesis to acquire a therapy resistant basal‐like tumour cell state. This process was found to be regulated by combined TP53 loss‐of‐function and type‐I interferon signalling, identifying a novel axis for biomarker and therapeutic target discovery.
Kamila J Bienkowska, Stephany Gallardo, Nur S. Zainal, Leena Arora, Matthew Ellis, Maria‐Antoinette Lopez, Judith Austine, Sai Pittla, Serena J Chee, Aiman Alzetani, Emily C Shaw, Christian H Ottensmeier, Gareth J Thomas, Christopher J Hanley   +13 more
wiley   +1 more source

Density-Corrected Density Functional Theory for Molecular Properties

Density-corrected (DC) density functional theory (DFT) has been proposed to overcome difficulties related to the self-interaction error. The procedure uses the Hartree–Fock electron density (matrix) non-self-consistently in conjunction with an ...
Jochen Autschbach (407917), Pierpaolo Morgante (5733941)   +1 more
core   +1 more source

Density-Functional-Derived Structures, Spin Properties, and Vibrations for Phenol Radical Cation

, 2016
Phenol radical cation (PhOH•+) structures, proton hyperfine coupling constants, atomic spin densities, vibrational frequencies, and deuterium isotopic vibrational frequency shifts were calculated by using spin-unrestricted Hartree−Fock (UHF), second ...
Ralph A. Wheeler (2704729), Yue Qin (634751)   +1 more
core   +1 more source

Stimulator of interferon genes agonist augmented antitumor immunity of osimertinib in Egfr‐mutated lung cancer

Molecular Oncology, EarlyView.
Combining osimertinib with the STING agonist ADU‐S100 activates innate and adaptive immunity to overcome the non‐inflamed microenvironment of Egfr‐mutant lung cancer. This combination increases NK and CD8+ T‐cell infiltration, associated with activation of the STING‐IRF3 pathway and local immunogenic cell death.
Jun Nishimura, Tadahiro Kuribayashi, Johannes Brägelmann, Sachi Okawa, Masataka Taoka, Shunta Mori, Tomoka Nishimura, Takaaki Tanaka, Go Makimoto, Kiichiro Ninomiya, Kammei Rai, Eiki Ichihara, Ryohei Katayama, Katsuyuki Hotta, Masahiro Tabata, Yosuke Togashi, Yoshinobu Maeda, Martin L. Sos, Katsuyuki Kiura, Kadoaki Ohashi   +19 more
wiley   +1 more source

Loss of IGF‐1R impairs DNA‐PKcs recruitment to chromatin leading to defective end‐joining

Molecular Oncology, EarlyView.
IGF‐1R promotes radioresistance by facilitating DNA‐PKcs recruitment to chromatin, enabling non‐homologous end‐joining (NHEJ) repair of double‐strand breaks. Inhibition or loss of IGF‐1R disrupts this recruitment to damage sites, driving compensatory reliance on microhomology‐mediated end‐joining (MMEJ) repair.
Matthew O. Ellis, Jack V. Mills, Wojciech Niedzwiedz, Valentine M. Macaulay   +3 more
wiley   +1 more source