Results 41 to 50 of about 5,255,743 (281)

Tests on the Accuracy and Scalability of the Full-Potential DFT Method Based on Multiple Scattering Theory

Frontiers in Chemistry, 2020
We investigate a reduced scaling full-potential DFT method based on the multiple scattering theory (MST) code MuST, which is released online (https://github.com/mstsuite/MuST) very recently.
Peiyu Cao, Peiyu Cao, Jun Fang, Xingyu Gao, Fuyang Tian, Haifeng Song   +5 more
doaj   +1 more source

European Standard Clinical Practice Guideline and EXPeRT Recommendations for the Diagnosis and Management of Gastroenteropancreatic Neuroendocrine Neoplasms in Children and Adolescents

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Pediatric gastroenteropancreatic neuroendocrine neoplasms (GEP‐NENs) are extremely rare and clinically heterogeneous. Management has largely been extrapolated from adult practice. This European Standard Clinical Practice Guideline (ESCP), developed by the EXPeRT network in collaboration with adult NEN experts, provides (adult) evidence ...
Michaela Kuhlen, Calogero Virgone, Antje Redlich, Michael Abele, Ricardo Lopez‐Almaraz, Tal Ben‐Ami, Ewa Bien, Gianni Bisogno, Maja Mazic Cesen, Andrea Ferrari, Malgorzata A. Krawczyk, Yves Reguerre, Dominik T. Schneider, Ines B. Brecht, Charlotte Rigaud, Bilgehan Yalcin, Rainer Claus, Christian Vokuhl, Constantin Lapa, Jörg Fuchs, Segolene Hescot, Thomas Walter, Julien Hadoux, Daniel Orbach   +23 more
wiley   +1 more source

Nonequilibrium quantum fields from first principles

, 2005
Calculations of nonequilibrium processes become increasingly feasable in quantum field theory from first principles. There has been important progress in our analytical understanding based on 2PI generating functionals.
Berges, J., Borsanyi, Sz.
core   +1 more source

Effects of Fe and Ni Doping on the Electronic Structure and Optical Properties of Cu₂ZnSnS₄

Crystals, 2023
This study evaluated the electronic structure and optical properties of Fe-doped, Ni-doped, and (Fe,Ni)-co-doped Cu2ZnSnS4 through the first-principles pseudopotential plane-wave method based on density functional theory.
Xiufan Yang, Xinmao Qin, Wanjun Yan, Chunhong Zhang, Dianxi Zhang   +4 more
doaj   +1 more source

Molecular Methods for Rare Hemoglobinopathy Cases: First Brazilian Report of Pediatric Siblings with Hb O‐Arab and Alpha‐Thalassemia

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Hemoglobinopathies are prevalent globally; diagnosis is complex in high genetic admixture populations like Brazil. We report, in two pediatric siblings, the first documented cases in Brazil of heterozygosity for hemoglobin (Hb) O‐Arab with coinheritance of α‐thalassemia (αα/−α4.2; −α3.7/−α4.2), resulting in microcytic and hypochromic anemia ...
Elisângela de Souza Miranda Muynarsk, Amanda Cristina Meneguetti Berti, Bárbara Braga Vieira Marques, Victoria Simões Bernardo, Flaviene Felix Torres, Ingrid Souza Dias, Vanessa da Silveira Ramos de Castro, Gabriela Alves Bernardino, Danilo Grünig Humberto da Silva, Edis Belini‐Júnior   +9 more
wiley   +1 more source

Tunable Electronic Transport of New-Type 2D Iodine Materials Affected by the Doping of Metal Elements

Molecules, 2023
2D iodine structures under high pressures are more attractive and valuable due to their special structures and excellent properties. Here, electronic transport properties of such 2D iodine structures are theoretically studied by considering the influence
Jie Li, Yuchen Zhou, Kun Liu, Yifan Wang, Hui Li, Artem Okulov   +5 more
doaj   +1 more source

Criterion‐Related Validity of the Neuropsychological Quick Assessment for Screening Cognitive, Motor, and Behavioral Impairments in Patients With Pediatric Brain Tumors: An Observational Pilot Study

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Background Neuropsychological complications may impair the qualitative prognosis of patients with pediatric brain tumors. However, multifaceted evaluations cannot be conducted in all patients because they are time consuming and burdensome for patients.
Ami Tabata, Keita Ueda, Tsukasa Ueno, Katsutsugu Umeda, Kentaro Ueno, Kanade Tanaka, Noyuri Nishida, Rie Yamawaki, Megumi Nukui, Yoshiki Arakawa   +9 more
wiley   +1 more source

First-Principles Calculations at Constant Polarization

, 2005
We develop an exact formalism for performing first-principles calculations for insulators at fixed electric polarization. As shown by Sai, Rabe, and Vanderbilt (SRV) [N. Sai, K. M. Rabe, and D. Vanderbilt, Phys. Rev.
David Vanderbilt, Oswaldo Diéguez, S. Sawada   +2 more
core   +1 more source

Network equilibration and first-principles liquid water. [PDF]

, 2004
Motivated by the very low diffusivity recently found in ab initio simulations of liquid water, we have studied its dependence with temperature, system size, and duration of the simulations.
Anglada, Asthagiri, Becke, Benedict, Berendsen, Berendsen, Berendsen, Boero, Chen, Clough, Curtiss, Dion, Emilio Artacho, Gallo, Geissler, Ghanty, Giovambattista, Grossman, Guo, Hamann, Hammer, Hohenberg, Izvekov, Junquera, Kim, Kleinman, Kohn, Kohn, Lee, Lindahl, Louie, Luzar, Luzar, M. V. Fernández-Serra, Mahoney, Mahoney, Masciovecchio, Mills, Odutola, Ordejón, Ordejón, Ortega, Perdew, Raugei, Romero, Schwegler, Silvestrelli, Silvestrelli, Soler, Soper, Sorenson, Sprik, Starr, Stillinger, Troullier, Vaisman   +55 more
core   +2 more sources

Modulation of Cerium Carbonate Crystal Growth by Polyvinylpyrrolidone using Density Functional Theory

Acta Chimica Slovenica, 2022
Cerium carbonate crystal morphology is predicted using density functional theory (DFT) simulations in this paper. In the nucleation phase, the ketone group in polyvinylpyrrolidone (PVP) will preferentially bind to Ce3+ to form complexes and provide ...
Deyun Sun, Yanhong Hu, Mao Tang, Ze Hu, Peng Liu, Zhaogang Liu, Jinxiu Wu   +6 more
doaj   +1 more source