Results 61 to 70 of about 1,274,639 (308)

E_min: A First-Principles Thermochemical Descriptor for Predicting Molecular Synthesizability [PDF]

Predicting the synthesizability of a new molecule remains an unsolved challenge that chemists have long tackled with heuristic approaches. Here, we report a new method for predicting synthesizability using a simple, yet accurate thermochemical descriptor.
Hassan, Harb, Rajeev S., Assary, Logan, Ward, Andrew, Lee, Larry A., Curtiss, Ian T., Foster, Sarah N., Elliott   +6 more
core   +1 more source

Thermodynamics from first principles: Correlations and nonextensivity [PDF]

, 2020
The standard formulation of thermostatistics, being based on the Boltzmann-Gibbs distribution and logarithmic Shannon entropy, describes idealized uncorrelated systems with extensive energies and short-range interactions.
Cavalcanti, EG, Vaccaro, JA, Gould, Tim, Saadatmand, SN   +3 more
core   +1 more source

First-Principles-Based Quantum Transport Simulations of High-Performance and Low-Power MOSFETs Based on Monolayer Ga₂O₃ [PDF]

, 2022
The electronic properties of monolayer (ML) Ga2O3 and transport properties of ML Ga2O3-based n-type metal–oxide–semiconductor field-effect transistors (MOSFETs) are investigated by first-principles calculations under the framework of density functional ...
Linpeng Dong (8338851), Penghui Li (759754), Yueyang Ma (13970601), Yuanhao Miao (9100199), Lanting Hu (8637618), Bin Lu (65603), Bo Peng (273834), Ailing Tian (13970604), Weiguo Liu (317223)   +8 more
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

First Principles

, 1897
In 1862, the British philosopher Herbert Spencer (1820–1903) published this preamble to a planned series of publications on biology, psychology, sociology and morality. In it, he states that religion and science can be reconciled by their shared belief in an Absolute, and that ultimate principles can be discerned in all manifestations of the Absolute ...
openaire   +2 more sources

Association Between Dinutuximab Beta Exposure and Post‐End‐of‐Treatment Survival in Neuroblastoma: A Weighted Patient‐Level Analysis of Three Clinical Studies

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Objectives The association between exposure to dinutuximab beta (DB) and event‐free survival (EFS) or overall survival (OS) of neuroblastoma patients was assessed using data collected during three clinical trials (five cohorts). Methods A systematic review (March 2026) was conducted to identify relevant studies (prospective; registered DB ...
Przemysław Holko, Holger N. Lode, Alberto Garaventa, Carla Manzitti, Roberto Luksch, Dominique Valteau‐Couanet, Marion Gambart, John Anderson, Juliet Gray, Adela Canete, Lucas Moreno, Aleksandra Wieczorek, Cormac Owens, Shifra Ash, Isaac Yaniv, Genevieve Laureys, Hans Loibner, Katarzyna Śladowska, Ruth Ladenstein, Paweł Kawalec   +19 more
wiley   +1 more source

Native defects in LiNH(2): A first-principles study [PDF]

, 2011
Native defects in LiNH(2): A first-principles ...
DuYong, 孙立贤, KongYi, XuHonghui, LiuZikui, JiangChao, WangJianchuan   +6 more
core  

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

12th Pacific Rim First Year in Higher Education Conference (FYHE 2009) [PDF]

, 2009
This project builds on the First Year Curriculum Project that was carried out at the Queensland University of Technology (QUT) in 2006-2007 (QUT, 2007). One of the objectives of that project was to develop principles for the Course Development processes ...
Nelson, Karen, Creagh, Tracy, Clarke, John, Quinn, Carole, Smith, Judith, Duncan, Margot   +5 more
core  

First-Principles-Based Force Field for 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105) [PDF]

, 2019
2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105) is a highly promising energetic material (EM) with high safety. Understanding its microscopic response mechanisms within the external stimulus is meaningful for the design of EMs.
Qun Zeng, Qun Zeng (578055), Jinshan Li (1582246), Mingli Yang (738987), Jinshan Li, Xian Wang, Mingli Yang, Xian Wang (15374)   +7 more
core   +1 more source