Results 61 to 70 of about 631,655 (244)

High-accuracy ab initio thermochemistry : application to hydrocarbons [PDF]

, 2013
textThis work focuses on an examination of the high-accuracy extrapoloated ab initio thermochemistry (HEAT) protocol of determining molecular atomization energies. The HEAT protocol does not utilize experimental data or empirical scaling effects.
Ferguson, Michael Eric
core  

High‐Throughput Discovery of Quantum Frustrated Materials

Advanced Functional Materials, EarlyView.
Physics‐guided discovery of frustrated kagome and triangular magnets. ABSTRACT Geometrical frustration provides a fertile platform for realizing exotic quantum phases such as spin liquids, yet, the predictive identification of frustrated magnets remains limited.
Byeong‐Hyeon Jeong, Hee Seung Kim, Jiwon Choi, SungBin Lee, Myung Joon Han   +4 more
wiley   +1 more source

High-speed and low-power molecular dynamics processing unit (MDPU) with ab initio accuracy

npj Computational Materials
Molecular dynamics (MD) is an indispensable atomistic-scale computational tool widely-used in various disciplines. In the past decades, nearly all ab initio MD and machine-learning MD have been based on the general-purpose central/graphics processing ...
Pinghui Mo, Yujia Zhang, Zhuoying Zhao, Hanhan Sun, Junhua Li, Dawei Guan, Xi Ding, Xin Zhang, Bo Chen, Mengchao Shi, Duo Zhang, Denghui Lu, Yinan Wang, Jianxing Huang, Fei Liu, Xinyu Li, Mohan Chen, Jun Cheng, Bin Liang, Weinan E, Jiayu Dai, Linfeng Zhang, Han Wang, Jie Liu   +23 more
doaj   +1 more source

Coordination‐Modulated Catalytic Pathways at Carbon Dots‐Supported Single‐Atom Sites Revealed by Thiol Interactions

Advanced Functional Materials, EarlyView.
Carbon dots‐supported single‐atom catalysts provide a model platform for uncovering how coordination interactions regulate catalytic reactivity. Thiol binding at Ru‒N4 centers reshapes the reaction energy landscape of H2O2 activation, dynamically modulating ROS‐generation pathways through electronic‐structure perturbation.
Yihong Chen, Li Zhang, Qian Dong, Qingshi Liu, Kun Wang, Huiping Wang, Shaomin Shuang, Chuan Dong, Jin‐Chang Guo, Xiaojuan Gong, Zhuo Chen, Yingfu Li   +11 more
wiley   +1 more source

Be3−, an ab initio study

Chemical Physics Letters, 2020
Abstract We present high quality ab initio results (MRCI/aug-cc–pV5Z) on eleven Be3- states of X ∼ 2 B 1 , 12A1, 24B1, 34A2, 42Πg, 54Πg, 62B2, 7 4 Σ g - , 82B1, 92A2, and 102A1 symmetry spanning an energy range of about 30 kcal/mol. The ground anionic state is bound by 31.8 kcal/mol with respect to the ground X ∼
openaire   +2 more sources

What is ab initio?

Few-Body Systems, 2023
Microscopic nuclear theory is based on the tenet that atomic nuclei can be accurately described as collections of point-like nucleons interacting via two- and many-body forces obeying nonrelativistic quantum mechanics -- and the concept of the ab initio approach is to calculate nuclei accordingly.
openaire   +2 more sources

Vector‐Field Control and Emergent Basal‐Plane Anisotropy of Magnetic Textures in Noncentrosymmetric (Fe0.63Ni0.3Pd0.07)3P

Advanced Functional Materials, EarlyView.
A field‐driven transition from chiral stripes to an achiral fan state is observed in a tetragonal magnet and linked to a temperature‐dependent rotation of the effective Dzyaloshinskii–Moriya interaction axis. This interplay generates pronounced in‐plane anisotropy and provides a new route for controlling chiral spin textures in noncentrosymmetric ...
Victor Ukleev, Oleg I. Utesov, Lorenzo Ubilla, Chen Luo, Radu‐Marius Abrudan, Peter Wild, Holger Kropf, Moritz Winter, Sebastian Schneider, Alexander Tahn, Bernd Rellinghaus, Tim A. Butcher, Simone Finizio, Sebastian Wintz, Markus Weigand, Max T. Birch, Yoshinori Tokura, Yasujiro Taguchi, Kosuke Karube, Florin Radu   +19 more
wiley   +1 more source

Direct from the seed: an atomic resolution protein structure by ab initio MicroED

Nature Communications
While purifying the seed protein crambin, we find that needles of pure protein nanocrystals form spontaneously during the drying of a simple ethanolic purification drop.
Purna Chandra Rao Vasireddy, Timothy Low-Beer, Katherine A. Spoth, Devrim Acehan, Matthew R. Crawley, Michael W. Martynowycz   +5 more
doaj   +1 more source

Water Organization and Hydration‐Dependent Hydroxide Transport in Anion Exchange Membranes (AEM)

Advanced Functional Materials, EarlyView.
Hydroxide transport in anion exchange membranes is governed by the organization of water within the polymer rather than by hydration alone. A hydration‐window framework is presented to unify transport, swelling, and mechanical stability, providing guidance for designing durable membranes for fuel cells and other hydroxide‐based electrochemical ...
Phumlani F. Msomi
wiley   +1 more source

Pressure‐Assisted Dimensional Transformation of 2D Hydrogenated Borophene into 0D Boron Quantum Dots

Advanced Functional Materials, EarlyView.
Hydrogenated borophene (HB) is transformed into distinct boron nanostructures through a solvent‐free thermal process. Under flowing nitrogen, hydrogen escape promotes reconstruction into B2O3 nanoplatelets, whereas hydrogen‐induced pressure under sealed conditions facilitates fragmentation into boron quantum dots.
Ozden Gunes Yildiz, Ramin Yazdaanpanah, Yongfeng Guo, Pouriya Naziri, Sachin Kulkarni, Martina Mercurio, Maria Cristina Larciprete, Ilaria Fratoddi, Paul Simon, Wan‐Lu Li, Koray Aydin, Umut Aydemir   +11 more
wiley   +1 more source