Results 141 to 150 of about 49,790 (296)

Unitary Block-Correlated Coupled Cluster Ansatz Basedon the Generalized Valence Bond Wave Function for Quantum Simulation

Jiaqi Hu (1425412), Qingchun Wang (764441), Shuhua Li (451430)   +2 more
openalex   +2 more sources

Size-Extensive Wave Functions for Quantum Monte Carlo: A Linear Scaling Generalized Valence Bond Approach

, 2012
F. David Fracchia, Claudia Filippi, C. Amovilli   +2 more
openalex   +2 more sources

Hierarchical Embedded Sphere Model: An Interpretable ML‐Guided Multiscale Descriptor Engineering Decodes OER Activity on TM@MO2 Catalysts

Advanced Science, EarlyView.
Hierarchical Embedded Sphere Model combines DFT and interpretable machine learning to decode catalytic activity on TM‐doped MO2. It disentangles global electronic, active‐site, and local coordination effects, revealing two activation mechanisms: dopant‐driven (Rh@MO2) and coordination‐mediated (Fe@ZrO2).
Ziyuan Li, Shan Gao, Yunhan Wang, Yueyu Zhang, Weichao Wang, Xiangmei Duan   +5 more
wiley   +1 more source

To Bend or Not to Bend: Revealing the Stereoelectronic Origin of the Distorted <i>sp</i> Carbon in Isocyanates. [PDF]

J Phys Chem A
Araujo L, Fantuzzi F, Cardozo TM, Schäfer LV.   +3 more
europepmc   +1 more source

Barrier Heights in Quantum Monte Carlo with Linear-Scaling Generalized-Valence-Bond Wave Functions

, 2013
F. David Fracchia, Claudia Filippi, C. Amovilli   +2 more
openalex   +2 more sources

Pro‐ATO/Allicin Liposomes for Dual‐Pathway Targeting of p53‐Mutant Tumors

Advanced Science, EarlyView.
Schematic illustration of the “pro‐ATO”/allicin liposomal strategy. Liposomal encapsulation improves the stability and bioavailability of both agents while masking allicin's odor. Upon release in the tumor microenvironment, ATO reactivates structural p53 mutants, and allicin inhibits ATR signaling while releasing H2S, collectively inducing synthetic ...
Xiaoling Xu, WeiYi Cheng, Menghang Yang, Li He, WeiYe Ren, JingQuan Chen, LiTing He, Dandan Bao, Zhihong Zhu, Lixin Wang, Qinghua Yao, Ji‐Gang Piao   +11 more
wiley   +1 more source

New targets and procedures for validating the valence geometry of nucleic acid structures. [PDF]

Nucleic Acids Res
Černý J, Nicholls RA, Brzezinski D, Berman HM, Gilski M, Joosten RP, Kowiel M, Lawson CL, Moriarty NW, Richardson JS, Schneider B, Vonrhein C, Williams CJ, Jaskólski M, Egli M.   +14 more
europepmc   +1 more source

Nanozymes for Energy and Environmental Sustainability

Advanced Science, EarlyView.
At present, the widely used nanozymes are oxidoreductase and hydrolase, which have proved to have great application prospects in energy and environment. ABSTRACT Nanozymes have shown remarkable promise in addressing pressing challenges in energy and environmental sustainability.
Xiaoqi Li, Jinxing Chen, Shaojun Dong
wiley   +1 more source

Electric-field-enhanced high performance of monolayer polyaniline g-C₃N for lung cancer identification: a DFT study. [PDF]

Sci Rep
Omidvari MH, Safaiee R, Sheikhi MH, Nasresfahani S.   +3 more
europepmc   +1 more source

Nitrogen‐Boosted H2O2 Production of Arginine‐Polyphenol Nanozyme Drives Oxidative Eustress for Hair Regeneration

Advanced Science, EarlyView.
PEA nanoenzymes are assembled from L‐arginine and EGCG. The nitrogen element in arginine enhances the thermodynamic feasibility of H2O2 production through PEA's oxygen reduction catalysis, enabling nitrogen‐dependent H2O2 release. Intradermal delivery of PEA via microneedles promotes efficient H2O2 synthesis, thereby stimulating regrowth in telogen ...
Yifei Wang, Yaojia Yang, Aoxue Wang, Chen Shen, Shenliang Tan, Changsheng Liu, Yuzheng Zhao, Xue Qu   +7 more
wiley   +1 more source