Results 201 to 210 of about 189,782 (285)

Tackling Orientational Isomerism in Metal–Organic Frameworks Comprising Low‐Symmetry Linker Molecules via Simulated Annealing Featuring a Neural Network Potential

Journal of Computational Chemistry, Volume 47, Issue 9, April 5, 2026.
A robust and adaptable strategy for addressing orientational isomerism in metal–organic framework compounds with low‐symmetry linkers is presented, utilizing a combined neural network potential and simulated annealing approach. ABSTRACT The perplexing structural diversity of metal–organic frameworks (MOFs) leads to astonishing unique properties and ...
Benedikt E. Hörfarter, Stefan Seiwald, Clemens Hofstötter, Armin Penz, Josef M. Gallmetzer, Thomas S. Hofer   +5 more
wiley   +1 more source

Scalable Thermal Engineering via Femtosecond Laser‐Direct‐Written Phononic Nanostructures

Advanced Functional Materials, Volume 36, Issue 27, 2 April 2026.
This study demonstrates that femtosecond laser‐induced periodic surface structures (fs‐LIPSS) can function as phononic metasurfaces, reducing thermal conductivity below the plain thin‐film limit. Phonon Monte Carlo analysis reveals that the periodic structures restrict phonon mean free paths.
Hiroki Hamma, Roman Anufriev, Kazuyoshi Fushinobu, Masahiro Nomura, Byunggi Kim   +4 more
wiley   +1 more source

Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo. [PDF]

J Chem Theory Comput, 2018
Dash M, Moroni S, Scemama A, Filippi C.
europepmc   +1 more source

Critical Limitations in Cryogenic Laser Cooling of Solids: Symmetry‐Related Fluorescence Trapping and Condensation‐Induced Parasitic Heating

Advanced Science, Volume 13, Issue 19, 2 April 2026.
This study uncovers two overlooked bottlenecks in cryogenic laser cooling of solids: symmetry‐driven fluorescence trapping and water vapor condensation. We demonstrate that breaking sample symmetry enhances fluorescence escape, while condensation dominates parasitic heating below 135 K.
Biao Zhong, Jiayi Zhang, Haodong Yang, Lianzhong Deng, Mauro Tonelli, Ercang Luo   +5 more
wiley   +1 more source

Quantum Monte Carlo simulations of a giant {Ni₂₁Gd₂₀} cage with a S = 91 spin ground state. [PDF]

Nat Commun, 2018
Chen WP, Singleton J, Qin L, Camón A, Engelhardt L, Luis F, Winpenny REP, Zheng YZ.   +7 more
europepmc   +1 more source

A critical review of porous adsorbents for air separation: From fundamental insights to rational adsorbent design

AIChE Journal, Volume 72, Issue 4, April 2026.
Abstract Air separation via selective adsorption using porous adsorbents offers energy‐efficient alternatives to cryogenic distillation for producing high‐purity O2 and N2. Adsorbent efficacy depends on balancing selectivity, durability, and performance consistency across varying conditions. This comprehensive review critically discusses the design and
Tianqi Wang, Daisong Chen, Tianyi Zhang, Boyu Zhang, Ruiqiang Wang, Zhengdong Liu, Mei Hong, Youssef Belmabkhout, Qinfen Gu, Jin Shang   +9 more
wiley   +1 more source

Nonequilibrium Photothermal Reactions Under Pulsed Laser Excitation: Mechanisms, Dynamics, and Applications

ChemCatChem, Volume 18, Issue 7, 14 April 2026.
ABSTRACT Pulsed laser excitation offers a compelling approach for accessing nonequilibrium conditions in catalysis by delivering energy to surfaces in a highly localized and time‐controlled manner. In contrast to continuous‐wave irradiation, pulsed lasers concentrate energy into extremely short bursts—ranging from femtoseconds to nanoseconds—which can ...
Huieun Shim, Sy Khiem Nguyen, Hyeonji Lee, Jaehee Shin, Ilsun Yoon, Youngku Sohn   +5 more
wiley   +1 more source

Quantum Monte Carlo simulation of a particular class of non-stoquastic Hamiltonians in quantum annealing. [PDF]

Sci Rep, 2017
Ohzeki M.
europepmc   +1 more source

Interactions Between O‐Phospho‐L‐Serine and Trivalent Metal Ions: Studies in Solution and Solid State

European Journal of Inorganic Chemistry, Volume 29, Issue 10, 1 April 2026.
The interaction between the phosphorylated amino acid O‐phospho‐L‐serine and trivalent ions of f‐elements such as La3+, Eu3+, and Lu3+, supplemented by Y3+, has been studied in aqueous media. Nuclear magnetic resonance (NMR) spectroscopy in solution and in the solid state examined complex formation from the ligand perspective, while time‐resolved laser‐
Jonas Kunigkeit, Björn Drobot, Dominik Goldbach, Silvia Paasch, Gudrun Scholz, Thorsten Stumpf, Eike Brunner, Jerome Kretzschmar   +7 more
wiley   +1 more source

Scalar Relativistic All-Electron and Pseudopotential Ab Initio Study of a Minimal Nitrogenase [Fe(SH)₄H]^- Model Employing Coupled-Cluster and Auxiliary-Field Quantum Monte Carlo Many-Body Methods. [PDF]

J Phys Chem A
Vysotskiy VP, Filippi C, Ryde U.
europepmc   +1 more source