Imagen de Portada

Ab Initio Vibrational Spectroscopy of Water and Aqueous Solutions in a Wide Pressure–Temperature Range

Fuente: Wiley Open Access

Guardado en:

Detalles Bibliográficos
Autores principales:	Tao Li, Jiajia Huang, Chu Li, Cui Zhang, Ding Pan
Formato:	Artículo Open Access
Publicado:	Wiley 2025
Materias:	WIREs Computational Molecular Science
Acceso en línea:	Acceder al recurso
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

Ab Initio Approaches to Simulate Molecular Polaritons and Quantum Dynamics
por: Braden M. Weight, et al.
Publicado: (2025)

Computational high‐pressure chemistry: Ab initio simulations of atoms, molecules, and extended materials in the gigapascal regime
por: Felix Zeller, et al.
Publicado: (2024)

Time‐Dependent Vibrational Coupled Cluster Theory With Static and Dynamic Basis Functions
por: Mads Greisen Højlund, et al.
Publicado: (2025)

A Journey With THeSeuSS: Automated Python Tool for Modeling IR and Raman Vibrational Spectra of Molecules and Solids
por: Ariadni Boziki, et al.
Publicado: (2025)

Enhancing Molecular Dynamics Simulations of Electrical Double Layers: From Simplified to Realistic Models
por: Liang Zeng, et al.
Publicado: (2025)

Theoretical Studies of Molecular Reactions at the Air–Water Interface: Recent Progress and Perspective
por: Jing Kang, et al.
Publicado: (2025)

Deep Learning Quantum Monte Carlo for Solids
por: Yubing Qian, et al.
Publicado: (2025)

Computational methods for unlocking the secrets of potassium channels: Structure, mechanism, and drug design
por: Lingling Wang, et al.
Publicado: (2024)

Nonequilibrium Dynamics at Cellular Interfaces: Insights From Simulation and Theory
por: Zheng Jiao, et al.
Publicado: (2024)

Drug–Drug Interaction Prediction: Paradigm Shifts, Key Bottlenecks, and Future Directions
por: Xiaoqing Ru, et al.
Publicado: (2025)

Large Language Models for Heterogeneous Catalysis
por: Yiwen Yao, et al.
Publicado: (2025)

Building Nucleosome Positioning Maps: Discovering Hidden Gems
por: Yosef Masoudi‐Sobhanzadeh, et al.
Publicado: (2025)

Cover Image, Volume 15, Issue 3
por: Yosef Masoudi‐Sobhanzadeh, et al.
Publicado: (2025)

Enhancing GPU‐Acceleration in the Python‐Based Simulations of Chemistry Frameworks
por: Xiaojie Wu, et al.
Publicado: (2025)

From Traditional Methods to Deep Learning Approaches: Advances in Protein–Protein Docking
por: Linlong Jiang, et al.
Publicado: (2025)

Advances and Challenges of SCAN and r2SCAN Density Functionals in Transition‐Metal Compounds
por: Yubo Zhang, et al.
Publicado: (2025)

Formulation and Advancement of Hierarchically Correlated Orbital Functional Theory
por: Ting Zhang, et al.
Publicado: (2026)

HEOM‐QUICK2: A general‐purpose simulator for fermionic many‐body open quantum systems—An update
por: Daochi Zhang, et al.
Publicado: (2024)

Machine Learning Transition State Geometries and Applications in Reaction Property Prediction
por: Isaac W. Beaglehole, et al.
Publicado: (2025)

Automating Data Extraction From Scientific Literature and General PDF Files Using Large Language Models and KNIME : An Application in Toxicology
por: José Teófilo Moreira‐Filho, et al.
Publicado: (2025)

Weighted Ensemble Simulation: Advances in Methods, Software, and Applications
por: Lillian T. Chong, et al.
Publicado: (2025)

Multireference Coupled‐Cluster Theory: The Internally Contracted Route
por: Robert G. Adam, et al.
Publicado: (2025)

Integrating Materials Representations Into Feature Engineering in Machine Learning for Crystalline Materials: From Local to Global Chemistry‐Structure Information Coupling
por: Bin Xiao, et al.
Publicado: (2025)

Theoretical Investigation of Singlet Fission Processes in Organic Photovoltaics
por: Zhangxia Wang, et al.
Publicado: (2025)

Strategies for Redesigning Withdrawn Drugs to Enhance Therapeutic Efficacy and Safety: A Review
por: Chirag N. Patel, et al.
Publicado: (2025)

From Perception to Prediction and Interpretation: Enlightening the Gray Zone of Molecular Bricks of Life With the Help of Machine Learning and Quantum Chemistry
por: Vincenzo Barone
Publicado: (2025)

Variational determination of the two‐electron reduced density matrix: A tutorial review
por: A. Eugene DePrince
Publicado: (2024)

Condensed‐Phase Quantum Chemistry
por: Paul J. Robinson, et al.
Publicado: (2025)

Cover Image, Volume 15, Issue 2
por: Sousa Javan Nikkhah, et al.
Publicado: (2025)

Enhanced sampling strategies for molecular simulation of DNA
por: Bernadette Mohr, et al.
Publicado: (2024)

Correction to “ ByteQC : GPU ‐Accelerated Quantum Chemistry Package for Large‐Scale Systems”
Publicado: (2025)

Computation of Time‐Resolved Nonlinear Electronic Spectra From Classical Trajectories
por: Maxim F. Gelin, et al.
Publicado: (2025)

Issue Information
Publicado: (2025)

Issue Information
Publicado: (2024)

Advanced quantum and semiclassical methods for simulating photoinduced molecular dynamics and spectroscopy
por: Shirin Faraji, et al.
Publicado: (2024)

Machine Learning Toolkits and Frameworks for Materials Design
por: B. Moses Abraham, et al.
Publicado: (2026)

Molecular Simulations of Fluid Interfaces
por: Chung Chi Chio, et al.
Publicado: (2025)

Aptamers Meet Structural Bioinformatics, Computational Chemistry, and Artificial Intelligence
por: Gabriela da Rosa, et al.
Publicado: (2025)

Multiscale Simulations and Property Predictions for Organic Luminescent Aggregates
por: Xiaoyan Zheng, et al.
Publicado: (2025)

Toward generalizable structure‐based deep learning models for protein–ligand interaction prediction: Challenges and strategies
por: Seokhyun Moon, et al.
Publicado: (2024)