Key papers in Materials Chemistry
Pofolia’s corpus holds 78 papers from the Materials Chemistry subfield (2012–2025). The list below starts with the most cited.
Most cited
Ranked by citation count. Because citations accumulate over time, this list naturally leans towards work published a few years ago; for where the field is now, see “recently added”.
Crystal structure refinement with<i>SHELXL</i>
Acta Crystallographica Section C Structural Chemistry · 2014 · Q3 · FWCI 685.00 · 42,755 citations · Open access
The crystal structure refinement program SHELXL has been significantly updated to integrate seamlessly with the CIF format, simplifying data archiving and enabling refinement against neutron diffraction data, improved H atom treatment, and handling of twinned/disordered structures.
<i>SHELXT</i>– Integrated space-group and crystal-structure determination
Acta Crystallographica Section A Foundations and Advances · 2014 · Q2 · FWCI 300.67 · 28,816 citations · Open access
The new SHELXT program uses a novel dual-space algorithm to solve crystal structures by determining space groups and phases, even with missing data.
Computer Simulation of Liquids
2017 · FWCI 239.62 · 20,972 citations
This book offers a practical guide to molecular dynamics and Monte Carlo simulation techniques for modeling liquids, explaining how simulation programs work, how to use them, and how to interpret results.
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
APL Materials · 2013 · Q1 · 12,816 citations · Open access
The Materials Project, a Materials Genome Initiative program, leverages high-throughput computing to generate and provide an open dataset of properties for all known inorganic materials.
<i>WinGX</i>and<i>ORTEP for Windows</i>: an update
Journal of Applied Crystallography · 2012 · Q1 · FWCI 390.09 · 11,851 citations
The WinGX suite and ORTEP for Windows have been updated, offering a comprehensive, user-friendly interface for small-molecule single-crystal diffraction data analysis and visualization.
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
Computer Physics Communications · 2021 · Q1 · SJR 1.00 · FWCI 421.54 · 11,743 citations
LAMMPS, an open-source particle-based simulation tool released in 2004, has grown to one million lines of code and is widely used for materials modeling across atomic to continuum scales.
Aggregation-Induced Emission: Together We Shine, United We Soar!
Chemical Reviews · 2015 · Q1 · SJR 16.00 · FWCI 217.53 · 8,155 citations
Aggregation-induced emission (AIE) is a phenomenon where molecules that are non-emissive in solution become highly emissive when aggregated.
Macromolecular structure determination using X-rays, neutrons and electrons: recent developments in <i>Phenix</i>
Acta Crystallographica Section D Structural Biology · 2019 · Q1 · SJR 1.00 · FWCI 211.79 · 7,467 citations · Open access
The Phenix software package has been updated to handle data from X-ray, neutron, and electron diffraction, as well as cryo-electron microscopy, for macromolecular structure determination.
2D materials and van der Waals heterostructures
Science · 2016 · Q1 · SJR 10.00 · FWCI 243.42 · 7,306 citations
Two-dimensional (2D) materials enable the creation of van der Waals heterostructures with precisely engineered properties by stacking different atomic layers, offering a flexible platform for novel functionalities.
Nanoparticles: Properties, applications and toxicities
Arabian Journal of Chemistry · 2017 · FWCI 95.68 · 6,885 citations
This review details the synthesis, properties, and diverse applications of nanoparticles (NPs), which range from 1 to 100 nm and exhibit unique size-dependent optical and chemical characteristics.
Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility
ACS Nano · 2014 · Q1 · SJR 4.00 · FWCI 243.83 · 6,453 citations
Researchers introduce phosphorene, a new 2D semiconductor derived from black phosphorus, exhibiting a tunable direct band gap and high hole mobility.
25th Anniversary Article: MXenes: A New Family of Two‐Dimensional Materials
Advanced Materials · 2013 · Q1 · SJR 8.00 · FWCI 44.11 · 6,308 citations
MXenes, a new class of 2D materials derived from MAX phases, combine metallic conductivity with hydrophilic surfaces, behaving like 'conductive clays'.
<i>GSAS-II</i>: the genesis of a modern open-source all purpose crystallography software package
Journal of Applied Crystallography · 2013 · Q1 · FWCI 17.75 · 5,974 citations
GSAS-II is a new, open-source crystallography software package designed for comprehensive data reduction, structure solution, and refinement using various diffraction data types and sources. It aims to replace existing GSAS and EXPGUI packages.
Towards automated crystallographic structure refinement with <i>phenix.refine</i>
Acta Crystallographica Section D Biological Crystallography · 2012 · FWCI 77.75 · 5,756 citations · Open access
The phenix.refine program offers extensive automation and customization for crystallographic structure refinement, integrating with the broader PHENIX suite for model building, validation, and deposition.
Carbon Nanotubes: Present and Future Commercial Applications
Science · 2013 · Q1 · SJR 10.00 · FWCI 200.56 · 5,524 citations
Carbon nanotubes (CNTs) are now produced in thousands of tons annually and integrated into diverse products like batteries, automotive parts, and sporting goods.
Coupled Spin and Valley Physics in Monolayers of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>MoS</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>and Other Group-VI Dichalcogenides
Physical Review Letters · 2012 · Q1 · SJR 2.00 · FWCI 90.48 · 5,070 citations
Researchers have demonstrated coupled spin and valley physics in 2D materials like MoS2, enabling control over spin and valley properties. This coupling suppresses relaxation, allowing for unique optical control and potential integration of spintronics and valleytronics.
Recent Advances in Ultrathin Two-Dimensional Nanomaterials
Chemical Reviews · 2017 · Q1 · SJR 16.00 · FWCI 212.21 · 5,060 citations
This review summarizes recent progress in ultrathin two-dimensional (2D) nanomaterials, highlighting their unique properties and diverse applications.
MolProbity: More and better reference data for improved all‐atom structure validation
Protein Science · 2017 · Q1 · SJR 3.00 · FWCI 64.33 · 4,998 citations
MolProbity has been significantly updated with infrastructure improvements and new validation tools, leading to continued improvement in the quality of newly deposited macromolecular structures.
Guidelines for Synthesis and Processing of Two-Dimensional Titanium Carbide (Ti<sub>3</sub>C<sub>2</sub>T<sub><i>x</i></sub> MXene)
Chemistry of Materials · 2017 · Q1 · SJR 1.00 · FWCI 80.77 · 4,910 citations
This paper details experimental methods and best practices for synthesizing and processing the most studied MXene, titanium carbide (Ti3C2Tx), explaining how synthesis parameters influence flake size and quality.
Carbon quantum dots and their applications
Chemical Society Reviews · 2014 · Q1 · SJR 11.00 · FWCI 107.47 · 4,873 citations
Carbon quantum dots (CQDs), a novel class of fluorescent carbon nanomaterials, offer advantages like low toxicity and cost-effectiveness over traditional semiconductor quantum dots.
Recently added
A foundation model for atomistic materials chemistry
The Journal of Chemical Physics · 2025 · Q1 · FWCI 59.10 · 213 citations
Researchers developed MACE-MP-0, a general-purpose machine-learned force field capable of stable atomistic simulations across diverse materials and molecules without system-specific training.
Kolmogorov-Arnold Networks Meet Science
Physical Review X · 2025 · Q1 · SJR 6.00 · FWCI 45.34 · 163 citations
A new framework integrates Kolmogorov-Arnold Networks (KANs) with scientific discovery, enabling KANs to identify features, reveal structures, and discover symbolic formulas, while also incorporating scientific knowledge into KANs.
Ultrasensitive optoelectronic biosensor arrays based on twisted bilayer graphene superlattice
National Science Review · 2025 · Q1 · SJR 2.00 · FWCI 36.66 · 131 citations · Open access
Researchers developed an ultrasensitive biosensor by integrating twisted bilayer graphene (tBLG) with gold nanodisks and CRISPR-Cas12a, achieving a 7-fold photocurrent enhancement and enabling sub-femtomolar nucleic acid detection.
Data-driven de novo design of super-adhesive hydrogels
Nature · 2025 · Q1 · SJR 19.00 · FWCI 32.74 · 117 citations · Open access
Researchers developed a data-driven method to design super-adhesive hydrogels for underwater use, achieving adhesive strengths exceeding 1 MPa.
Determination of Mn Valence States in Nanocatalysts During Sustainable Syngas Conversion
Journal of the American Chemical Society · 2025 · Q1 · SJR 5.00 · FWCI 36.07 · 130 citations
Researchers identified that Mn in the +2 oxidation state is optimal for converting syngas to aromatics, achieving a maximum yield of 1.6 mmol·h –1 ·g cat –1 . This finding directly links Mn valence to catalytic performance in this sustainable chemical synthesis.
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