Rajiv K. Kalia

University of Southern California — United States

Materials Science · Physical Sciences

69h-index15.7kcitations683works1.12yr avg
OpenAlex↗ORCID↗Google Scholar↗Lab page↗

Accepting Students?

No reports yet. Know if this professor is taking students?

Research Topics

Machine Learning in Materials Science(69), Glass properties and applications(64), Semiconductor materials and devices(58), High-pressure geophysics and materials(57), 2D Materials and Applications(54)

Publications683 total

Supercritical water at ten densities from 0.1 to 1.0 gr/cc at 1000 K using <i>ab initio</i> molecular dynamics simulations
The Journal of Chemical Physics·2026Open Access
Multiscale Light-Matter Dynamics in Quantum Materials: From Electrons to Topological Superlattices
2025· 1 citedOpen Access
A Route to Design Novel Functional Peptides by Applying a Denoising Diffusional Model to mRNA Display Libraries
ChemBioChem·2025Open Access
Emerging Ferroelectric Domains: Stacking and Rotational Landscape of MoS2 Moire Bilayers
arXiv (Cornell University)·2025Open Access
Multiscale light-matter dynamics in quantum materials: from electrons to topological superlattices
arXiv (Cornell University)·2025Open Access
Investigating Structural Transformations During Nanoparticle Oxidation in an Environmental TEM
Microscopy and Microanalysis·2025· 1 cited
Allegro-FM: Toward an Equivariant Foundation Model for Exascale Molecular Dynamics Simulations
The Journal of Physical Chemistry Letters·2025· 3 cited
Beyond Scaling: Chemical Intuition as Emergent Ability of Universal Machine Learning Interatomic Potentials
arXiv (Cornell University)·2025Open Access
Surface acoustic waves and lattice vibrations in two-dimensional <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Ti</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">C</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>T</mml:mi><mml:mi>x</mml:mi></mml:msub></mml:mrow></mml:math> <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mo>(</mml:mo><mml:mi>T</mml:mi><mml:mo>=</mml:mo><mml:mi mathvariant="normal">O</mml:mi><mml:mo>,</mml:mo><mml:mo> </mml:mo><mml:mi mathvariant="normal">F</mml:mi><mml:mo>)</mml:mo></mml:math> MXene films
Physical review. B./Physical review. B·2025· 1 citedOpen Access
Allegro-FM: Model and LAMMPS input file
arXiv (Cornell University)·2025Open Access
Generative AI-driven forecasting of oil production
arXiv (Cornell University)·2024Open Access
Asymmetric Nanoparticle Oxidation Observed In-Situ by the Evolution of Diffraction Contrast
Microscopy and Microanalysis·2024
Probing phonon focusing, thermomechanical behavior, and moiré patterns in van der Waals architectures using surface acoustic waves
npj Computational Materials·2024· 3 citedOpen Access
Accelerating Quantum Light-Matter Dynamics on Graphics Processing Units
2024· 3 cited
Molecular Autonomous Pathfinder Using Deep Reinforcement Learning
The Journal of Physical Chemistry Letters·2024· 2 citedOpen Access
Alkali hydroxide (LiOH, NaOH, KOH) in water: Structural and vibrational properties, including neutron scattering results
The Journal of Chemical Physics·2024· 3 citedOpen Access
Surface Transfer Doping in MoO<sub>3–<i>x</i></sub>/Hydrogenated Diamond Heterostructure
The Journal of Physical Chemistry Letters·2024· 2 citedOpen Access
Probing Phonon Focusing, Thermomechanical Behavior, and Moiré Patterns in van der Waals Architectures Using Surface Acoustic Waves
Research Square (Research Square)·2023Open Access
Kibble–Zurek scaling of nonequilibrium phase transition in barium titanate
Applied Physics Letters·2023· 1 cited
Molecular Autonomous Pathfinder using Deep Reinforcement Learning
arXiv (Cornell University)·2023Open Access
page 1 of 35Next →

Frequent Co-authors

Priya Vashishta(48), Aiichiro Nakano(34), Fuyuki Shimojo(14), José Pedro Rino(9), Ingvar Ebbsjö(7), Ken‐ichi Nomura(5), Shūji Ogata(4), Aravind Krishnamoorthy(4), Elefterios Lidorikis(4), Adri C. T. van Duin(4), Sungwook Hong(4), Subodh Tiwari(4), Timothy J. Campbell(3), Hiroyuki Kumazoe(3), Ken-ichi Nomura(3), Yue Jiang(3), Xiaolin Zheng(3), Andrey Omeltchenko(3), Vidya Kochat(2), Amey Apte(2)