Tag: Theoretical chemistry

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Recent Related Articles to Theoretical chemistry

A successful phonon calculation within the Quantum Monte Carlo framework

Added to Collection on: 2021-03-31 13:30:00

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Physical sciences
Natural sciences
Chemistry
Japan Advanced Institute of Science and Technology
Nomi, Ishikawa
Theoretical chemistry
Quantum Monte Carlo
Ab initio quantum chemistry methods
Riken
Density functional theory
Exascale computing
Materials informatics
Japan
Kousuke Nakano

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Aalto University: New machine learning approach speeds up search for molecular conformers

Added to Collection on: 2021-04-01 11:37:30

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Physical sciences
Chemistry
Natural sciences
Theoretical chemistry
Stereochemistry
Conformational isomerism
Isomerism
Physical organic chemistry
Computational chemistry
Quantum chemistry

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In long-awaited breakthrough , UChicago scientists harness molecules into single quantum state

Added to Collection on: 2021-04-28 16:30:00

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Physical sciences
Articles
Natural sciences
Condensed matter physics
Theoretical chemistry
Chemistry
Matter
Molecule
State of matter
Absolute zero
Bose?Einstein condensate
Quantum mechanics
Cheng Chin

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Use of Artificial Intelligence in the Research of Quantum Mechanics

Added to Collection on: 2021-06-15 15:22:30

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Physical sciences
Natural sciences
Chemistry
Quantum chemistry
Theoretical chemistry
Chemical bonding
Computational chemistry
Quantum mechanics
Atomic orbital
Molecule
Molecular orbital
Electron

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SMU Chemist Leads in Creating Machine Learning Model for Atoms | Mirage News

Added to Collection on: 2024-03-13 19:00:33

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Chemistry
Origin of life
Chemical physics
Physical chemistry
Interatomic potential
Miller–Urey experiment
Molecule
Abiogenesis
Amino acid
Quantum chemistry
Theoretical chemistry
Los Alamos

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Exascale: Gordon Bell Prize Team Presents Record-Breaking Algorithm for Chemistry and Biology

Added to Collection on: 2024-11-22 20:50:19

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Computational chemistry
Molecular modelling
Theoretical chemistry
Computational physics
Supercomputing
Supercomputer
Molecular dynamics
Exascale computing
Ab initio quantum chemistry methods
Floating point operations per second
Force field
Draft:Michael E. Papka
Atlanta

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UH Mānoa expert leads international conference on AI-driven chemistry research

Added to Collection on: 2025-03-17 18:50:37

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Computational physics
Computational chemistry
Physical chemistry
Theoretical chemistry
Chemistry
Biophysics

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Machine learning orbital-free density functional theory resolves shell effects in deformed nuclei

Added to Collection on: 2025-08-01 18:06:34

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Density functional theory
Computational chemistry
Quantum chemistry
Theoretical chemistry
Orbital-free density functional theory
Orbit
Kinetic energy
Kohn–Sham equations
Harris functional

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Machine Learning Makes Quantum Chemistry Simulations More Accurate

Added to Collection on: 2025-09-22 09:07:41

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Quantum chemistry
Chemical bonding
Atomic physics
Density functional theory
Theoretical chemistry
Electron
Chemical bond
Molecule
Atomic orbital
Quantum mechanics
Metallic bonding
United States

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Ionq Quantum Computing Achieves Greater Accuracy Simulating Complex Chemical ...

Added to Collection on: 2025-10-13 13:29:22

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Quantum computing
Quantum chemistry
Computational physics
Theoretical chemistry
Computational complexity theory
Computational chemistry
Quantum Monte Carlo
Quantinuum
Car–Parrinello molecular dynamics
IonQ Inc.

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