Laura Gagliardi
- DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
2022/01/01 by Andrew M. Teale, Trygve Helgaker, Andreas Savin +67 · 21 citations
Chemical Engineering · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Catalysis and Oxidation Reactions #Machine Learning in Materials Science
- Using nature’s blueprint to expand catalysis with Earth-abundant metals
2020/08/14 by R. Morris Bullock, Jingguang G. Chen, Laura Gagliardi +15 · 14 citations
Chemistry · Energy · #CO2 Reduction Techniques and Catalysts #Metal-Catalyzed Oxygenation Mechanisms #Metalloenzymes and iron-sulfur proteins
- Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting
2021/10/22 by Nikita Hanikel, Xiaokun Pei, Saumil Chheda +5 · 9 citations
Chemistry · Materials Science · #Covalent Organic Framework Applications #Machine Learning in Materials Science #Metal-Organic Frameworks: Synthesis and Applications
- A fluorescent-protein spin qubit
2024/11/25 by Jacob S. Feder, Benjamin S. Soloway, Feder, Jacob S. +31 · 3 voices · 10 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · #Advanced NMR Techniques and Applications #Electron Spin Resonance Studies #physics.bio-ph #physics.chem-ph #quant-ph
- Localized Quantum Chemistry on Quantum Computers
2022/03/03 by Matthew Otten, Matthew R. Hermes, Otten, Matthew +9 · 6 citations
Computer Science · #Cloud Computing and Resource Management #FOS: Physical sciences #Parallel Computing and Optimization Techniques #Quantum Computing Algorithms and Architecture #Quantum Physics (quant-ph)
- Analytic Gradients for Complete Active Space Pair-Density Functional Theory
2017/09/14 by Andrew M. Sand, Chad E. Hoyer, Sand, Andrew M. +11 · 3 citations
Earth and Planetary Sciences · Physics and Astronomy · #Advanced Chemical Physics Studies #Atmospheric Ozone and Climate #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Spectroscopy and Quantum Chemical Studies
- A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits
2025/06/24 by Yuri Alexeev, Alexeev, Yuri, Victor S. Batista +57 · 11 citations
Computer Science · #Quantum Computing Algorithms and Architecture #Quantum-Dot Cellular Automata #Quantum Information and Cryptography
- Multiconfiguration Pair-Density Functional Theory
2021/04/20 by Prachi Sharma, Jie J. Bao, Donald G. Truhlar +1 · 2 citations
Physics and Astronomy · Materials Science · #Advanced Chemical Physics Studies #Spectroscopy and Quantum Chemical Studies #Machine Learning in Materials Science
- The Localized Active Space Method with Unitary Selective Coupled Cluster
2024/04/19 by Abhishek Mitra, Ruhee D’Cunha, Mitra, Abhishek +13 · 4 citations
Computer Science · Mathematics · #Augmented Reality Applications #Digital Image Processing Techniques #FOS: Physical sciences #Quantum Physics (quant-ph) #advanced mathematical theories
- State preparation in quantum algorithms for fragment-based quantum chemistry
2023/05/29 by Ruhee D’Cunha, D'Cunha, Ruhee, Matthew Otten +7 · 3 citations
Computer Science · #Cloud Computing and Resource Management #FOS: Physical sciences #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #Quantum Physics (quant-ph)
- Density Matrix Renormalization Group Pair-Density Functional Theory\n (DMRG-PDFT): Singlet-Triplet Gaps in Polyacenes and Polyacetylenes
2018/08/19 by Prachi Sharma, Varinia Bernales, Sharma, Prachi +7 · 1 citation
Chemistry · Materials Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Molecular spectroscopy and chirality #Solid-state spectroscopy and crystallography #Spectroscopy and Quantum Chemical Studies
- Strongly correlated states of transition metal spin defects: the case of an iron impurity in aluminum nitride
2025/01/27 by Leon Otis, Yu Jin, Otis, Leon +9 · 3 citations
Engineering · #FOS: Physical sciences #Semiconductor materials and devices #Strongly Correlated Electrons (cond-mat.str-el)
- Automatic State Interaction with Large Localized Active Spaces for Multimetallic Systems
2024/03/21 by Valay Agarawal, Agarawal, Valay, Daniel S. King +5 · 1 citation
Engineering · Materials Science · Physics and Astronomy · #Advanced Research in Systems and Signal Processing #Chemical Physics (physics.chem-ph) #Complex Systems and Dynamics #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Machine Learning in Materials Science #Strongly Correlated Electrons (cond-mat.str-el)
- Weighted Active Space Protocol for Multireference Machine-Learned Potentials
2025/05/15 by Aniruddha Seal, Simone Perego, Seal, Aniruddha +13 · 1 voice · 1 citation
Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Statistical Mechanics (cond-mat.stat-mech) #cond-mat.stat-mech #physics.chem-ph
- Multireference Density Matrix Embedding for Spin-Phonon Relaxation
2026/07/20 by Shreya Verma, Antonio L. Mariano, Matthew R. Hermes +3
#physics.chem-ph