Christian F. A. Negre - Publications, H-index & Citations

Christian F. A. Negre

Los Alamos National Laboratory

22H指数

109论文数

2.8K被引数

收录论文 37

发表时间

Combining Reactive Quantum-Mechanical Molecular-Dynamics Simulations with Mutagenesis; Crystallography; and Enzyme Kinetics to Reveal Plausible Steps of Isocyanide Hydratase Catalysis 结合反应性量子力学分子动力学模拟、诱变、晶体学和酶动力学，揭示异氰化物水合酶催化的可能步骤

Journal of Chemical Information and Modeling

IF5.3

2025-10-06

OAAI

Rae A. Corrigan Grove; Michael A. Moxley; Christian F. A. Negre; Marc J. Cawkwell; Anders M. N. Niklasson; Susan M. Mniszewski; Nathan Smith; Kevin Prososki; Mark A. Wilson; Michael E. Wall

GPU-Accelerated Graph-Based Semiempirical Quantum Chemistry

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2025-10-01

PREAI

Kulichenko, Maksim; Stanton, Robert M.; Li, Cheng-Han; Lubbers, Nicholas; Tretiak, Sergei; Wall, Michael E.; Negre, Christian F. A.; Finkelstein, Joshua; Niklasson, Anders M. N.

Solvent Effects on the Crystal Morphology of Pentaerythritol Tetranitrate (PETN)

CRYSTAL GROWTH & DESIGN

IF3.4

2025-02-26

PREAI

Davis, Jack V.; Singh, Himanshu; Moore, Jeremiah D.; Negre, Christian F. A.; Perriot, Romain

Surface Studies of β-1,3,5,7-Tetranitro-1,3,5,7-Tetrazoctane and Pentaerythritol Tetranitrate from Density Functional Tight-Binding Calculations and Implications on Crystal Shape

CRYSTAL GROWTH & DESIGN

IF3.4

2024-04-18

PREAI

Singh, Himanshu; Negre, Christian F. A.; Redondo, Antonio; Perriot, Romain

Hybrid programming-model strategies for GPU offloading of electronic structure calculation kernels

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2024-03-29

OAAI

Fattebert, Jean-Luc; Negre, Christian F. A.; Finkelstein, Joshua; Mohd-Yusof, Jamaludin; Osei-Kuffuor, Daniel; Wall, Michael E.; Zhang, Yu; Bock, Nicolas; Mniszewski, Susan M.

A fast, dense Chebyshev solver for electronic structure on GPUs

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2023-09-11

OAAI

Finkelstein, Joshua; Negre, Christian F. A.; Fattebert, Jean-Luc

Quantum computing for a profusion of postman problem variants

QUANTUM MACHINE INTELLIGENCE

IF4.4

2023-07-03

OAAI

Pion, Joel E.; Negre, Christian F. A.; Mniszewski, Susan M.

Shadow Molecular Dynamics and Atomic Cluster Expansions for Flexible Charge Models

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2023-06-29

OAAI

Goff, James; Zhang, Yu; Negre, Christian; Rohskopf, Andrew; Niklasson, Anders M. N.

Shadow energy functionals and potentials in Born-Oppenheimer molecular dynamics

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2023-04-17

OAAI

Niklasson, Anders M. N.; Negre, Christian F. A.

Graph-based quantum response theory and shadow Born-Oppenheimer molecular dynamics

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2023-02-21

OAAI

Negre, Christian F. A.; Wall, Michael E.; Niklasson, Anders M. N.

Variational quantum eigensolver with reduced circuit complexity

NPJ QUANTUM INFORMATION

IF8.3

2022-08-12

OAAI

Zhang, Yu; Cincio, Lukasz; Negre, Christian F. A.; Czarnik, Piotr; Coles, Patrick J.; Anisimov, Petr M.; Mniszewski, Susan M.; Tretiak, Sergei; Dub, Pavel A.

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations (vol 152, 124101, 2020)

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2022-07-18

OAAI

Hourahine, B.; Aradi, B.; Blum, V.; Bonafe, F.; Buccheri, A.; Camacho, C.; Cevallos, C.; Deshaye, M. Y.; Dumitrica, T.; Dominguez, A.; Ehlert, S.; Elstner, M.; van der Heide, T.; Hermann, J.; Irle, S.; Jakowski, J.; Kranz, J. J.; Koehler, C.; Kowalczyk, T.; Kubar, T.; Lee, I. S.; Lutsker, V.; Maurer, R. J.; Min, S. K.; Mitchell, I.; Negre, C.; Niehaus, T. A.; Niklasson, A. M. N.; Page, A. J.; Pecchia, A.; Penazzi, G.; Persson, M. P.; Rezac, J.; Sanchez, C. G.; Sternberg, M.; Stohr, M.; Stuckenberg, F.; Tkatchenko, A.; Yu, V. W. -Z.; Frauenheim, T.

Quantum Perturbation Theory Using Tensor Cores and a Deep Neural Network

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2022-06-07

OAAI

Finkelstein, Joshua; Rubensson, Emanuel H.; Mniszewski, Susan M.; Negre, Christian F. A.; Niklasson, Anders M. N.

Toward a QUBO-Based Density Matrix Electronic Structure Method

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2022-06-03

OAAI

Negre, Christian F. A.; Lopez-Bezanilla, Alejandro; Zhang, Yu; Akrobotu, Prosper D.; Mniszewski, Susan M.; Tretiak, Sergei; Dub, Pavel A.

Quantum-Based Molecular Dynamics Simulations Using Tensor Cores

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2021-10-01

OAAI

Finkelstein, Joshua; Smith, Justin S.; Mniszewski, Susan M.; Barros, Kipton; Negre, Christian F. A.; Rubensson, Emanuel H.; Niklasson, Anders M. N.

Computing molecular excited states on a D-Wave quantum annealer

SCIENTIFIC REPORTS

IF3.9

2021-09-22

OAAI

Teplukhin, Alexander; Kendrick, Brian K.; Mniszewski, Susan M.; Zhang, Yu; Kumar, Ashutosh; Negre, Christian F. A.; Anisimov, Petr M.; Tretiak, Sergei; Dub, Pavel A.

Mixed Precision Fermi-Operator Expansion on Tensor Cores from a Machine Learning Perspective

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2021-04-02

OAAI

Finkelstein, Joshua; Smith, Justin S.; Mniszewski, Susan M.; Barros, Kipton; Negre, Christian F. A.; Rubensson, Emanuel H.; Niklasson, Anders M. N.

Reduction of the molecular hamiltonian matrix using quantum community detection

SCIENTIFIC REPORTS

IF3.9

2021-02-18

OAAI

Mniszewski, Susan M.; Dub, Pavel A.; Tretiak, Sergei; Anisimov, Petr M.; Zhang, Yu; Negre, Christian F. A.

DFTB plus , a software package for efficient approximate density functional theory based atomistic simulations

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2020-03-23

801

OAAI

Hourahine, B.; Aradi, B.; Blum, V.; Bonafe, F.; Buccheri, A.; Camacho, C.; Cevallos, C.; Deshaye, M. Y.; Dumitrica, T.; Dominguez, A.; Ehlert, S.; Elstner, M.; van der Heide, T.; Hermann, J.; Irle, S.; Kranz, J. J.; Koehler, C.; Kowalczyk, T.; Kubar, T.; Lee, I. S.; Lutsker, V.; Maurer, R. J.; Min, S. K.; Mitchell, I.; Negre, C.; Niehaus, T. A.; Niklasson, A. M. N.; Page, A. J.; Pecchia, A.; Penazzi, G.; Persson, M. P.; Rezac, J.; Sanchez, C. G.; Sternberg, M.; Stoehr, M.; Stuckenberg, F.; Tkatchenko, A.; Yu, V. W. -z.; Frauenheim, T.

Eigenvector centrality for characterization of protein allosteric pathways

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

IF9.1

2018-12-10

157

OAAI

Negre, Christian F. A.; Morzan, Uriel N.; Hendrickson, Heidi P.; Pal, Rhitankar; Lisi, George P.; Loria, J. Patrick; Rivalta, Ivan; Ho, Junming; Batista, Victor S.

研究方向