Nikolaj Moll

Boehringer Ingelheim (Germany) — Germany

Computer Science · Physical Sciences

36h-index10.3kcitations164works9.72yr avg
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Research Topics

Quantum Computing Algorithms and Architecture(41), Photonic and Optical Devices(39), Photonic Crystals and Applications(36), Quantum and electron transport phenomena(33), Molecular Junctions and Nanostructures(31)

Publications164 total

Improving the Stability and Transferability of Effective ADMET Models by Adding Quantum Mechanical Descriptors
Journal of Chemical Information and Modeling·2026
Improving the Runtime of Quantum Phase Estimation for Chemistry through Basis Set Optimization
Journal of Chemical Theory and Computation·2025Open Access
Cohomological equation for geodesic flows on flat surfaces
arXiv (Cornell University)·2025Open Access
Improving the runtime of quantum phase estimation for chemistry through basis set optimization
arXiv (Cornell University)·2025Open Access
Faster Quantum Chemistry Simulations on a Quantum Computer with Improved Tensor Factorization and Active Volume Compilation
PRX Quantum·2025· 8 citedOpen Access
Dividing and Conquering the Van Vleck Catastrophe
arXiv (Cornell University)·2025· 1 citedOpen Access
Data for "Faster quantum chemistry simulations on a quantum computer with improved tensor factorization and active volume compilation"
arXiv (Cornell University)·2025· 2 citedOpen Access
Enhancing Initial State Overlap through Orbital Optimization for Faster Molecular Electronic Ground-State Energy Estimation
Physical Review Letters·2024· 14 citedOpen Access
Classical optimisation of reduced density matrix estimations with classical shadows using N-representability conditions under shot noise considerations
arXiv (Cornell University)·2024Open Access
Assessing the query complexity limits of quantum phase estimation using symmetry-aware spectral bounds
Physical review. A/Physical review, A·2024· 4 cited
Reducing the Runtime of Fault-Tolerant Quantum Simulations in Chemistry through Symmetry-Compressed Double Factorization
Journal of Chemical Theory and Computation·2024· 17 citedOpen Access
Enhancing initial state overlap through orbital optimization for faster molecular electronic ground-state energy estimation
arXiv (Cornell University)·2024· 2 citedOpen Access
Estimation of Electrostatic Interaction Energies on a Trapped-Ion Quantum Computer
ACS Central Science·2024· 6 citedOpen Access
Improved Precision Scaling for Simulating Coupled Quantum-Classical Dynamics
PRX Quantum·2024· 4 citedOpen Access
Assessing the query complexity limits of quantum phase estimation using symmetry aware spectral bounds
arXiv (Cornell University)·2024Open Access
Drug design on quantum computers
Nature Physics·2024· 103 cited
Fault-Tolerant Quantum Algorithm for Symmetry-Adapted Perturbation Theory
PRX Quantum·2024· 13 citedOpen Access
Classical and quantum cost of measurement strategies for quantum-enhanced auxiliary field quantum Monte Carlo
New Journal of Physics·2024· 11 citedOpen Access
Amplified Amplitude Estimation: Exploiting Prior Knowledge to Improve Estimates of Expectation Values
arXiv (Cornell University)·2024Open Access
Estimation of electrostatic interaction energies on a trapped-ion quantum computer
arXiv (Cornell University)·2023· 1 citedOpen Access
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Frequent Co-authors

Leo Groß(18), Gerhard Meyer(17), Fabian Mohn(9), Bruno Schuler(9), Niko Pavliček(7), Rainer F. Mahrt(7), Diego Peña(5), E. Pehlke(5), Matthias Scheffler(5), Alessandro Curioni(4), Jascha Repp(4), Ullrich Scherf(4), Thilo Stöferle(4), Sharee J. McNab(3), Enrique Guitián(3), Zsolt Majzik(3), Alexander Kley(3), Raffaele Santagati(3), Matthias Degroote(3), Elica Kyoseva(3)