Publications

Listed are publications from the Sabre Kais Group, pulled from Google Scholar.

2026

• T Chatterjee, M Sajjan, S Xie, E Love, V Singh, BN Bakalov, S Kais. “Symmetry Constraints Regularize Neural Quantum State Learning.” arXiv preprint arXiv:2608.08798.
• S Xie, M Sajjan, A Ajoy, S Kais. “Modulator-Assisted Zeno Control of Energy Transfer in Quantum Batteries.” Quantum 10, 2178. Cited by 2
• SI Mohtashim, M Sajjan, S Kais. “Continuous-time quantum-walk centrality for protein residue interaction networks.” Journal of the American Chemical Society. Cited by 1
• V Vaida, M Lester, J Hansen, S Kais. “Joseph S. Francisco: A Biographical Sketch.” The Journal of Physical Chemistry A 130 (24), 4481-4483.
• V Vaida, M Lester, J Hansen, S Kais. “Tribute to Joseph S. Francisco.” The Journal of Physical Chemistry A 130 (24), 4479-4480.
• MA Ali Akbar, B Friedrich, S Kais. “Emergence of a Luttinger liquid phase in an array of chiral molecules.” Physical Review Research 8 (2), 023340.
• MAA Akbar, M Raza, S Kais. “Topological Edge States from Molecular Chirality: A General Framework for Dimerized Dipolar Arrays.” arXiv preprint arXiv:2606.00877.
• S Xie, J Duan, S Kais. “Drive-Only Interaction Engineering via Dynamical Freezing.” arXiv preprint arXiv:2605.19114.
• M Sajjan, V Singh, S Kais. “Polynomially efficient quantum enabled variational Monte Carlo for training neural-network quantum states for physico-chemical applications.” npj Quantum Information. Cited by 4
• M Kim, M Sajjan, S Kais. “Ensemble Engineering to Overcome Destructive Cancellation in Quantum Measurements.” arXiv preprint arXiv:2605.03729.
• K Kumaran, M Sajjan, B Pokharel, K Wang, J Gibbs, J Cohn, B Jones, .... “Superdiffusion resilience in Heisenberg chains with two-dimensional interactions on a quantum processor.” Physical Review B 113 (17), 174408. Cited by 2
• E Dickey, S Kais. “Universal Complex Quantum-Like Bits from Hermitian Weighted Graphs.” arXiv preprint arXiv:2604.23991.
• V Singh, AS Bhatia, MK Saggi, M Sajjan, S Kais. “Quantum machine learning for complex systems: paradigms, applications, and challenges.” Academia Quantum 3 (2).
• MK Saggi, AS Bhatia, H Gowher, S Kais. “Quantum AI for Cancer Diagnostic Biomarker Discovery.” arXiv preprint arXiv:2604.18621. Cited by 1
• MA Ali Akbar, S Kais. “Chiral discrimination on gate-based quantum computers.” The Journal of Chemical Physics 164 (14). Cited by 2
• SN Fricke, H Mao, M Sajjan, J Demarteau, BA Helms, A Ajoy, .... “Out-of-time-order correlators bridge classical transport and quantum dynamics.” The Journal of chemical physics 164 (13). Cited by 1
• AV Soudackov, X Dan, Y Wang, BC Allen, DGA Cabral, Z Hu, N Lyu, .... “QFlux: An Open-Source Toolkit for Quantum Dynamics Simulations on Quantum Computers. Part V-Adaptive Variational Quantum Algorithms for Open Quantum Systems.” .
• K Ghosh, S Kais. “Quantum simulation of interlayer charge ordering in Kagome frustrated-magnet.” arXiv preprint arXiv:2603.27826.
• YT Lee, K Kumaran, BB Pokharel, AO Scheie, C Sarkis, M Sajjan, S Kais, .... “Quantum Simulation of Inelastic Neutron Scattering.” APS Global Physics Summit 2026.
• L Huang, S Kais, Y Chen, J Anderson, P Narang, D Mazziotti. “Quantum Computing Algorithms and Applications for Coherent and Strongly Correlated Chemical Systems.” Purdue University.
• M Isik, S Kais. “Quantum Reinforcement Learning for Semantic Ranking of Enzyme Functionality.” APS Global Physics Summit 2026.
• M Bezick, BA Wilson, V Iyer, Y Chen, VM Shalaev, S Kais, AV Kildishev, .... “Pearsan: a machine learning method for inverse design using pearson correlated surrogate annealing.” Advanced Optical Materials 14 (10), e00249. Cited by 2
• AS Bhatia, S Kais. “Quantum computing for electronic circular dichroism spectrum prediction of chiral molecules.” arXiv preprint arXiv:2602.03710. Cited by 1
• X Dan, S Shivpuje, Y Wang, DGA Cabral, BC Allen, P Khazaei, .... “QFlux: An Open-Source Toolkit for Quantum Dynamics Simulations on Quantum Computers. Part IV-Dilation Method for Open Quantum Systems.” .
• AV Soudackov, DGA Cabral, BC Allen, X Dan, NP Vu, C Cianci, R Dutta, .... “QFlux: Quantum Circuit Implementations of Molecular Dynamics. Part III-State Initialization and Unitary Decomposition.” Yale University, New Haven, CT 06511, USA.
• P Khazaei, BC Allen, N Lyu, C Wilson, E Mulvihill, Y Wang, S Shivpuje, .... “QFlux: An Open-Source Toolkit for Quantum Dynamics Simulations on Quantum Computers. Part VI-The Generalized Quantum Master Equation.” . Cited by 1
• BC Allen, X Dan, DGA Cabral, NP Vu, C Cianci, AV Soudackov, R Dutta, .... “QFlux: Classical Foundations for Quantum Dynamics Simulation. Part I-Building Intuition and Computational Workflows.” Yale University, New Haven, CT 06511, USA.
• DGA Cabral, BC Allen, C Cianci, AV Soudackov, X Dan, NP Vu, R Dutta, .... “QFlux: Quantum Circuit Implementations of Molecular Dynamics. Part II-Closed Quantum Systems.” Yale University, New Haven, CT 06511, USA.
• SI Mohtashim, S Kais. “Digital Quantum Simulation of Wavepacket Correlations in a Chemical Reaction.” Entropy 28 (2), 144.
• P Narang, S Kais, A Aspuru-Guzik, VS Batista. “Introduction: Quantum Computing.” Chemical Reviews 126 (1), 1-3.
• MK Saggi, AS Bhatia, IK Mensah, H Gowher, S Kais. “Multi-omic and quantum machine learning integration for lung subtypes classification.” Future Generation Computer Systems 174, 107905. Cited by 31

2025

• D Szczȩśniak, EA Drzazga-Szczȩśniak, AZ Kaczmarek, S Kais. “Quantum smell: tunneling mechanisms in olfaction.” Molecules 30 (24), 4663. Cited by 1
• S Xie, M Sajjan, S Kais. “Strong Local Passivity in Unconventional Scenarios: A New Protocol for Amplified Quantum Energy Teleportation.” Entropy 27 (11), 1147. Cited by 3
• M Isik, MK Saggi, H Gowher, S Kais. “Multimodal Quantum Vision Transformer for Enzyme Commission Classification from Biochemical Representations.” 2025 IEEE International Conference on Quantum Artificial Intelligence (QAI …. Cited by 2
• V Iyer, M Bezick, BA Wilson, Y Chen, VM Shalaev, S Kais, AV Kildishev, .... “Machine-learning assisted surrogate annealing for photonic device inverse design.” Photonic Computing: From Materials and Devices to Systems and Applications ….
• MK Saggi, AS Bhatia, S Kais. “Quantum Integration of Spiking Leaky Integrate-and-Fire Neurons and Variational Circuits for Enhanced Multiclass Classification.” 2025 IEEE International Conference on Quantum Computing and Engineering (QCE …. Cited by 1
• AS Bhatia, S Kais. “Enhancing quantum federated learning with Fisher information-based optimization.” 2025 IEEE International Conference on Quantum Computing and Engineering (QCE …. Cited by 4
• M Kim, M Sajjan, S Kais. “A deep dive into the interplay of structured quantum peaked circuits and infinite temperature correlation functions.” 2025 IEEE International Conference on Quantum Computing and Engineering (QCE …. Cited by 1
• E Kapit, P Love, J Larson, A Sornborger, E Crane, A Schuckert, T Tomesh, .... “Roadblocks and Opportunities in Quantum Algorithms--Insights from the National Quantum Initiative Joint Algorithms Workshop, May 20--22, 2024.” arXiv preprint arXiv:2508.13973.
• AS Bhatia, S Kais, MA Alam. “Quantum federated learning in healthcare: the shift from development to deployment and from models to data.” IEEE Journal of Biomedical and Health Informatics 30 (8), 6746-6759. Cited by 23
• T Aziz, ML Song, L Ye, D Wang, JJ Gil, S Kais. “Spectral bounds on entropy and ergotropy via statistical effective temperature in classical polarization and quantum thermal states.” Physical Review Research 7 (3), 033117. Cited by 7
• E Dickey, A Vyas, S Kais. “Construction and Rigorous Analysis of Quantum-Like States.” arXiv preprint arXiv:2507.21289. Cited by 1
• B Khalid, S Kais. “Classical analog of entanglement for a kicked top.” Physical Review A 112 (1), 012201. Cited by 3
• Z Hu, S Kais. “The Qubit Information Logic Theory for Understanding Multi‐Qubit Entanglement and Designing Exotic Entangled States.” Annalen der Physik 537 (7), 2500176. Cited by 1
• VS Makhija, R Gupta, S Kais. “Entanglement entropy as a potential measure for non-adiabatic coupling.” 56th Annual Meeting of the APS Division of Atomic, Molecular and Optical Physics.
• V Singh, R Gupta, M Sajjan, F Remacle, RD Levine, S Kais. “Maximal entropy formalism and the restricted boltzmann machine.” The Journal of Physical Chemistry A 129 (24), 5405-5414. Cited by 5
• AS Bhatia, MK Saggi, S Kais. “Application of quantum-inspired tensor networks to optimize federated learning systems.” Quantum Machine Intelligence 7 (1), 12. Cited by 15
• M Bezick, BA Wilson, V Iyer, Y Chen, VM Shalaev, S Kais, AV Kildishev, .... “Photonic inverse design through machine learning and correlated surrogate annealing.” 2025 Conference on Lasers and Electro-Optics (CLEO), 1-2. Cited by 2
• M Rose, S Kais, DA Mazziotti. “Open-quantum-system simulation through exploiting noise on quantum computers.” Physical Review A 111 (5), 052612. Cited by 4
• R Gupta, S Gupta, J Singh, S Kais. “Entropy-assisted quality pattern identification in finance.” Entropy 27 (4), 430. Cited by 1
• S Xie, M Sajjan, S Kais. “Teleporting, Extracting, and Storing Energy From a Quasi-Vacuum on a Quantum Computer.” APS Global Physics Summit 2025.
• M Bezick, BA Wilson, V Iyer, Y Chen, VM Shalaev, S Kais, AV Kildishev, .... “PearSAN: an inverse design framework for the latent optimization of photonic devices using Pearson Correlated Surrogate Annealing.” APS Global Physics Summit 2025.
• K Kumaran, M Sajjan, NM Eassa, BB Pokharel, J Gibbs, S Kais, .... “Quantum simulation of infinite temperature spin transport in Heisenberg-like models.” APS Global Physics Summit 2025.
• K Kumaran, M Sajjan, B Pokharel, K Wang, J Gibbs, J Cohn, B Jones, .... “Superdiffusion resilience in Heisenberg Chains with 2D interactions on a quantum processor.” arXiv preprint arXiv:2503.14371. Cited by 2
• M Sajjan, VK Singh, S Kais. “Efficient Quantum-enabled Monte Carlo sampling for training neural network quantum states.” APS Global Physics Summit 2025.
• M Mousa, B Wehefritz-Kaufmann, S Kais, S Cui, R Kaufmann. “Refined phase diagram for a spin-1 system exhibiting a Haldane phase.” Physical Review B 111 (8), 085303. Cited by 4
• LH Delgado-Granados, TJ Krogmeier, LAM Sager-Smith, I Avdic, Z Hu, .... “Quantum algorithms and applications for open quantum systems.” Chemical Reviews 125 (4), 1823-1839. Cited by 66
• S Xie, M Sajjan, S Kais. “Quantum energy teleportation: A novel protocol relaxing previous constraints.” arXiv e-prints, arXiv: 2502.05288. Cited by 1
• S Shivpuje, M Sajjan, Y Wang, Z Hu, S Kais. “Designing Variational Ansatz for Quantum‐Enabled Simulation of Non‐Unitary Dynamical Evolution‐An Excursion into Dicke Supperradiance.” Advanced Quantum Technologies 8 (2), 2400088. Cited by 7

2024

• ZA Wang, BF Xie, F Ming, YT Wang, D Wang, Y Meng, ZH Liu, K Xu, .... “Experimental test of generalized multipartite entropic uncertainty relations.” Physical Review A 110 (6), 062220. Cited by 19
• M Alghadeer, E Aldawsari, R Selvarajan, K Alutaibi, S Kais, FH Alharbi. “Psitrum: An open source simulator for universal quantum computers.” IET Quantum Communication 5 (4), 586-600. Cited by 9
• R Gupta, EA Drzazga-Szczȩśniak, S Kais, D Szczȩśniak. “Entropy corrected geometric Brownian motion.” Scientific Reports 14 (1), 28384. Cited by 13
• AS Bhatia, MK Saggi, S Kais. “Communication-efficient quantum federated learning optimization for multi-center healthcare data.” 2024 IEEE EMBS International Conference on Biomedical and Health Informatics …. Cited by 18
• T Aziz, ML Song, L Ye, D Wang, JJ Gil, S Kais. “Statistical Virtual Temperature of Classical and Quantum Systems.” arXiv e-prints, arXiv: 2410.01286.
• V Muruganandam, M Sajjan, S Kais. “Defect-induced localization of information scrambling in 1D Kitaev model.” Physica Scripta 99 (10), 105123. Cited by 4
• JD Weidman, M Sajjan, C Mikolas, ZJ Stewart, J Pollanen, S Kais, .... “Quantum computing and chemistry.” Cell Reports Physical Science 5 (9). Cited by 71
• AS Bhatia, S Kais, MA Alam. “On the robustness of variational quantum classifier against “label flipping attacks” in federated learning for semiconductor manufacturing.” 2024 IEEE International Conference on Quantum Computing and Engineering (QCE …. Cited by 5
• MK Saggi, S Kais. “MQML: multi-omic quantum machine learning based cancer classification, biomarker identification in human lung adenocarcinoma.” 2024 IEEE International Conference on Quantum Computing and Engineering (QCE …. Cited by 9
• V Makhija, R Gupta, S Neville, M Schuurman, J Francisco, S Kais. “Time resolved quantum tomography in molecular spectroscopy by the maximal entropy approach.” The Journal of Physical Chemistry Letters 15 (37), 9525-9534. Cited by 7
• S Xie, M Sajjan, S Kais. “Extracting and storing energy from a quasi-vacuum on a quantum computer.” arXiv preprint arXiv:2409.03973. Cited by 2
• R Dutta, DGA Cabral, N Lyu, NP Vu, Y Wang, B Allen, X Dan, RG Cortinas, .... “Simulating chemistry on bosonic quantum devices.” Journal of Chemical Theory and Computation 20 (15), 6426-6441. Cited by 48
• BA Wilson, J Wurtz, V Mkhitaryan, M Bezick, ST Wang, S Kais, .... “Non-native quantum generative optimization with adversarial autoencoders.” arXiv preprint arXiv:2407.13830. Cited by 8
• F Martinez, CH Li, SS Kale, SW Feng, Y Chen, S Kais. “Rf-Control of an Ultracold Photochemical Reaction via Quantum Interference.” APS Division of Atomic, Molecular and Optical Physics Meeting Abstracts 2024 ….
• V Makhija, S Kais, R Gupta. “Imagaing Ultrafast Molecular Dynamics wirh Quantum Tomography.” APS Division of Atomic, Molecular and Optical Physics Meeting Abstracts 2024 ….
• SS Kale, S Kais. “Simulation of chemical reactions on a quantum computer.” The Journal of Physical Chemistry Letters 15 (21), 5633-5642. Cited by 19
• AS Bhatia, S Kais, MA Alam. “Robustness of quantum federated learning (qfl) against “label flipping attacks” for lithography hotspot detection in semiconductor manufacturing.” 2024 IEEE international reliability physics symposium (IRPS), 1-4. Cited by 12
• S Kais. “Walking with the atoms in a chemical bond: A perspective using quantum phase transition.” Entropy 26 (3), 230. Cited by 1
• V Muruganandam, M Sajjan, S Kais. “Information localization in defective spin-chain.” APS March Meeting Abstracts 2024, OD01. 069.
• M Sajjan, V Singh, S Kais. “Sampling based quantum training of arbitrary spin-graphs.” APS March Meeting Abstracts 2024, N49. 009.
• J Wang, M Kim, S Kais. “Information Bottleneck of Quantum Neural Networks.” NeurIPS 2024 Workshop Machine Learning with new Compute Paradigms. Cited by 2
• MK Saggi, AS Bhatia, S Kais. “Federated quantum machine learning for drug discovery and healthcare.” Annual Reports in Computational Chemistry 20, 269-322. Cited by 17
• K Kumaran, M Sajjan, S Oh, S Kais. “Random projection using random quantum circuits.” Physical Review Research 6 (1), 013010. Cited by 7

2023

• R Selvarajan, M Sajjan, TS Humble, S Kais. “Dimensionality reduction with variational encoders based on subsystem purification.” Mathematics 11 (22), 4678. Cited by 11
• N Lyu, A Miano, I Tsioutsios, RG Cortiñas, K Jung, Y Wang, Z Hu, E Geva, .... “Mapping molecular hamiltonians into hamiltonians of modular cqed processors.” Journal of Chemical Theory and Computation 19 (19), 6564-6576. Cited by 11
• M Sajjan, R Gupta, SS Kale, V Singh, K Kumaran, S Kais. “Physics-Inspired Quantum Simulation of Resonating Valence Bond States─ A Prototypical Template for a Spin-Liquid Ground State.” The Journal of Physical Chemistry A 127 (41), 8751-8764. Cited by 5
• AS Bhatia, S Kais, MA Alam. “Federated quanvolutional neural network: a new paradigm for collaborative quantum learning.” Quantum Science and Technology 8 (4), 045032. Cited by 49
• V Muruganandam, M Sajjan, S Kais. “Foray into the topology of poly‐bi‐[8]‐annulenylene.” Natural Sciences 3 (4), e20230015. Cited by 3
• S Oh, S Kais. “Cutoff phenomenon and entropic uncertainty for random quantum circuits.” Electronic Structure 5 (3), 035004. Cited by 6
• AS Bhatia, MK Saggi, S Kais. “Quantum machine learning predicting ADME-Tox properties in drug discovery.” Journal of Chemical Information and Modeling 63 (21), 6476-6486. Cited by 82
• J Li, X Gao, M Sajjan, JH Su, ZK Li, S Kais. “M {\o} ller-plesset perturbation theory calculations on quantum devices.” arXiv preprint arXiv:2308.01559. Cited by 4
• Z Hu, S Kais. “Dormant entanglement that can be activated or destroyed by the basis choice of measurements on an external system.” arXiv preprint arXiv:2306.05517. Cited by 2
• Y Wang, E Mulvihill, Z Hu, N Lyu, S Shivpuje, Y Liu, MB Soley, E Geva, .... “Simulating open quantum system dynamics on NISQ computers with generalized quantum master equations.” Journal of Chemical Theory and Computation 19 (15), 4851-4862. Cited by 67
• Y Wang, Z Hu, S Kais. “Photonic realization of qudit quantum computing.” Photonic Quantum Technologies: Science and Applications 2, 651-674. Cited by 8
• J Li, BA Jones, S Kais. “Toward perturbation theory methods on a quantum computer.” Science Advances 9 (19), eadg4576. Cited by 22
• Y Wang, E Mulvihill, Z Hu, N Lyu, S Shivpuje, Y Liu, MB Soley, E Geva, .... “Supplementary Information: Simulating Open Quantum System Dynamics on NISQ Computers with Generalized Quantum Master Equations.” .
• SS Iyengar, S Kais. “Analogy between Boltzmann machines and Feynman path integrals.” Journal of Chemical Theory and Computation 19 (9), 2446-2454. Cited by 5
• AZ Kaczmarek, D Szczȩśniak, S Kais. “Measurement-induced nonlocality for observers near a black hole.” Universe 9 (4), 199. Cited by 5
• Z Hu, S Kais. “The unitary dependence theory for characterizing quantum circuits and states.” Communications Physics 6 (1), 68. Cited by 4
• Z Hu, S Kais. “Characterizing quantum circuits with qubit functional configurations.” Scientific Reports 13 (1), 5539. Cited by 8
• R Gupta, R Selvarajan, M Sajjan, RD Levine, S Kais. “Hamiltonian learning from time dynamics using variational algorithms.” The Journal of Physical Chemistry A 127 (14), 3246-3255. Cited by 16
• A Daskin, R Gupta, S Kais. “Dimension reduction and redundancy removal through successive Schmidt decompositions.” Applied Sciences 13 (5), 3172. Cited by 9
• S Oh, S Kais. “Comparison of quantum advantage experiments using random circuit sampling.” Physical Review A 107 (2), 022610. Cited by 5
• M Sajjan, V Singh, R Selvarajan, S Kais. “Imaginary components of out-of-time-order correlator and information scrambling for navigating the learning landscape of a quantum machine learning model.” Physical Review Research 5 (1), 013146. Cited by 52
• Y Zhang, Z Hu, Y Wang, S Kais. “Quantum simulation of the radical pair dynamics of the avian compass.” The Journal of Physical Chemistry Letters 14 (3), 832-837. Cited by 33
• M Alghadeer, R Selvarajan, S Kais, F Alharbi. “Psitrum and Simulation of Decoherence in Quantum Algorithms.” APS March Meeting Abstracts 2023, G00. 296.
• S Oh, S Kais. “Comparison of Random Circuit Sampling on Quantum and Classical Processors.” APS March Meeting Abstracts 2023, LL07. 005.
• M Sajjan, V Singh, S Kais. “Demystifying a generative Quantum Machine Learning model using Information scrambling and Imaginary components of out-of-time correlators..” APS March Meeting Abstracts 2023, K73. 012.
• M Saggi, S Kais. “Using quantum circuits with convolutional neural networks for multi-object detection and classification.” APS march meeting abstracts 2023, D73. 001. Cited by 2
• A Bhatia, S Kais, M Alam. “Handling privacy-sensitive clinical data with federated quantum machine learning.” APS March Meeting Abstracts 2023, T70. 007. Cited by 14
• Y Wang, E Mulvihill, Z Hu, N Lyu, S Shivpuje, Y Liu, M Soley, E Geva, .... “Simulation of open quantum system dynamics based on the generalized quantum master equation on quantum computing devices.” APS March Meeting Abstracts 2023, LL08. 004. Cited by 6

2022

• M Sajjan, H Alaeian, S Kais. “Magnetic phases of spatially modulated spin-1 chains in Rydberg excitons: Classical and quantum simulations.” The Journal of Chemical Physics 157 (22). Cited by 14
• R Gupta, M Sajjan, RD Levine, S Kais. “Variational approach to quantum state tomography based on maximal entropy formalism.” Physical Chemistry Chemical Physics 24 (47), 28870-28877. Cited by 20
• S Oh, S Kais. “Race for Quantum Advantage using Random Circuit Sampling.” arXiv preprint arXiv:2211.13267.
• W Yue, Q Wei, S Kais, B Friedrich, D Herschbach. “Realization of Heisenberg models of spin systems with polar molecules in pendular states.” Physical Chemistry Chemical Physics 24 (41), 25270-25278. Cited by 12
• ZA Wang, BF Xie, F Ming, YT Wang, D Wang, Y Meng, ZH Liu, JS Tang, .... “Generalized multipartite entropic uncertainty relations: theory and experiment.” arXiv preprint arXiv:2207.12693. Cited by 2
• M Alghadeer, E Aldawsari, R Selvarajan, K Alutaibi, S Kais, FH Alharbi. “Psitrum and universal simulation of quantum computers.” 2022 IEEE International Conference on Quantum Computing and Engineering (QCE …. Cited by 11
• S Oh, S Kais. “Statistical analysis on random quantum circuit sampling by Sycamore and Zuchongzhi quantum processors.” Physical Review A 106 (3), 032433. Cited by 7
• S Oh, S Kais. “Statistical Properties of Bit Strings Sampled from Sycamore Random Quantum Circuits.” The Journal of Physical Chemistry Letters 13 (32), 7469-7475. Cited by 6
• M Sajjan, J Li, R Selvarajan, SH Sureshbabu, SS Kale, R Gupta, V Singh, .... “Quantum machine learning for chemistry and physics.” Chemical Society Reviews 51 (15), 6475-6573. Cited by 228
• Z Hu, S Kais. “The wave-particle duality of the qudit quantum space and the quantum wave gates.” arXiv preprint arXiv:2207.05213. Cited by 5
• B Wilson, Y Chen, S Kais, A Kildishev, V Shalaev, A Boltasseva. “Empowering quantum 2.0 devices and approaches with machine learning.” Quantum 2.0, QTu2A. 13. Cited by 7
• B Wilson, E Dickey, V Iyer, S Kais. “A Relative Church-Turing-Deutsch Thesis from Special Relativity and Undecidability.” arXiv preprint arXiv:2206.06419.
• Z Hu, K Head-Marsden, DA Mazziotti, P Narang, S Kais. “A general quantum algorithm for open quantum dynamics demonstrated with the Fenna-Matthews-Olson complex.” Quantum 6, 726. Cited by 100
• B Khalid, SH Sureshbabu, A Banerjee, S Kais. “Finite-size scaling on a digital quantum simulator using quantum restricted Boltzmann machine.” Frontiers in Physics 10, 915863. Cited by 7
• A Vila Verde, P Cremer, S Kais, K Mochizuki, S Roke. “Tribute to Dor Ben-Amotz.” The Journal of Physical Chemistry B 126 (16), 2943-2945.
• KJB Ghosh, S Kais, DR Herschbach. “Geometrical picture of the electron–electron correlation at the large-D limit.” Physical Chemistry Chemical Physics 24 (16), 9298-9307. Cited by 2
• Z Hu, S Kais. “The unitary dependence theory for understanding quantum circuits and states.” arXiv preprint arXiv:2204.02452. Cited by 1
• Z Hu, S Kais. “The quantum condition space.” Advanced Quantum Technologies 5 (4), 2100158. Cited by 7
• S Kais. “Quantum machine-learning algorithm for complex chemical systems.” APS March Meeting Abstracts 2022, B01. 001. Cited by 1
• R Selvarajan, M Sajjan, S Kais. “Variational quantum circuits to prepare low energy symmetry states.” Symmetry 14 (3), 457. Cited by 20
• SE Smart, Z Hu, S Kais, DA Mazziotti. “Relaxation of stationary states on a quantum computer yields a unique spectroscopic fingerprint of the computer’s noise.” Communications Physics 5 (1), 28. Cited by 24
• R Selvarajan, M Sajjan, S Kais. “Variational Quantum Circuits to Prepare Low Energy Symmetry States. Symmetry 2022, 14, 457.” s Note: MDPI stays neutral with regard to jurisdictional claims in published ….

2021

• Z Hu, S Kais. “A quantum encryption design featuring confusion, diffusion, and mode of operation.” Scientific Reports 11 (1), 23774. Cited by 25
• J Li, M Sajjan, SS Kale, S Kais. “Statistical correlation between quantum entanglement and spin–orbit coupling in crossed beam molecular dynamics.” Advanced Quantum Technologies 4 (12), 2100098. Cited by 6
• BA Wilson, ZA Kudyshev, AV Kildishev, S Kais, VM Shalaev, A Boltasseva. “Machine learning framework for quantum sampling of highly constrained, continuous optimization problems.” Applied Physics Reviews 8 (4). Cited by 53
• SS Kale, YP Chen, S Kais. “Constructive quantum interference in photochemical reactions.” Journal of Chemical Theory and Computation 17 (12), 7822-7826. Cited by 9
• M Sajjan, J Li, R Selvarajan, SH Sureshbabu, SS Kale, R Gupta, S Kais. “Quantum computing enhanced machine learning for physico-chemical applications.” arXiv preprint arXiv:2111.00851. Cited by 8
• AJ Moore, Y Wang, Z Hu, S Kais, AM Weiner. “Statistical approach to quantum phase estimation.” New Journal of Physics 23 (11), 113027. Cited by 16
• M Sajjan, SH Sureshbabu, S Kais. “Quantum machine-learning for eigenstate filtration in two-dimensional materials.” Journal of the American Chemical Society 143 (44), 18426-18445. Cited by 62
• R Selvarajan, V Dixit, X Cui, TS Humble, S Kais. “Prime factorization using quantum variational imaginary time evolution.” Scientific reports 11 (1), 20835. Cited by 21
• J Li, S Kais. “Quantum cluster algorithm for data classification.” Materials Theory 5 (1), 6. Cited by 18
• S Oh, S Kais. “Non-Randomness of Google's Quantum Supremacy Benchmark.” arXiv preprint arXiv:2110.06046.
• J Li, S Kais. “A universal quantum circuit design for periodical functions.” New Journal of Physics 23 (10), 103022. Cited by 13
• S Kais, T Humble, K Kowalski, I Tavernelli, P Walther, J Du. “Quantum information and quantum computing for chemical systems.” Frontiers in Physics 9, 753618. Cited by 1
• KJB Ghosh, S Kais, DR Herschbach. “Dimensional interpolation for random walk.” The Journal of Physical Chemistry A 125 (34), 7581-7587. Cited by 2
• R Gupta, RD Levine, S Kais. “Convergence of a reconstructed density matrix to a pure state using the maximal entropy approach.” The Journal of Physical Chemistry A 125 (34), 7588-7595. Cited by 16
• SS Kale, YP Chen, S Kais. “Constructive Quantum Interference in a Photo-Chemical Reaction of Rb Bose Einstein Condensate.” arXiv preprint arXiv:2107.05441. Cited by 1
• V Dixit, R Selvarajan, MA Alam, TS Humble, S Kais. “Training restricted Boltzmann machines with a D-Wave quantum annealer.” Frontiers in Physics 9, 589626. Cited by 73
• SH Sureshbabu, M Sajjan, S Oh, S Kais. “Implementation of quantum machine learning for electronic structure calculations of periodic systems on quantum computing devices.” Journal of Chemical Information and Modeling 61 (6), 2667-2674. Cited by 54
• J Li, Z Hu, S Kais. “Practical quantum encryption protocol with varying encryption configurations.” Physical Review Research 3 (2), 023251. Cited by 11
• S Roy, Z Hu, S Kais, P Bermel. “Enhancement of Photovoltaic Current through Dark States in Donor‐Acceptor Pairs of Tungsten‐Based Transition Metal Di‐Chalcogenides.” Advanced Functional Materials 31 (23), 2100387. Cited by 30
• T Bian, S Kais. “Quantum computing for atomic and molecular resonances.” The Journal of Chemical Physics 154 (19). Cited by 14
• V Dixit, R Selvarajan, T Aldwairi, Y Koshka, MA Novotny, TS Humble, .... “Training a quantum annealing based restricted boltzmann machine on cybersecurity data.” IEEE Transactions on Emerging Topics in Computational Intelligence 6 (3 …. Cited by 68
• BA Wilson, ZA Kudyshev, AV Kildishev, S Kais, VM Shalaev, A Boltasseva. “Metasurface design optimization via D-Wave based sampling.” 2021 Conference on Lasers and Electro-Optics (CLEO), 1-2. Cited by 4
• KJB Ghosh, S Kais, DR Herschbach. “Dimensional interpolation for metallic hydrogen.” Physical Chemistry Chemical Physics 23 (13), 7841-7848. Cited by 9
• BS Rolczynski, SH Yeh, P Navotnaya, LT Lloyd, AR Ginzburg, H Zheng, .... “Time-domain line-shape analysis from 2d spectroscopy to precisely determine Hamiltonian parameters for a photosynthetic complex.” The Journal of Physical Chemistry B 125 (11), 2812-2820. Cited by 7
• R Gupta, R Xia, RD Levine, S Kais. “Maximal entropy approach for quantum state tomography.” PRX Quantum 2 (1), 010318. Cited by 45
• D Szczęśniak, S Kais. “Magnetic flux noise in superconducting qubits and the gap states continuum.” Scientific Reports 11 (1), 1813. Cited by 6
• Z HU, S KAIS. “Classifying quantum circuits with qubit functional configurations.” arXiv preprint arXiv:2110.02390. Cited by 3
• S Kale, S Kais. “Constructive Quantum Interference in a Photo-Chemical Reaction of BEC.” APS March Meeting Abstracts 2021, Y18. 005.
• J Li, S Kais. “Protocol of Quantum Communication Based on Shared Qubits.” APS March Meeting Abstracts 2021, Y31. 011.
• SH Sureshbabu, R Xia, S Kais. “Implementation of quantum machine learning for electronic structure calculations of periodic systems on NISQ devices.” APS March Meeting Abstracts 2021, V32. 010.
• S Oh, S Kais. “Quantum Thermodynamics of Quantum Boltzmann Machines.” APS March Meeting Abstracts 2021, V32. 006.
• R Xia, S Kais. “Qubit coupled cluster singles and doubles variational quantum eigensolver ansatz for electronic structure calculations.” Quantum Science & Technology 6 (1), 015001. Cited by 96

2020

• SS Kale, Y Ding, YP Chen, B Friedrich, S Kais. “Spin-momentum entanglement in a Bose–Einstein condensate.” Physical Chemistry Chemical Physics 22 (44), 25669-25674. Cited by 9
• Y Wang, Z Hu, BC Sanders, S Kais. “Qudits and high-dimensional quantum computing.” Frontiers in Physics 8, 589504. Cited by 807
• Z Hu, S Kais. “Characterization of quantum states based on creation complexity.” Advanced Quantum Technologies 3 (9), 2000043. Cited by 12
• KJB Ghosh, S Kais, DR Herschbach. “Unorthodox dimensional interpolations for He, Li, Be atoms and hydrogen molecule.” Frontiers in Physics 8, 331. Cited by 7
• R Xia, S Kais. “Hybrid quantum-classical neural network for calculating ground state energies of molecules.” Entropy 22 (8), 828. Cited by 59
• V Dixit, R Selvarajan, MA Alam, TS Humble, S Kais. “Training and classification using a restricted boltzmann machine on the d-wave 2000q.” arXiv preprint arXiv:2005.03247. Cited by 22
• M Farhat, AAB Baloch, SN Rashkeev, N Tabet, S Kais, FH Alharbi. “Bifacial Schottky‐Junction Plasmonic‐Based Solar Cell.” Energy Technology 8 (5), 1901280. Cited by 5
• D Szczęśniak, S Kais. “Gap states and valley-spin filtering in transition metal dichalcogenide monolayers.” Physical Review B 101 (11), 115423. Cited by 15
• R Xia, S Kais. “Quantum neural network for generating quantum states.” APS March Meeting 2020.
• T Bian, S Kais. “Hybrid quantum-classical algorithms for generative models.” APS March Meeting 2020.
• Z Hu, R Xia, S Kais. “A quantum algorithm for evolving open quantum dynamics on quantum computing devices.” Scientific reports 10 (1), 3301. Cited by 241
• H Saidaoui, S Kais, S Rashkeev, FH Alharbi. “Direct scheme calculation of the kinetic energy functional derivative using machine learning.” arXiv preprint arXiv:2003.00876. Cited by 1
• J Charles, S Kais, T Kubis. “Introducing open boundary conditions in modeling nonperiodic materials and interfaces: the impact of the periodicity assumption.” ACS Materials Letters 2 (3), 247-253. Cited by 8
• HH Lu, Z Hu, MS Alshaykh, AJ Moore, Y Wang, P Imany, AM Weiner, .... “Quantum phase estimation with time‐frequency qudits in a single photon.” Advanced Quantum Technologies 3 (2), 1900074. Cited by 85

2019

• R Xia, S Kais. “Hybrid quantum-classical neural network for generating quantum states.” arXiv preprint arXiv:1912.06184. Cited by 4
• A Daskin, T Bian, R Xia, S Kais. “Context-aware quantum simulation of a matrix stored in quantum memory: A. Daskin et al..” Quantum Information Processing 18 (12), 357. Cited by 6
• SH Yeh, RD Hoehn, MA Allodi, GS Engel, S Kais. “Elucidation of near-resonance vibronic coherence lifetimes by nonadiabatic electronic-vibrational state character mixing.” Proceedings of the National Academy of Sciences 116 (37), 18263-18268. Cited by 52
• U Peskin, O Alon, M Segev, S Kais. “" Quantum Dynamics and Resonances in Chemistry and Physics''to honor Nimrod Moiseyev on his 70th birthday Foreword.” MOLECULAR PHYSICS 117 (15-16), 1943-1943.
• T Bian, D Murphy, R Xia, A Daskin, S Kais. “Quantum computing methods for electronic states of the water molecule.” Molecular Physics 117 (15-16), 2069-2082. Cited by 58
• J Li, S Kais. “Entanglement classifier in chemical reactions.” Science advances 5 (8), eaax5283. Cited by 33
• F El-Mellouhi, ME Madjet, GR Berdiyorov, ET Bentria, SN Rashkeev, .... “Enhancing the electronic dimensionality of hybrid organic–inorganic frameworks by hydrogen bonded molecular cations.” Materials Horizons 6 (6), 1187-1196. Cited by 8
• S Roy, Z Hu, S Kais, P Bermel. “Tailoring Donor-Acceptor Pairs of Tungsten-based Transition Metal Di-Chalcogenides (TMDCs) for Improved Photovoltaic Current Generation.” 2019 IEEE 46th Photovoltaic Specialists Conference (PVSC), 0772-0776. Cited by 1
• RD Hoehn, JS Francisco, S Kais, A Kachmar. “Role of water on the rotational dynamics of the organic methylammonium cation: A first principles analysis.” SCIENtIfIC REPORTs 9 (1), 668. Cited by 17
• SC Massey, PC Ting, SH Yeh, PD Dahlberg, SH Sohail, MA Allodi, .... “Orientational dynamics of transition dipoles and exciton relaxation in LH2 from ultrafast two-dimensional anisotropy.” The journal of physical chemistry letters 10 (2), 270-277. Cited by 27

2018

• Z Hu, GS Engel, S Kais. “Double-excitation manifold's effect on exciton transfer dynamics and the efficiency of coherent light harvesting.” Physical Chemistry Chemical Physics 20 (47), 30032-30040. Cited by 26
• S Jiang, KA Britt, AJ McCaskey, TS Humble, S Kais. “Quantum annealing for prime factorization.” Scientific reports 8 (1), 17667. Cited by 293
• D Wang, WN Shi, RD Hoehn, F Ming, WY Sun, L Ye, S Kais. “Probing entropic uncertainty relations under a two-atom system coupled with structured bosonic reservoirs: D. Wang et al..” Quantum Information Processing 17 (12), 335. Cited by 40
• A Daskin, S Kais. “A generalized circuit for the Hamiltonian dynamics through the truncated series: A. Daskin, S. Kais.” Quantum Information Processing 17 (12), 328. Cited by 4
• A Daskin, S Kais. “Direct application of the phase estimation algorithm to find the eigenvalues of the hamiltonians.” Chemical Physics 514, 87-94. Cited by 17
• R Xia, S Kais. “Quantum machine learning for electronic structure calculations.” Nature communications 9 (1), 4195. Cited by 236
• Q Wei, S Kais, T Yasuike, D Herschbach. “Pendular alignment and strong chemical binding are induced in helium dimer molecules by intense laser fields.” Proceedings of the National Academy of Sciences 115 (39), E9058-E9066. Cited by 16
• D Wang, WN Shi, RD Hoehn, F Ming, WY Sun, S Kais, L Ye. “Effects of Hawking Radiation on the Entropic Uncertainty in a Schwarzschild Space‐Time.” Annalen der Physik 530 (9), 1800080. Cited by 54
• B Rolczynski, H Zheng, V Singh, P Navotnaya, A Ginzburg, J Caram, .... “Ultrafast spectroscopy of synchronized and correlated excited state motions in the presence of spectral diffusion.” ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 256.
• B Rolczynski, S Yeh, P Navotnaya, L Lloyd, A Ginzburg, H Zheng, .... “Novel spectroscopic probes of excitionic structure and dynamics in photosynthetic systems.” ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 256.
• B Friedrich, D Herschbach, S Kais, B Schmidt. “Molecules enhanced by electromagnetic fields.” SciTech Europa Quarterly, 48-49.
• Z Hu, GS Engel, S Kais. “Connecting bright and dark states through accidental degeneracy caused by lack of symmetry.” The Journal of Chemical Physics 148 (20). Cited by 7
• D Szczęśniak, RD Hoehn, S Kais. “Canonical Schottky barrier heights of transition metal dichalcogenide monolayers in contact with a metal.” Physical Review B 97 (19), 195315. Cited by 17
• M Legesse, H Park, F El Mellouhi, SN Rashkeev, S Kais, FH Alharbi. “Improved photoactivity of pyroxene silicates by cation substitutions.” ChemPhysChem 19 (8), 943-953. Cited by 7
• J Zhong, MA Carignano, S Kais, XC Zeng, JS Francisco, I Gladich. “Tuning the stereoselectivity and solvation selectivity at interfacial and bulk environments by changing solvent polarity: Isomerization of glyoxal in different solvent environments.” Journal of the American Chemical Society 140 (16), 5535-5543. Cited by 29
• R Xia, T Bian, S Kais. “Electronic structure calculations and the Ising Hamiltonian.” The Journal of Physical Chemistry B 122 (13), 3384-3395. Cited by 136
• RD Hoehn, DE Nichols, H Neven, S Kais. “Status of the vibrational theory of olfaction.” Frontiers in Physics 6, 331986. Cited by 53
• S Kais, Z Hu. “Quantum computation using arrays of N polar molecules.” ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 255.
• J Charles, S Kais, T Kubis. “Modeling molecules in an interacting environment.” ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 255.
• M Farhat, S Kais, F Alharbi. “Plasmonically Enhanced Schottky Solar Cell.” Qatar Foundation Annual Research Conference Proceedings 2018 (1).
• S Kais, Z Hu, GS Engel. “Accessing dark states optically through excitationferrying states.” Qatar Foundation Annual Research Conference Proceedings 2018 (1).
• Z Hu, GS Engel, FH Alharbi, S Kais. “Dark states and delocalization: Competing effects of quantum coherence on the efficiency of light harvesting systems.” The Journal of chemical physics 148 (6). Cited by 31
• BS Rolczynski, H Zheng, VP Singh, P Navotnaya, AR Ginzburg, .... “Correlated protein environments drive quantum coherence lifetimes in photosynthetic pigment-protein complexes.” Chem 4 (1), 138-149. Cited by 65
• M Belayneh, H Park, F El-Mellouhi, S Rashkeev, S Kais, F Alharbi. “Designing Photon Absorbing Materials by Cation Substitutions for Photovoltaics.” APS March Meeting Abstracts 2018, P20. 007.
• T Bian, D Murphy, R Xia, A Daskin, S Kais. “Comparison study of quantum computing methods for simulating the Hamiltonian of the water molecule.” arXiv preprint arXiv:1804.05453, 1-17. Cited by 3
• M Belayneh, F El-Mellouhi, T Fisher, S Kais, F Alharbi. “Engineering Graphene Work function by Changing Metal Adatoms and their Concentrations.” APS March Meeting Abstracts 2018, G60. 364.

2017

• M Farhat, S Kais, FH Alharbi. “Effect of time-delayed feedback on the interaction of a dimer system with its environment.” Scientific Reports 7 (1), 15468. Cited by 2
• M Farhat, S Kais, FH Alharbi. “Plasmonically enhanced Schottky photovoltaic devices.” Scientific reports 7 (1), 14253. Cited by 18
• DJ Dean, E Dumitrescu, S Economou, PG Evans, T Humble, S Jesse, .... “Quantum Information Science: Factual Document for the Office of Basic Energy Sciences at the Department of Energy.” USDOE Office of Science (SC)(United States). Cited by 3
• ME Madjet, GR Berdiyorov, F El-Mellouhi, FH Alharbi, AV Akimov, S Kais. “Cation effect on hot carrier cooling in halide perovskite materials.” The journal of physical chemistry letters 8 (18), 4439-4445. Cited by 143
• Y Cao, S Kais. “Efficient optimization of perturbative gadgets.” arXiv preprint arXiv:1709.02705. Cited by 8
• Q Wei, P Wang, S Kais, D Herschbach. “Pursuit of the Kramers-Henneberger atom.” Chemical Physics Letters 683, 240-246. Cited by 33
• S Kais. “Mapping electronic structure Hamiltonian to an Ising type Hamiltonian.” ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 254.
• KR Pichaandi, L Kabalan, S Kais, MM Abu-Omar. “Ring flipping in heterobimetallic Re-Ir complexes and its effect on structural isomerism: Dynamic NMR and DFT study.” Journal of Organometallic Chemistry 843, 62-65. Cited by 3
• F El Mellouhi, FH Alharbi, C Motta, S Rashkeev, S Sanvito, S Kais. “Alloys and Environmental Related Issues.” Theoretical Modeling of Organohalide Perovskites for Photovoltaic …. Cited by 2
• FH Alharbi, S Kais. “Kinetic energy density for orbital‐free density functional calculations by axiomatic approach.” International Journal of Quantum Chemistry 117 (12), e25373. Cited by 16
• RD Hoehn, DE Nichols, JD McCorvy, H Neven, S Kais. “Experimental evaluation of the generalized vibrational theory of G protein-coupled receptor activation.” Proceedings of the National Academy of Sciences 114 (22), 5595-5600. Cited by 32
• F El‐Mellouhi, A Akande, C Motta, SN Rashkeev, G Berdiyorov, .... “Solar Cell Materials by Design: Hybrid Pyroxene Corner‐Sharing VO4 Tetrahedral Chains.” ChemSusChem 10 (9), 1931-1942. Cited by 17
• D Wang, AJ Huang, RD Hoehn, F Ming, WY Sun, JD Shi, L Ye, S Kais. “Entropic uncertainty relations for Markovian and non-Markovian processes under a structured bosonic reservoir.” Scientific reports 7 (1), 1066. Cited by 86
• D Szczesniak, R Hoehn, S Kais. “Energy gap states and tunneling currents in semiconducting graphene.” APS March Meeting Abstracts 2017, T1. 091.
• SH Yeh, GS Engel, S Kais. “The coherence lifetime-borrowing effect in vibronically coupled molecular aggregates under non-perturbative system-environment interactions..” APS March Meeting Abstracts 2017, F25. 005.
• S Oh, S Kais. “Quantum Heat Engines Described by a Master Equation with Pumping Terms.” APS March Meeting Abstracts 2017, H38. 011.
• KR Pichaandi, L Kabalan, H Amini, G Zhang, H Zhu, HI Kenttämaa, .... “Mechanism of Me–Re bond addition to Platinum (II) and dioxygen activation by the resulting Pt–Re bimetallic center.” Inorganic Chemistry 56 (4), 2145-2152. Cited by 12
• M Legesse, F El Mellouhi, ET Bentria, ME Madjet, TS Fisher, S Kais, .... “Reduced work function of graphene by metal adatoms.” Applied Surface Science 394, 98-107. Cited by 59
• C Zhu, S Kais, XC Zeng, JS Francisco, I Gladich. “Interfaces select specific stereochemical conformations: the isomerization of glyoxal at the liquid water interface.” Journal of the American Chemical Society 139 (1), 27-30. Cited by 52
• A Daskin, S Kais. “An ancilla-based quantum simulation framework for non-unitary matrices.” Quantum Information Processing 16 (1), 33. Cited by 23