Alán Aspuru-Guzik

Alán Aspuru-Guzik's AcademicInfluence.com Rankings

Alán Aspuru-Guzik

Chemistry

#1012

World Rank

#1622

Historical Rank

#417

USA Rank

Quantum Chemistry

#20

World Rank

#20

Historical Rank

USA Rank

chemistry Degrees

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Chemistry

Alán Aspuru-Guzik's Degrees

PhD Chemistry University of California, Berkeley
Bachelors Chemistry National Autonomous University of Mexico

Why Is Alán Aspuru-Guzik Influential?

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According to Wikipedia, Alán Aspuru-Guzik is a professor of chemistry, computer science, chemical engineering and materials science at the University of Toronto. His research group, the matter lab, studies quantum chemistry, AI for chemical and materials discovery, quantum computing and self-driving chemical. He is the chief scientific officer and a co-founder of quantum computing startup Zapata Computing and the co-founder of Kebotix a company focused on automated chemical and material discovery.

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Alán Aspuru-Guzik's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Convolutional Networks on Graphs for Learning Molecular Fingerprints (2015) (2677)
A variational eigenvalue solver on a photonic quantum processor (2013) (2382)
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package (2014) (2204)
Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules (2016) (1952)
A metal-free organic–inorganic aqueous flow battery (2014) (1081)
Inverse molecular design using machine learning: Generative models for matter engineering (2018) (946)
Environment-assisted quantum walks in photosynthetic energy transfer. (2008) (930)
Simulated Quantum Computation of Molecular Energies (2005) (909)
Tuning charge transport in solution-sheared organic semiconductors using lattice strain (2011) (883)
The theory of variational hybrid quantum-classical algorithms (2015) (794)
Scalable Quantum Simulation of Molecular Energies (2015) (739)
Photonic quantum simulators (2012) (725)
High electrical conductivity in Ni₃(2,3,6,7,10,11-hexaiminotriphenylene)₂, a semiconducting metal-organic graphene analogue. (2014) (716)
Quantum Chemistry in the Age of Quantum Computing. (2018) (674)
Environment-assisted quantum transport (2008) (664)
Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach. (2016) (613)
Quantum computational chemistry (2018) (612)
Towards quantum chemistry on a quantum computer. (2009) (610)
Deep learning enables rapid identification of potent DDR1 kinase inhibitors (2019) (555)
The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid (2011) (504)
Accelerating the discovery of materials for clean energy in the era of smart automation (2018) (418)
Using coherence to enhance function in chemical and biophysical systems (2017) (414)
Strategies for quantum computing molecular energies using the unitary coupled cluster ansatz (2017) (412)
Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models (2017) (400)
Quantum Chemistry Calculations on a Trapped-Ion Quantum Simulator (2018) (381)
A redox-flow battery with an alloxazine-based organic electrolyte (2016) (357)
Simulation of electronic structure Hamiltonians using quantum computers (2010) (354)
Quantum autoencoders for efficient compression of quantum data (2016) (346)
Observation of topologically protected bound states in photonic quantum walks (2011) (326)
Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems. (2015) (323)
From computational discovery to experimental characterization of a high hole mobility organic crystal (2011) (319)
Discrete single-photon quantum walks with tunable decoherence. (2010) (314)
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models (2018) (311)
Rational design of layered oxide materials for sodium-ion batteries (2020) (310)
Neural Networks for the Prediction of Organic Chemistry Reactions (2016) (299)
Expressibility and Entangling Capability of Parameterized Quantum Circuits for Hybrid Quantum‐Classical Algorithms (2019) (299)
Finding low-energy conformations of lattice protein models by quantum annealing (2012) (288)
Polynomial-time quantum algorithm for the simulation of chemical dynamics (2008) (281)
Self-referencing embedded strings (SELFIES): A 100% robust molecular string representation (2019) (275)
Simulating chemistry using quantum computers. (2010) (257)
Computational design of molecules for an all-quinone redox flow battery (2014) (244)
Alkaline Quinone Flow Battery with Long Lifetime at pH 12 (2018) (238)
QSAR without borders. (2020) (238)
Time-dependent density-functional theory in massively parallel computer architectures: the octopus project (2012) (235)
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package (2021) (234)
Boson sampling for molecular vibronic spectra (2014) (234)
Quantum Simulation of Electronic Structure with Linear Depth and Connectivity. (2017) (234)
Noisy intermediate-scale quantum (NISQ) algorithms (2021) (231)
Role of quantum coherence and environmental fluctuations in chromophoric energy transport. (2009) (230)
Self-driving laboratory for accelerated discovery of thin-film materials (2019) (226)
Reinforced Adversarial Neural Computer for de Novo Molecular Design (2018) (225)
Optimizing distributions over molecular space. An Objective-Reinforced Generative Adversarial Network for Inverse-design Chemistry (ORGANIC) (2017) (212)
Atomistic study of the long-lived quantum coherences in the Fenna-Matthews-Olson complex. (2011) (204)
What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery (2015) (201)
Photonics meets excitonics: natural and artificial molecular aggregates (2013) (187)
Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry – the Harvard Clean Energy Project (2014) (186)
From transistor to trapped-ion computers for quantum chemistry (2013) (183)
Phoenics: A Bayesian Optimizer for Chemistry (2018) (172)
Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics (2011) (168)
Understanding polymorphism in organic semiconductor thin films through nanoconfinement. (2014) (166)
Inverse Design of Solid-State Materials via a Continuous Representation (2019) (166)
Anthraquinone Derivatives in Aqueous Flow Batteries (2016) (161)
Learning from the Harvard Clean Energy Project: The Use of Neural Networks to Accelerate Materials Discovery (2015) (158)
Observation of topologically protected bound states in a one dimensional photonic system (2011) (143)
Next-Generation Experimentation with Self-Driving Laboratories (2019) (143)
Adiabatic Quantum Simulation of Quantum Chemistry (2013) (141)
Alkaline Benzoquinone Aqueous Flow Battery for Large‐Scale Storage of Electrical Energy (2018) (140)
Design Principles and Top Non-Fullerene Acceptor Candidates for Organic Photovoltaics (2017) (138)
On the Chemical Basis of Trotter-Suzuki Errors in Quantum Chemistry Simulation (2014) (135)
qHiPSTER: The Quantum High Performance Software Testing Environment (2016) (131)
Accelerating resolution-of-the-identity second-order Møller-Plesset quantum chemistry calculations with graphical processing units. (2008) (129)
Parallel and Distributed Thompson Sampling for Large-scale Accelerated Exploration of Chemical Space (2017) (128)
Interface chemistry of an amide electrolyte for highly reversible lithium metal batteries (2020) (127)
Non-Markovian quantum jumps in excitonic energy transfer. (2009) (126)
Modified scaled hierarchical equation of motion approach for the study of quantum coherence in photosynthetic complexes. (2010) (123)
On the alternatives for bath correlators and spectral densities from mixed quantum-classical simulations. (2012) (121)
Quantum Neuron: an elementary building block for machine learning on quantum computers (2017) (121)
Revealing High Na-Content P2-Type Layered Oxides as Advanced Sodium-Ion Cathodes (2020) (121)
A quantum–quantum Metropolis algorithm (2010) (118)
Variational Quantum Generators: Generative Adversarial Quantum Machine Learning for Continuous Distributions (2019) (114)
Quantum algorithm for obtaining the energy spectrum of molecular systems. (2008) (113)
The 2019 materials by design roadmap (2018) (111)
Machine-learned potentials for next-generation matter simulations (2021) (111)
Beyond Ternary OPV: High‐Throughput Experimentation and Self‐Driving Laboratories Optimize Multicomponent Systems (2019) (110)
Inverse design of nanoporous crystalline reticular materials with deep generative models (2020) (110)
Separation of Electromagnetic and Chemical Contributions to Surface-Enhanced Raman Spectra on Nanoengineered Plasmonic Substrates (2010) (110)
Extending the Lifetime of Organic Flow Batteries via Redox State Management. (2019) (109)
Improved Fault-Tolerant Quantum Simulation of Condensed-Phase Correlated Electrons via Trotterization (2019) (109)
Quantum Simulation of Helium Hydride Cation in a Solid-State Spin Register. (2014) (109)
Data-Driven Strategies for Accelerated Materials Design (2021) (108)
Faster quantum chemistry simulation on fault-tolerant quantum computers (2012) (107)
Strong coupling between chlorosomes of photosynthetic bacteria and a confined optical cavity mode (2014) (105)
Exponentially more precise quantum simulation of fermions in second quantization (2015) (101)
Machine learning the quantum-chemical properties of metal–organic frameworks for accelerated materials discovery (2020) (101)
Quantum Stochastic Walks: A Generalization of Classical Random Walks and Quantum Walks (2009) (101)
Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units (2010) (101)
Exploiting Locality in Quantum Computation for Quantum Chemistry. (2014) (101)
The Matter Simulation (R)evolution (2018) (99)
Conformation of self-assembled porphyrin dimers in liposome vesicles by phase-modulation 2D fluorescence spectroscopy (2011) (97)
ChemOS: Orchestrating autonomous experimentation (2018) (97)
Bayesian network structure learning using quantum annealing (2014) (95)
Potential of quantum computing for drug discovery (2018) (94)
Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry. (2014) (93)
Scalable High-Performance Algorithm for the Simulation of Exciton Dynamics. Application to the Light-Harvesting Complex II in the Presence of Resonant Vibrational Modes. (2014) (93)
On the chemical bonding effects in the Raman response: benzenethiol adsorbed on silver clusters. (2009) (90)
Hydrogen-bonded diketopyrrolopyrrole (DPP) pigments as organic semiconductors (2014) (90)
Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space (2019) (90)
Low-depth circuit ansatz for preparing correlated fermionic states on a quantum computer (2018) (85)
Construction of model Hamiltonians for adiabatic quantum computation and its application to finding low-energy conformations of lattice protein models (2008) (84)
A study of heuristic guesses for adiabatic quantum computation (2008) (82)
Absence of Quantum Oscillations and Dependence on Site Energies in Electronic Excitation Transfer in the Fenna–Matthews–Olson Trimer (2011) (82)
Quantum simulator of an open quantum system using superconducting qubits: exciton transport in photosynthetic complexes (2011) (81)
Influence of Force Fields and Quantum Chemistry Approach on Spectral Densities of BChl a in Solution and in FMO Proteins. (2015) (81)
Variational Quantum Factoring (2018) (81)
Generative Adversarial Networks for Crystal Structure Prediction (2020) (81)
Atomistic study of energy funneling in the light-harvesting complex of green sulfur bacteria. (2013) (80)
Communication: Exciton-phonon information flow in the energy transfer process of photosynthetic complexes. (2010) (80)
Nanoparticle synthesis assisted by machine learning (2021) (80)
An Alternative Host Material for Long‐Lifespan Blue Organic Light‐Emitting Diodes Using Thermally Activated Delayed Fluorescence (2017) (78)
Effects of odd-even side chain length of alkyl-substituted diphenylbithiophenes on first monolayer thin film packing structure. (2013) (77)
Resource-efficient digital quantum simulation of d-level systems for photonic, vibrational, and spin-s Hamiltonians (2019) (77)
Strongly Coupled Quantum Heat Machines. (2015) (76)
Multiple coherent states for first-principles semiclassical initial value representation molecular dynamics. (2009) (75)
Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis (2019) (73)
The Harvard organic photovoltaic dataset (2016) (73)
Time-dependent density functional theory for open quantum systems with unitary propagation. (2009) (70)
Adiabatic quantum simulators (2010) (70)
ChemOS: An orchestration software to democratize autonomous discovery (2020) (69)
Efficient quantum circuits for diagonal unitaries without ancillas (2013) (69)
Bioinspiration in light harvesting and catalysis (2020) (69)
Theoretical Characterization of the Air-Stable, High-Mobility Dinaphtho[2,3-b:2′3′-f]thieno[3,2-b]-thiophene Organic Semiconductor (2010) (68)
Role of Quantum Coherence in Chromophoric Energy Transport (2008) (65)
Autonomous Molecular Design: Then and Now. (2019) (65)
Mapping the frontiers of quinone stability in aqueous media: implications for organic aqueous redox flow batteries (2019) (64)
First-principles semiclassical initial value representation molecular dynamics. (2007) (64)
Quantum state and process tomography of energy transfer systems via ultrafast spectroscopy (2010) (64)
Memory-Assisted Exciton Diffusion in the Chlorosome Light-Harvesting Antenna of Green Sulfur Bacteria. (2012) (63)
A variational eigenvalue solver on a quantum processor (2018) (62)
Environment-assisted quantum transport in ordered systems (2012) (60)
Exponentially more precise quantum simulation of fermions in the configuration interaction representation (2015) (60)
Preparation of many-body states for quantum simulation. (2008) (59)
Failure of Conventional Density Functionals for the Prediction of Molecular Crystal Polymorphism: A Quantum Monte Carlo Study (2010) (59)
Beyond generative models: superfast traversal, optimization, novelty, exploration and discovery (STONED) algorithm for molecules using SELFIES† (2020) (59)
Digital quantum simulation of the statistical mechanics of a frustrated magnet (2011) (57)
Machine learning exciton dynamics† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c5sc04786b (2015) (57)
QVECTOR: an algorithm for device-tailored quantum error correction (2017) (57)
Quantum algorithm for molecular properties and geometry optimization. (2009) (57)
Local protein solvation drives direct down-conversion in phycobiliprotein PC645 via incoherent vibronic transport (2017) (57)
Machine Learning for Scent: Learning Generalizable Perceptual Representations of Small Molecules (2019) (57)
Molecular Engineering of an Alkaline Naphthoquinone Flow Battery (2019) (57)
Quantum process tomography of excitonic dimers from two-dimensional electronic spectroscopy. I. General theory and application to homodimers. (2011) (56)
A two-qubit photonic quantum processor and its application to solving systems of linear equations (2014) (56)
Disentangling electronic and vibronic coherences in two-dimensional echo spectra. (2013) (55)
Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree–Fock (2017) (55)
Solving Quantum Ground-State Problems with Nuclear Magnetic Resonance (2011) (55)
Compressed Sensing for Multidimensional Spectroscopy Experiments. (2012) (55)
Correction: Corrigendum: Demon-like algorithmic quantum cooling and its realization with quantum optics (2012) (54)
Conformation and electronic population transfer in membrane-supported self-assembled porphyrin dimers by 2D fluorescence spectroscopy. (2012) (54)
Introduction to Quantum Algorithms for Physics and Chemistry (2012) (54)
Data-science driven autonomous process optimization (2020) (54)
Materials Acceleration Platforms: On the way to autonomous experimentation (2020) (54)
Real-Space Density Functional Theory on Graphical Processing Units: Computational Approach and Comparison to Gaussian Basis Set Methods. (2013) (53)
Topologically protected excitons in porphyrin thin films. (2014) (53)
Use machine learning to find energy materials (2017) (53)
Soft pseudopotentials for efficient quantum Monte Carlo calculations: From Be to Ne and Al to Ar (2001) (53)
SELFIES: a robust representation of semantically constrained graphs with an example application in chemistry (2019) (52)
A Bayesian Approach to Calibrating High-Throughput Virtual Screening Results and Application to Organic Photovoltaic Materials (2015) (52)
Simulating chemistry efficiently on fault-tolerant quantum computers (2012) (51)
Quantum Monte Carlo for electronic excitations of free-base porphyrin. (2004) (51)
Machine learning for quantum dynamics: deep learning of excitation energy transfer properties† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc03542j (2017) (50)
Bounding the costs of quantum simulation of many-body physics in real space (2016) (49)
Programmed coherent coupling in a synthetic DNA-based excitonic circuit. (2018) (48)
Ti Substitution Facilitating Oxygen Oxidation in Na2/3Mg1/3Ti1/6Mn1/2O2 Cathode (2019) (48)
Computational Complexity in Electronic Structure (2012) (48)
Introducing a New Potential Figure of Merit for Evaluating Microstructure Stability in Photovoltaic Polymer-Fullerene Blends (2017) (48)
Prediction and Calculation of Crystal Structures: Methods and Applications (2014) (48)
Coherent exciton dynamics in supramolecular light-harvesting nanotubes revealed by ultrafast quantum process tomography. (2013) (47)
qTorch: The quantum tensor contraction handler (2017) (47)
Linear assignment maps for correlated system-environment states (2009) (47)
Quantum computing at the frontiers of biological sciences (2019) (47)
A Bayesian Approach to Predict Solubility Parameters (2018) (46)
Discovery of Calcium‐Metal Alloy Anodes for Reversible Ca‐Ion Batteries (2018) (45)
Thermodynamics of quantum coherence (2013) (44)
Uncertainty of Prebiotic Scenarios: The Case of the Non-Enzymatic Reverse Tricarboxylic Acid Cycle (2015) (43)
Fighting the curse of dimensionality in first-principles semiclassical calculations: non-local reference states for large number of dimensions. (2011) (43)
Temperature-dependent conformations of exciton-coupled Cy3 dimers in double-stranded DNA. (2018) (43)
Application of compressed sensing to the simulation of atomic systems (2012) (42)
Prediction of the derivative discontinuity in density functional theory from an electrostatic description of the exchange and correlation potential. (2011) (42)
A witness for coherent electronic vs vibronic-only oscillations in ultrafast spectroscopy. (2012) (41)
Resource efficient gadgets for compiling adiabatic quantum optimization problems (2013) (40)
Materials Acceleration Platform: Accelerating Advanced Energy Materials Discovery by Integrating High-Throughput Methods and Artificial Intelligence. (2018) (40)
Gryffin: An algorithm for Bayesian optimization of categorical variables informed by expert knowledge (2020) (40)
Proposal for Microwave Boson Sampling. (2015) (40)
Reproducing Deep Tunneling Splittings, Resonances, and Quantum Frequencies in Vibrational Spectra From a Handful of Direct Ab Initio Semiclassical Trajectories. (2013) (40)
Theoretical characterization of excitation energy transfer in chlorosome light-harvesting antennae from green sulfur bacteria (2013) (40)
Relaxation and dephasing in open quantum systems time-dependent density functional theory: Properties of exact functionals from an exactly-solvable model system (2010) (39)
Programmed coherent coupling in a synthetic DNA-based excitonic circuit. (2018) (39)
Multipartite quantum entanglement evolution in photosynthetic complexes. (2012) (39)
Nonradiative Lifetimes in Intermediate Band Materials - Absence of Lifetime Recovery (2011) (39)
TEQUILA: a platform for rapid development of quantum algorithms (2020) (38)
Machine learning dihydrogen activation in the chemical space surrounding Vaska's complex (2020) (38)
UV-Vis spectrophotometry of quinone flow battery electrolyte for in situ monitoring and improved electrochemical modeling of potential and quinhydrone formation. (2017) (38)
A quantum computing view on unitary coupled cluster theory. (2021) (38)
Olympus: a benchmarking framework for noisy optimization and experiment planning (2020) (38)
Time-dependent current-density functional theory for generalized open quantum systems. (2009) (38)
Designing and understanding light-harvesting devices with machine learning (2020) (37)
Neural Message Passing on High Order Paths (2020) (37)
Anomalously Rapid Tunneling: Charge Transport across Self-Assembled Monolayers of Oligo(ethylene glycol). (2017) (37)
Quantum Nonlinear Optics with Polar J-Aggregates in Microcavities. (2014) (37)
Charge Tunneling along Short Oligoglycine Chains. (2015) (37)
Machine learning directed drug formulation development. (2021) (37)
Use machine learning to find energy materials. (2017) (37)
Single-Atom Heat Machines Enabled by Energy Quantization. (2017) (36)
Chimera: Enabling Hierarchy Based Multi-Objective Optimization for Self-Driving Laboratories (2018) (36)
Tunneling across SAMs Containing Oligophenyl Groups (2016) (36)
Quantum Chemical Approach to Estimating the Thermodynamics of Metabolic Reactions (2014) (36)
A Mixed Quantum Chemistry/Machine Learning Approach for the Fast and Accurate Prediction of Biochemical Redox Potentials and Its Large-Scale Application to 315 000 Redox Reactions (2019) (36)
Experimental High-Dimensional Greenberger-Horne-Zeilinger Entanglement with Superconducting Transmon Qutrits (2021) (35)
Reducing Qubit Requirements while Maintaining Numerical Precision for the Variational Quantum Eigensolver: A Basis-Set-Free Approach. (2020) (35)
A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis (2021) (35)
Engineering directed excitonic energy transfer (2010) (35)
Layer-by-Layer Assembled Films of Perylene Diimide- and Squaraine-Containing Metal-Organic Framework-like Materials: Solar Energy Capture and Directional Energy Transfer. (2016) (34)
Chimera: enabling hierarchy based multi-objective optimization for self-driving laboratories† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c8sc02239a (2018) (34)
Precise Control of Thermal and Redox Properties of Organic Hole-Transport Materials. (2018) (33)
On scientific understanding with artificial intelligence (2022) (33)
First principles semiclassical calculations of vibrational eigenfunctions. (2011) (33)
Chiral Sugars Drive Enantioenrichment in Prebiotic Amino Acid Synthesis (2017) (33)
A feasible approach for automatically differentiable unitary coupled-cluster on quantum computers† (2020) (32)
Photochemical Control of Exciton Superradiance in Light-Harvesting Nanotubes. (2018) (31)
Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions (2015) (31)
Closed-loop discovery platform integration is needed for artificial intelligence to make an impact in drug discovery (2018) (31)
Assigning confidence to molecular property prediction (2021) (30)
Examination of pigments on Thai manuscripts: the first identification of copper citrate (2008) (30)
Fast delocalization leads to robust long-range excitonic transfer in a large quantum chlorosome model. (2015) (29)
Measurement of the Absolute Raman Cross Section of the Optical Phonon in Silicon (2011) (29)
Self‐Driving Platform for Metal Nanoparticle Synthesis: Combining Microfluidics and Machine Learning (2021) (29)
Construction of Energy Functions for Lattice Heteropolymer Models: A Case Study in Constraint Satisfaction Programming and Adiabatic Quantum Optimization (2012) (29)
Efficiency of energy funneling in the photosystem II supercomplex of higher plants† †Electronic supplementary information (ESI) available: The ESI contains the parameters for the used spectral densities and details the convergence of HEOM. See DOI: 10.1039/c5sc04296h (2015) (29)
Polaritons in Living Systems: Modifying Energy Landscapes in Photosynthetic Organisms Using a Photonic Structure (2017) (28)
Language models can learn complex molecular distributions (2021) (28)
Zori 1.0: A parallel quantum Monte Carlo electronic structure package (2005) (28)
Error Sensitivity to Environmental Noise in Quantum Circuits for Chemical State Preparation. (2016) (28)
Positivity in the presence of initial system-environment correlation (2012) (28)
Interface Molecular Engineering for Laminated Monolithic Perovskite/Silicon Tandem Solar Cells with 80.4% Fill Factor (2019) (28)
Parallel tempered genetic algorithm guided by deep neural networks for inverse molecular design (2021) (27)
A Nanophotonic Structure Containing Living Photosynthetic Bacteria. (2017) (27)
Coherent Dynamics of Mixed Frenkel and Charge-Transfer Excitons in Dinaphtho[2,3-b:2'3'-f]thieno[3,2-b]-thiophene Thin Films: The Importance of Hole Delocalization. (2016) (27)
Mutual information-assisted adaptive variational quantum eigensolver (2020) (27)
A Study of the Degree of Fluorination in Regioregular Poly(3-hexylthiophene) (2017) (27)
Mechanistic Regimes of Vibronic Transport in a Heterodimer and the Design Principle of Incoherent Vibronic Transport in Phycobiliproteins. (2018) (27)
Meta-Variational Quantum Eigensolver: Learning Energy Profiles of Parameterized Hamiltonians for Quantum Simulation (2020) (27)
Ultrafast Spectroscopy: Quantum information and wavepackets (2014) (26)
Simulation of Classical Thermal States on a Quantum Computer: A Transfer Matrix Approach (2010) (26)
Probing Biological Light-Harvesting Phenomena by Optical Cavities (2011) (26)
Sufficient and necessary condition for zero quantum entropy rates under any coupling to the environment. (2010) (26)
Unification of witnessing initial system-environment correlations and witnessing non-Markovianity (2012) (26)
Computer Vision for Recognition of Materials and Vessels in Chemistry Lab Settings and the Vector-LabPics Data Set (2020) (25)
Diffusion Monte Carlo Study of Para-Diiodobenzene Polymorphism Revisited. (2015) (25)
In Situ Electron Microscopy Investigation of Sodiation of Titanium Disulfide Nanoflakes. (2019) (25)
Predicting Feasible Organic Reaction Pathways Using Heuristically Aided Quantum Chemistry. (2019) (25)
Prediction and theoretical characterization of p-type organic semiconductor crystals for field-effect transistor applications. (2014) (25)
Simplified Sum-Over-States Approach for Predicting Resonance Raman Spectra. Application to Nucleic Acid Bases. (2011) (25)
Feynman’s clock, a new variational principle, and parallel-in-time quantum dynamics (2013) (25)
Natural Evolutionary Strategies for Variational Quantum Computation (2020) (25)
Organic molecules with inverted gaps between first excited singlet and triplet states and appreciable fluorescence rates (2020) (24)
Faster than classical quantum algorithm for dense formulas of exact satisfiability and occupation problems (2015) (23)
Quantum Monte Carlo methods for the solution of the Schrödinger equation for molecular systems (2002) (23)
Temperature-dependent conformations of a membrane supported zinc porphyrin tweezer by 2D fluorescence spectroscopy. (2013) (23)
SELFIES and the future of molecular string representations (2022) (23)
Optical Absorption and Emission Properties of End-capped Oligothienoacenes: A Joint Theoretical and Experimental Study (2010) (23)
Effect of Molecular Structure of Quinones and Carbon Electrode Surfaces on the Interfacial Electron Transfer Process (2020) (22)
Scientific intuition inspired by machine learning-generated hypotheses (2020) (22)
Emulation of complex open quantum systems using superconducting qubits (2017) (22)
A machine learning workflow for molecular analysis: application to melting points (2020) (22)
A mixed quantum chemistry/machine learning approach for the fast and accurate prediction of biochemical redox potentials and its large-scale application to 315,000 redox reactions (2018) (22)
Time-dependent density functional theory of open quantum systems in the linear-response regime. (2010) (21)
Quantum chemistry reveals thermodynamic principles of redox biochemistry (2018) (21)
Navigating through the Maze of Homogeneous Catalyst Design with Machine Learning (2020) (21)
Efficient photon triplet generation in integrated nanophotonic waveguides. (2016) (21)
Renewables need a grand-challenge strategy (2016) (21)
Conceptual Understanding through Efficient Automated Design of Quantum Optical Experiments (2020) (21)
Temperature and carbon assimilation regulate the chlorosome biogenesis in green sulfur bacteria. (2013) (20)
Linear-algebraic bath transformation for simulating complex open quantum systems (2014) (20)
Automated design of superconducting circuits and its application to 4-local couplers (2021) (20)
Deep Molecular Dreaming: Inverse machine learning for de-novo molecular design and interpretability with surjective representations (2020) (20)
MultiDK: A Multiple Descriptor Multiple Kernel Approach for Molecular Discovery and Its Application to Organic Flow Battery Electrolytes (2017) (20)
Exploring Electronic Structure and Order in Polymers via Single-Particle Microresonator Spectroscopy. (2018) (20)
Compact wavefunctions from compressed imaginary time evolution (2014) (20)
Graph Deconvolutional Generation (2020) (20)
A sparse algorithm for the evaluation of the local energy in quantum Monte Carlo (2005) (20)
On thermodynamic inconsistencies in several photosynthetic and solar cell models and how to ﬁ x them (2017) (19)
Quantum computer-aided design: digital quantum simulation of quantum processors (2020) (19)
Flow Batteries: Alkaline Benzoquinone Aqueous Flow Battery for Large‐Scale Storage of Electrical Energy (Adv. Energy Mater. 8/2018) (2018) (19)
An artificial spiking quantum neuron (2019) (19)
Excitonics: A Set of Gates for Molecular Exciton Processing and Signaling. (2018) (19)
Mapping Forbidden Emission to Structure in Self-Assembled Organic Nanoparticles. (2018) (19)
Förster coupling in nanoparticle excitonic circuits. (2010) (18)
Frank-van der Merwe Growth in Bilayer Graphene (2020) (18)
Measurement of the absolute Raman cross section of the optical phonons in type Ia natural diamond (2012) (18)
Noise Robustness and Experimental Demonstration of a Quantum Generative Adversarial Network for Continuous Distributions (2020) (18)
The cyclopropane ring as a reporter of radical leaving-group reactivity for Ni-catalyzed C(sp3)-O arylation. (2020) (17)
When robotics met fluidics. (2020) (17)
Gryffin: An algorithm for Bayesian optimization for categorical variables informed by physical intuition with applications to chemistry (2020) (17)
Adiabatic quantum optimization in the presence of discrete noise: Reducing the problem dimensionality (2014) (17)
High-Voltage-Assisted Mechanical Stabilization of Single-Molecule Junctions. (2017) (16)
Modeling Coherent Anti-Stokes Raman Scattering with Time-Dependent Density Functional Theory: Vacuum and Surface Enhancement (2011) (16)
Discovery of blue singlet exciton fission molecules via a high-throughput virtual screening and experimental approach. (2019) (16)
Quantum Computing Without Wavefunctions: Time-Dependent Density Functional Theory for Universal Quantum Computation (2011) (16)
Generalized Kasha’s Model: T-Dependent Spectroscopy Reveals Short-Range Structures of 2D Excitonic Systems (2019) (16)
Clock quantum Monte Carlo technique: An imaginary-time method for real-time quantum dynamics (2014) (16)
Autonomous Chemical Experiments: Challenges and Perspectives on Establishing a Self-Driving Lab. (2022) (16)
Confined organization of fullerene units along high polymer chains (2013) (15)
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Editorial advisory board (2020) (0)
Bromine-free quinone flow battery chemistries (2015) (0)
Feynman's clock, a new variational principle, and quantum time-orbitals (2013) (0)

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