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List of works by Alán Aspuru-Guzik

<i>Neither Physics nor Chemistry: A History of Quantum Chemistry</i>

scientific article published in 2012

A Bayesian Approach to Predict Solubility Parameters

A Bayesian Approach to Predict Solubility Parameters

A Bayesian approach to calibrating high-throughput virtual screening results and application to organic photovoltaic materials

A Diversified Machine Learning Strategy for Predicting and Understanding Molecular Melting Points

scientific article published on 30 September 2019

A Diversified Machine Learning Strategy for Predicting and Understanding Molecular Melting Points

scholarly article published 30 September 2019

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

scientific article published on 07 June 2019

A Molecular Computing Approach to Solving Optimization Problems via Programmable Microdroplet Arrays

scientific article published on 12 November 2019

A Nanophotonic Structure Containing Living Photosynthetic Bacteria

scientific article

A Study of the Degree of Fluorination in Regioregular Poly(3-hexylthiophene)

A correlated-polaron electronic propagator: open electronic dynamics beyond the Born-Oppenheimer approximation.

scientific article published in December 2012

A machine learning workflow for molecular analysis: application to melting points

scientific article published on 23 June 2020

A metal-free organic-inorganic aqueous flow battery

scientific article

A quantum-quantum Metropolis algorithm

scientific article published on 3 January 2012

A sparse algorithm for the evaluation of the local energy in quantum Monte Carlo

scientific article published in May 2005

A stochastic reorganizational bath model for electronic energy transfer ⬇️

scientific article published in June 2014

A study of heuristic guesses for adiabatic quantum computation

article

A thermodynamic atlas of carbon redox chemical space

scientific article published on 21 December 2020

A two-qubit photonic quantum processor and its application to solving systems of linear equations

scientific article

A variational eigenvalue solver on a photonic quantum processor

scientific article

A witness for coherent electronic vs vibronic-only oscillations in ultrafast spectroscopy

scientific article published in June 2012

Absence of Quantum Oscillations and Dependence on Site Energies in Electronic Excitation Transfer in the Fenna–Matthews–Olson Trimer

article published in 2011

Absence of Selection for Quantum Coherence in the Fenna-Matthews-Olson Complex: A Combined Evolutionary and Excitonic Study

scientific article published on 30 August 2017

Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics

Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units

scientific article published in July 2010

Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units and a Mixed Precision Matrix Multiplication Library

scientific article published in January 2010

Accelerating discovery in organic redox flow batteries

scientific article published on 22 February 2024

Accelerating resolution-of-the-identity second-order Møller-Plesset quantum chemistry calculations with graphical processing units

scientific article published on 30 January 2008

Accelerating the discovery of materials for clean energy in the era of smart automation

scholarly article published on 26 April 2018

Adiabatic quantum simulation of quantum chemistry

scientific article

Adiabatic quantum simulators

article published in 2011

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

article

Alkaline Benzoquinone Aqueous Flow Battery for Large-Scale Storage of Electrical Energy

Alkaline Quinone Flow Battery with Long Lifetime at pH 12

scholarly article

Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties

scientific article published on 3 June 2024

An Alternative Host Material for Long-Lifespan Blue Organic Light-Emitting Diodes Using Thermally Activated Delayed Fluorescence

scientific article published on 23 March 2017

Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions. ⬇️

scientific article published on 27 October 2015

Anion Stabilization in Electrostatic Environments

scientific article published on 7 March 2011

Anomalously Rapid Tunneling: Charge Transport across Self-Assembled Monolayers of Oligo(ethylene glycol).

scientific article

Application of compressed sensing to the simulation of atomic systems ⬇️

scientific article published on August 13, 2012

Atomistic study of energy funneling in the light-harvesting complex of green sulfur bacteria

scientific article published on 23 January 2014

Atomistic study of the long-lived quantum coherences in the Fenna-Matthews-Olson complex

scientific article published on 7 February 2012

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules.

scientific article published on 12 January 2018

Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree-Fock.

scientific article

Autonomous Chemical Experiments: Challenges and Perspectives on Establishing a Self-Driving Lab

Autonomous Chemical Experiments: Challenges and Perspectives on Establishing a Self-Driving Lab

scientific article published on 10 August 2022

Autonomous Molecular Design: Then and Now

scientific article published on 25 March 2019

Benchmarking compressed sensing, super-resolution, and filter diagonalization

scientific article published on 15 April 2016

Beyond Ternary OPV: High-Throughput Experimentation and Self-Driving Laboratories Optimize Multicomponent Systems

scientific article published on 12 February 2020

Boosting quantum amplitude exponentially in variational quantum algorithms

scientific article published on 10 October 2023

Boramidine: a Versatile Structural Motif for the Design of Fluorescent Heterocycles

scientific article published on 30 June 2020

Boson sampling for molecular vibronic spectra ⬇️

article published in 2015

Can Mixed-Metal Surfaces Provide an Additional Enhancement to SERS?

scientific article published on 11 July 2012

Characterization and quantification of the role of coherence in ultrafast quantum biological experiments using quantum master equations, atomistic simulations, and quantum process tomography

Charge Tunneling along Short Oligoglycine Chains

scientific article published on 9 October 2015

Charge Tunneling along Short Oligoglycine Chains

Charting a course for chemistry

scientific article published on 01 April 2019

ChemOS: An Orchestration Software to Democratize Autonomous Discovery

ChemOS: An Orchestration Software to Democratize Autonomous Discovery

ChemOS: An orchestration software to democratize autonomous discovery

scientific article published on 16 April 2020

ChemOS: Orchestrating autonomous experimentation

scientific article published on 01 June 2018

Chimera: Enabling Hierarchy Based Multi-Objective Optimization for Self-Driving Laboratories

scientific article published in 2018

Chimera: enabling hierarchy based multi-objective optimization for self-driving laboratories

scientific article published on 28 August 2018

Chiral Sugars Drive Enantioenrichment in Prebiotic Amino Acid Synthesis

scientific article published on 21 March 2017

Chromatic acclimation and population dynamics of green sulfur bacteria grown with spectrally tailored light

scientific article

Closed-loop optimization of general reaction conditions for heteroaryl Suzuki-Miyaura coupling

scientific article published on 28 October 2022

Closed-loop transfer enables artificial intelligence to yield chemical knowledge

scientific article published in 2024

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

scientific article published on 24 March 2016

Coherent exciton dynamics in supramolecular light-harvesting nanotubes revealed by ultrafast quantum process tomography

scientific article published on 22 April 2014

Communication: Exciton-phonon information flow in the energy transfer process of photosynthetic complexes

scientific article published in March 2011

Compact wavefunctions from compressed imaginary time evolution ⬇️

scholarly article in RSC Advances, vol. 5 no. 124, 2015

Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry.

scientific article published in March 2014

Compressed Sensing for Multidimensional Spectroscopy Experiments

scientific article published on 11 September 2012

Compressed Sensing for the Fast Computation of Matrices: Application to Molecular Vibrations

scientific article published on 23 March 2015

Computational complexity in electronic structure

scientific article published on 22 November 2012

Computational design of molecules for an all-quinone redox flow battery.

scientific article

Computer Vision for Recognition of Materials and Vessels in Chemistry Lab Settings and the Vector-LabPics Data Set

scientific article published on 10 September 2020

Computer Vision for Recognition of Materials and Vessels in Chemistry Lab Settings and the Vector-LabPics Dataset

scholarly article published 20 April 2020

Confined organization of fullerene units along high polymer chains

Conformation and electronic population transfer in membrane-supported self-assembled porphyrin dimers by 2D fluorescence spectroscopy

scientific article published on 28 August 2012

Conformation of self-assembled porphyrin dimers in liposome vesicles by phase-modulation 2D fluorescence spectroscopy.

scientific article

Construction of model Hamiltonians for adiabatic quantum computation and its application to finding low-energy conformations of lattice protein models

Construction of the Fock Matrix on a Grid-Based Molecular Orbital Basis Using GPGPUs

scientific article published on 01 May 2015

Convolutional Networks on Graphs for Learning Molecular Fingerprints ⬇️

scientific article published in January 2015

Correction: QSAR without borders

scientific article published on 22 May 2020

Corrigendum: Chromatic acclimation and population dynamics of green sulfur bacteria grown with spectrally tailored light

scientific article published on 13 July 2015

Crystal structure. Preface

scientific article published in January 2014

DELFI: a computer oracle for recommending density functionals for excited states calculations

scientific article published in January 2024

Data-science driven autonomous process optimization

scientific article published on 2 November 2020

Data-science driven autonomous process optimization

scholarly article published 3 November 2020

Data-science driven autonomous process optimization

scientific article published on 3 November 2020

Deep learning enables rapid identification of potent DDR1 kinase inhibitors

scientific article published on 02 September 2019

Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach.

scientific article published on 8 August 2016

Design of quantum optical experiments with logic artificial intelligence

scientific article published on 13 October 2022

Design rules for high mobility xanthene-based hole transport materials

scientific article published on 25 July 2019

Designing and understanding light-harvesting devices with machine learning

scientific article published on 11 September 2020

Diffusion Monte Carlo Study of Para-Diiodobenzene Polymorphism Revisited

scientific article published on 2 March 2015

Digital quantum simulation of the statistical mechanics of a frustrated magnet

scientific article published on 6 June 2012

Direct estimation of single- and two-qubit Hamiltonians and relaxation rates

Discovery of Calcium-Metal Alloy Anodes for Reversible Ca-Ion Batteries

scientific article

Discovery of blue singlet exciton fission molecules via a high-throughput virtual screening and experimental approach

scientific article published on 01 September 2019

Discrete Single-Photon Quantum Walks with Tunable Decoherence

scientific article published in Physical Review Letters

Disentanglement of excited-state dynamics with implications for FRET measurements: two-dimensional electronic spectroscopy of a BODIPY-functionalized cavitand.

scientific article published on 15 March 2018

Disentangling electronic and vibronic coherences in two-dimensional echo spectra

scientific article published on 2 August 2013

Effect of Molecular Structure of Quinones and Carbon Electrode Surfaces on the Interfacial Electron Transfer Process

scientific article published on 28 January 2020

Effects of odd-even side chain length of alkyl-substituted diphenylbithiophenes on first monolayer thin film packing structure

scientific article published on 22 July 2013

Efficiency of energy funneling in the photosystem II supercomplex of higher plants

article

Efficient photon triplet generation in integrated nanophotonic waveguides

scientific article published in May 2016

Electromagnetic study of the chlorosome antenna complex of Chlorobium tepidum

scientific article published on 2 April 2014

Electronic structure calculations in arbitrary electrostatic environments

scientific article

Electronic transition moments of 6-methyl isoxanthopterin--a fluorescent analogue of the nucleic acid base guanine

scientific article published on 26 November 2012

Emulation of complex open quantum systems using superconducting qubits

scholarly article by Sarah Mostame et al published 28 December 2016 in Quantum Information Processing

Engineering directed excitonic energy transfer

Environment-assisted quantum transport

Environment-assisted quantum transport in ordered systems

Environment-assisted quantum walks in photosynthetic energy transfer

scholarly article by Masoud Mohseni et al published 7 November 2008 in Journal of Chemical Physics

Equivalence between spin Hamiltonians and boson sampling

Erratum: A two-qubit photonic quantum processor and its application to solving systems of linear equations

scientific article published on 12 May 2017

Erratum: Corrigendum: Strong coupling between chlorosomes of photosynthetic bacteria and a confined optical cavity mode

scientific article published in Nature Communications

Erratum: Solving Quantum Ground-State Problems with Nuclear Magnetic Resonance

scholarly article published in Scientific Reports

Error Sensitivity to Environmental Noise in Quantum Circuits for Chemical State Preparation

scientific article

Examination of pigments on Thai manuscripts: the first identification of copper citrate

article by Katherine Eremin et al published August 2008 in Journal of Raman Spectroscopy

Exciton coherence lifetimes from electronic structure.

scientific article published on March 2012

Exciton transport in thin-film cyanine dye J-aggregates

scientific article published on 01 July 2012

Excitonics: A Set of Gates for Molecular Exciton Processing and Signaling

scientific article published on 26 June 2018

Excitonics: A universal set of binary gates for molecular exciton processing and signaling

scientific article published in 2017

Exploiting Locality in Quantum Computation for Quantum Chemistry ⬇️

scientific article

Exploring Electronic Structure and Order in Polymers via Single-Particle Microresonator Spectroscopy

scientific article published on 29 January 2018

Exploring the Advantages of Quantum Generative Adversarial Networks in Generative Chemistry

scientific article published on 12 May 2023

Exponentially more precise quantum simulation of fermions in second quantization ⬇️

article by Ryan Babbush et al published 24 March 2016 in New Journal of Physics

Exponentially more precise quantum simulation of fermions in the configuration interaction representation

Expressibility and Entangling Capability of Parameterized Quantum Circuits for Hybrid Quantum‐Classical Algorithms

scientific article published on 14 October 2019

Extending the Lifetime of Organic Flow Batteries via Redox State Management

scientific article published on 26 April 2019

Failure of Conventional Density Functionals for the Prediction of Molecular Crystal Polymorphism: A Quantum Monte Carlo Study

Fast and Extensive Intercalation Chemistry in Wadsley-Roth Phase Based High-Capacity Electrodes

scientific article published on 23 April 2020

Fast and Extensive Intercalation Chemistry in Wadsley-Roth Phase Based High-Capacity Electrodes

Fast delocalization leads to robust long-range excitonic transfer in a large quantum chlorosome model

scientific article published on 26 February 2015

Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks

scientific article published in May 2023

Faster quantum chemistry simulation on fault-tolerant quantum computers

scholarly article by N Cody Jones et al published 27 November 2012 in New Journal of Physics

Feynman's clock, a new variational principle, and parallel-in-time quantum dynamics

scientific article published on 23 September 2013

Fighting the curse of dimensionality in first-principles semiclassical calculations: Non-local reference states for large number of dimensions ⬇️

scientific article published on December 7, 2011

Finding low-energy conformations of lattice protein models by quantum annealing

scientific article published on 13 August 2012

First principles semiclassical calculations of vibrational eigenfunctions

scientific article published on 01 June 2011

First-principles semiclassical initial value representation molecular dynamics

scientific article published on 26 March 2009

Force-field functor theory: classical force-fields which reproduce equilibrium quantum distributions

scientific article

From Absorption Spectra to Charge Transfer in Nanoaggregates of Oligomers with Machine Learning

scientific article published on 27 April 2020

From computational discovery to experimental characterization of a high hole mobility organic crystal

scientific article

From computational screening to the synthesis of a promising OER catalyst

From transistor to trapped-ion computers for quantum chemistry

scientific article published on 07 January 2014

Förster Coupling in Nanoparticle Excitonic Circuits

scientific article published on 01 August 2010

G ryffin : An algorithm for Bayesian optimization of categorical variables informed by expert knowledge

scholarly article

Generative Adversarial Networks for Crystal Structure Prediction

scientific article published on 10 July 2020

Graphene Oxide: Comparisons between Experimental and Computational Simulation of HR-TEM Images

Harnessing the power of ab initio calculations, distributed computing andmachine learning to efficiently locate extreme molecules for use in carbon-based solar cells. Final Technical Report

scientific article published on 12 September 2019

High electrical conductivity in Ni₃(2,3,6,7,10,11-hexaiminotriphenylene)₂, a semiconducting metal-organic graphene analogue

scientific article

High-Voltage-Assisted Mechanical Stabilization of Single-Molecule Junctions

scientific article published on 16 July 2018

How machine learning can assist the interpretation of molecular dynamics simulations and conceptual understanding of chemistry

scientific article published on 21 December 2018

Hydrogen-bonded diketopyrrolopyrrole (DPP) pigments as organic semiconductors

scientific article published on December 2014

Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis

scientific article published on 13 September 2019

In Situ Electron Microscopy Investigation of Sodiation of Titanium Disulfide Nanoflakes

scientific article published on 12 August 2019

Influence of Force Fields and Quantum Chemistry Approach on Spectral Densities of BChl a in Solution and in FMO Proteins

scientific article published on 23 July 2015

Interface Molecular Engineering for Laminated Monolithic Perovskite/Silicon Tandem Solar Cells with 80.4% Fill Factor

scientific article published on 7 August 2019

Interface chemistry of an amide electrolyte for highly reversible lithium metal batteries

scientific article published on 21 August 2020

Introducing a New Potential Figure of Merit for Evaluating Microstructure Stability in Photovoltaic Polymer-Fullerene Blends

scientific article published on 15 August 2017

Introduction to the William A. Lester, Jr., Festschrift

article

Inverse Design of Solid-State Materials via a Continuous Representation ⬇️

scholarly article

Inverse molecular design using machine learning: Generative models for matter engineering

scholarly article by Benjamin Sanchez-Lengeling et al published 27 July 2018 in Science

Layer-by-Layer Assembled Films of Perylene Diimide- and Squaraine-Containing Metal-Organic Framework-like Materials: Solar Energy Capture and Directional Energy Transfer

scientific article published on 12 September 2016

Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry – the Harvard Clean Energy Project

scientific article published in 2014

Learning More, with Less

scientific article published on 18 April 2017

Linear assignment maps for correlated system-environment states

Linear-algebraic bath transformation for simulating complex open quantum systems ⬇️

scholarly article by Joonsuk Huh et al published 2 December 2014 in New Journal of Physics

Local protein solvation drives direct down-conversion in phycobiliprotein PC645 via incoherent vibronic transport.

scientific article published on 27 March 2018

Low-depth circuit ansatz for preparing correlated fermionic states on a quantum computer

scientific article published on 2 September 2019

Machine Learning Reactivity in the Chemical Space Surrounding Vaska's Complex

scientific article published on 27 November 2019

Machine Learning Reactivity in the Chemical Space Surrounding Vaska's Complex

scholarly article published 27 November 2019

Machine learning dihydrogen activation in the chemical space surrounding Vaska's complex

scientific article published on 07 April 2020

Machine learning exciton dynamics ⬇️

scientific article published on 01 April 2016

Machine learning for a sustainable energy future

scientific article published on 18 October 2022

Machine learning for quantum dynamics: deep learning of excitation energy transfer properties

scientific article published on 23 October 2017

Machine learning models to accelerate the design of polymeric long-acting injectables

scientific article published on 10 January 2023

Machine learning the quantum-chemical properties of metal–organic frameworks for accelerated materials discovery

scholarly article by Andrew S. Rosen et al published May 2021 in Matter

Mapping Forbidden Emission to Structure in Self-Assembled Organic Nanoparticles

scientific article published on 08 November 2018

Mapping the frontiers of quinone stability in aqueous media: implications for organic aqueous redox flow batteries

Measurement of the absolute Raman cross section of the optical phonon in silicon

Measurement of the absolute Raman cross section of the optical phonons in type Ia natural diamond

Measurement of the third-order nonlinear optical susceptibility χ(3) for the 1002-cm-1 mode of benzenethiol using coherent anti-Stokes Raman scattering with continuous-wave diode lasers

Mechanistic Regimes of Vibronic Transport in a Heterodimer and the Design Principle of Incoherent Vibronic Transport in Phycobiliproteins

scientific article published on 07 May 2018

Memory-Assisted Exciton Diffusion in the Chlorosome Light-Harvesting Antenna of Green Sulfur Bacteria

scientific article published on 13 August 2012

Meta-Variational Quantum Eigensolver: Learning Energy Profiles of Parameterized Hamiltonians for Quantum Simulation

scientific article published in 2021

Modeling Coherent Anti-Stokes Raman Scattering with Time-Dependent Density Functional Theory: Vacuum and Surface Enhancement

Modified scaled hierarchical equation of motion approach for the study of quantum coherence in photosynthetic complexes

scientific article published on 26 January 2011

Molecular Engineering of an Alkaline Naphthoquinone Flow Battery

scientific article published on 11 July 2019

Molecular Engineering of an Alkaline Naphthoquinone Flow Battery

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

scientific article published on 18 December 2020

Molecular realization of a quantum NAND tree

MultiDK: A Multiple Descriptor Multiple Kernel Approach for Molecular Discovery and Its Application to Organic Flow Battery Electrolytes.

scientific article published on 22 March 2017

Multipartite quantum entanglement evolution in photosynthetic complexes

scientific article published in August 2012

Multiple coherent states for first-principles semiclassical initial value representation molecular dynamics

article

Neural Networks for the Prediction of Organic Chemistry Reactions

scientific article

Next-Generation Experimentation with Self-Driving Laboratories

scholarly article

Non-Markovian quantum jumps in excitonic energy transfer

scientific article published in November 2009

Nonradiative lifetimes in intermediate band photovoltaics—Absence of lifetime recovery

ORGANIC (1).pdf

article

Observation of topologically protected bound states in photonic quantum walks

scholarly article published May 2011

Observation of topologically protected bound states in photonic quantum walks

scientific article published on 6 June 2012

On the Long-Range Exciton Transport in Molecular Systems: The Application to H-Aggregated Heterotriangulene Chains

On the alternatives for bath correlators and spectral densities from mixed quantum-classical simulations

scientific article published on 01 December 2012

On the chemical bonding effects in the Raman response: benzenethiol adsorbed on silver clusters

scientific article published on 26 August 2009

On thermodynamic inconsistencies in several photosynthetic and solar cell models and how to fix them ⬇️

scientific article published on 26 October 2016

Optical absorption and emission properties of end-capped oligothienoacenes: A joint theoretical and experimental study

Optically Induced Molecular Logic Operations

scientific article published on 03 November 2020

Optimizing distributions over molecular space. An Objective-Reinforced Generative Adversarial Network for Inverse-design Chemistry (ORGANIC)

Optimizing distributions over molecular space. An Objective-Reinforced Generative Adversarial Network for Inverse-design Chemistry (ORGANIC)

Optimizing distributions over molecular space. An Objective-Reinforced Generative Adversarial Network for Inverse-design Chemistry (ORGANIC)

Oscillatory Active-Site Motions Correlate with Kinetic Isotope Effects in Formate Dehydrogenase

scientific article published on 25 October 2019

Parallel tempered genetic algorithm guided by deep neural networks for inverse molecular design

scientific article published in January 2022

Path integral Monte Carlo with importance sampling for excitons interacting with an arbitrary phonon bath

scientific article published in December 2012

Phoenics: A Bayesian Optimizer for Chemistry

Photochemical Control of Exciton Superradiance in Light-Harvesting Nanotubes

scientific article published on 03 May 2018

Photonic quantum simulators

Polynomial-time quantum algorithm for the simulation of chemical dynamics

scientific article

Positivity in the presence of initial system-environment correlation

Potential of quantum computing for drug discovery

scholarly article

Practical witness for electronic coherences ⬇️

scientific article published on 01 December 2014

Precise Control of Thermal and Redox Properties of Organic Hole-Transport Materials

Precise Control of Thermal and Redox Properties of Organic Hole-Transport Materials

scientific article published on 26 October 2018

Predicting Feasible Organic Reaction Pathways Using Heuristically Aided Quantum Chemistry

scientific article published in 2018

Predicting Feasible Organic Reaction Pathways Using Heuristically Aided Quantum Chemistry

scientific article published on 19 June 2019

Prediction and theoretical characterization of p-type organic semiconductor crystals for field-effect transistor applications

scientific article published on January 2014

Prediction of the Derivative Discontinuity in Density Functional Theory from an Electrostatic Description of the Exchange and Correlation Potential ⬇️

scientific article published on October 28, 2011

Preparation of many-body states for quantum simulation

scientific article published in May 2009

Probing biological light-harvesting phenomena by optical cavities

scholarly article in Physical Review B, vol. 85 no. 12, March 2012

Programmed coherent coupling in a synthetic DNA-based excitonic circuit.

scientific article published on 13 November 2017

Proposal for Microwave Boson Sampling ⬇️

scientific article published on 28 September 2016

QSAR without borders

scientific article published on 01 May 2020

Quantum Chemistry Calculations on a Trapped-Ion Quantum Simulator

scholarly article by Cornelius Hempel et al published 24 July 2018 in Physical Review X

Quantum Chemistry in the Age of Quantum Computing

scientific article published on 30 August 2019

Quantum Chemistry on a Quantum Computer: First Steps and Prospects

scholarly article published 2009

Quantum Computing Without Wavefunctions: Time-Dependent Density Functional Theory for Universal Quantum Computation ⬇️

scientific article published on May 2, 2012

Quantum Monte Carlo for electronic excitations of free-base porphyrin.

scientific article

Quantum Monte Carlo methods for the solution of the Schrödinger equation for molecular systems

Quantum Monte Carlo: Theory and Application to Molecular Systems

article

Quantum Nonlinear Optics with Polar J-Aggregates in Microcavities ⬇️

scientific article published on 15 October 2014

Quantum Simulation of Electronic Structure with Linear Depth and Connectivity

scientific article published on 01 March 2018

Quantum Simulation of Helium Hydride Cation in a Solid-State Spin Register ⬇️

scientific article published on 29 April 2015

Quantum algorithm for molecular properties and geometry optimization

scientific article published in December 2009

Quantum algorithm for obtaining the energy spectrum of molecular systems

scientific article published on 22 July 2008

Quantum chemical approach to estimating the thermodynamics of metabolic reactions

scientific article

Quantum chemistry reveals thermodynamic principles of redox biochemistry

scientific article published on 24 October 2018

Quantum computation of eigenvalues within target intervals

scientific article published on 12 November 2020

Quantum computational chemistry

scientific article published on 30 March 2020

Quantum computing at the frontiers of biological sciences

scientific article published on 4 January 2021

Quantum process estimation via generic two-body correlations

Quantum process tomography by 2D fluorescence spectroscopy ⬇️

scientific article published on 01 June 2015

Quantum process tomography of excitonic dimers from two-dimensional electronic spectroscopy. I. General theory and application to homodimers

scientific article published on 01 April 2011

Quantum simulation with a boson sampling circuit ⬇️

article published in 2016

Quantum simulator of an open quantum system using superconducting qubits: exciton transport in photosynthetic complexes

Quantum state and process tomography of energy transfer systems via ultrafast spectroscopy

scientific article

Quantum stochastic walks: A generalization of classical random walks and quantum walks

Rational design of layered oxide materials for sodium-ion batteries

scientific article published on 01 November 2020

Rational design of organic molecules with inverted gaps between the first excited singlet and triplet

scholarly article

Reagents for electrophilic amination: A quantum Monte Carlo study

article

Real-Space Density Functional Theory on Graphical Processing Units: Computational Approach and Comparison to Gaussian Basis Set Methods

scientific article published on 4 September 2013

Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems ⬇️

scientific article

Recent Developments in Quantum Monte Carlo: Methods and Applications

Reducing Qubit Requirements while Maintaining Numerical Precision for the Variational Quantum Eigensolver: A Basis-Set-Free Approach

scientific article published on 04 January 2021

Reinforced Adversarial Neural Computer for de Novo Molecular Design

scientific article published on 12 June 2018

Reinforcement learning supercharges redox flow batteries

scientific article published on 12 August 2022

Relaxation and dephasing in open quantum systems time-dependent density functional theory: Properties of exact functionals from an exactly-solvable model system

Remarks on time-dependent [current]-density functional theory for open quantum systems ⬇️

scientific article published on August 14, 2013

Renewables need a grand-challenge strategy

scientific article published on 5 October 2016

Reply to 'Assessing the impact of generative AI on medicinal chemistry'

scientific article published on 01 February 2020

Reproducing Deep Tunneling Splittings, Resonances, and Quantum Frequencies in Vibrational Spectra From a Handful of Direct Ab Initio Semiclassical Trajectories

scientific article published on 27 September 2013

Reproducing Quantum Probability Distributions at the Speed of Classical Dynamics: A New Approach for Developing Force-Field Functors.

scientific article published on 12 March 2018

Resource-efficient digital quantum simulation of d-level systems for photonic, vibrational, and spin-s Hamiltonians

scientific article published in 2020

Response to Commentary on "Force-field functor theory: classical force-fields which reproduce equilibrium quantum distributions".

scientific article

Revealing High Na-Content P2-Type Layered Oxides as Advanced Sodium-Ion Cathodes

scientific article published on 13 March 2020

Role of Quantum Coherence and Environmental Fluctuations in Chromophoric Energy Transport

scientific article published on 01 July 2009

Routescore: Punching the Ticket to More Efficient Materials Development

scientific article published on 06 January 2022

Scalable High-Performance Algorithm for the Simulation of Exciton Dynamics. Application to the Light-Harvesting Complex II in the Presence of Resonant Vibrational Modes

scientific article published on 29 August 2014

Scalable Quantum Simulation of Molecular Energies ⬇️

article by P. J. J. O’Malley et al published 18 July 2016 in Physical Review X

Scaling and Localization Lengths of a Topologically Disordered System

scientific article published on 14 April 2011

Scientific intuition inspired by machine learning generated hypotheses ⬇️

journal article from 'arXiv:2010.14236 [physics, physics:quant-ph]' published in 2020

Self-driving laboratory for accelerated discovery of thin-film materials

scientific article published on 13 May 2020

Self-referencing embedded strings (SELFIES): A 100% robust molecular string representation

scientific article

Separation of Electromagnetic and Chemical Contributions to Surface-Enhanced Raman Spectra on Nanoengineered Plasmonic Substrates

Simplified Sum-Over-States Approach for Predicting Resonance Raman Spectra. Application to Nucleic Acid Bases

scientific article published on 10 May 2011

Simulated quantum computation of molecular energies

scientific article

Simulating chemistry using quantum computers

scientific article published on January 2011

Simulation of classical thermal states on a quantum computer: A transfer-matrix approach

Simulation of electronic structure Hamiltonians using quantum computers

Single-Atom Heat Machines Enabled by Energy Quantization

scientific article published on 01 April 2018

Soft pseudopotentials for efficient quantum Monte Carlo calculations: From Be to Ne and Al to Ar

article

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

scientific article published on 28 August 2021

Solving quantum ground-state problems with nuclear magnetic resonance

scientific article published on 9 September 2011

State-by-state investigation of destructive interference in resonance Raman spectra of neutral tyrosine and the tyrosinate anion with the simplified sum-over-states approach

scientific article published on 03 October 2014

Strategies for quantum computing molecular energies using the unitary coupled cluster ansatz

Strong coupling between chlorosomes of photosynthetic bacteria and a confined optical cavity mode.

scientific article published on 28 November 2014

Strongly Coupled Quantum Heat Machines ⬇️

scientific article published on 18 August 2015

Sufficient and Necessary Condition for Zero Quantum Entropy Rates under any Coupling to the Environment

scientific article published on 02 February 2011

Taking six-dimensional spectra in finite time

scientific article

Team-Based Learning for Scientific Computing and Automated Experimentation: Visualization of Colored Reactions

scientific article published on 10 February 2020

Temperature and carbon assimilation regulate the chlorosome biogenesis in green sulfur bacteria.

scientific article published on September 2013

Temperature-Dependent Conformations of a Membrane Supported Zinc Porphyrin Tweezer by 2D Fluorescence Spectroscopy ⬇️

scientific article published on March 29, 2013

Temperature-dependent conformations of exciton-coupled Cy3 dimers in double-stranded DNA

scientific article published on 01 February 2018

The 2019 materials by design roadmap

scientific article published on 01 January 2019

The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid

article by Johannes Hachmann et al published 22 August 2011 in Journal of Physical Chemistry Letters

The Harvard organic photovoltaic dataset

scientific article

The Influence of Sorbitol Doping on Aggregation and Electronic Properties of PEDOT:PSS: A Theoretical Study

The Matter Simulation (R)evolution.

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The cyclopropane ring as a reporter of radical leaving-group reactivity for Ni-catalyzed C(sp3)-O arylation

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The role of interparticle interaction and environmental coupling in a two-particle open quantum system ⬇️

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The theory of variational hybrid quantum-classical algorithms ⬇️

scholarly article by Jarrod R McClean et al published 4 February 2016 in New Journal of Physics

Theoretical Characterization of the Air-Stable, High-Mobility Dinaphtho[2,3-b:2′3′-f]thieno[3,2-b]-thiophene Organic Semiconductor

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Theoretical and Experimental Investigation of the Stability Limits of Quinones in Aqueous Media: Implications for Organic Aqueous Redox Flow Batteries

Theoretical characterization of excitation energy transfer in chlorosome light-harvesting antennae from green sulfur bacteria

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Time-dependent current-density functional theory for generalized open quantum systems

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Time-dependent density functional theory for open quantum systems with unitary propagation

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Time-dependent density functional theory of open quantum systems in the linear-response regime

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Time-dependent density-functional theory in massively parallel computer architectures: the OCTOPUS project

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Topologically protected excitons in porphyrin thin films ⬇️

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Toward Quantum Computing with Molecular Electronics

scientific article published on 10 May 2022

Towards equilibrium molecular conformation generation with GFlowNets

scientific article published in January 2024

Towards quantum chemistry on a quantum computer.

scientific article published on 10 January 2010

Tuning charge transport in solution-sheared organic semiconductors using lattice strain

scientific article published on 21 December 2011

UV-Vis spectrophotometry of quinone flow battery electrolyte for in situ monitoring and improved electrochemical modeling of potential and quinhydrone formation.

scientific article published on 22 November 2017

Uncertainty of prebiotic scenarios: the case of the non-enzymatic reverse tricarboxylic acid cycle

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Understanding polymorphism in organic semiconductor thin films through nanoconfinement

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Unification of witnessing initial system-environment correlations and witnessing non-Markovianity

Use machine learning to find energy materials.

scientific article published in December 2017

Using coherence to enhance function in chemical and biophysical systems

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What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery

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When robotics met fluidics

scientific article published on 02 January 2020

Words Matter: On the Debate over Free Speech, Inclusivity, and Academic Excellence

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Zori 1.0: a parallel quantum Monte Carlo electronic structure package

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funsies: A minimalist, distributed and dynamic workflow engine

scientific article published on 04 October 2021

qTorch: The quantum tensor contraction handler

scientific article published in PLoS ONE

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