Standout Papers
Citation Impact
Citing Papers
Machine learning-assisted directed protein evolution with combinatorial libraries
2019 Nobel
An enumerative algorithm for de novo design of proteins with diverse pocket structures
2020 StandoutNobel
A defined structural unit enables de novo design of small-molecule–binding proteins
2020 Science
Target-conditioned diffusion generates potent TNFR superfamily antagonists and agonists
2024 StandoutScienceNobel
Avogadro: an advanced semantic chemical editor, visualization, and analysis platform
2012 Standout
Assessment of chemistry knowledge in large language models that generate code
2023
Observation of an all-boron fullerene
2014
QM/MM Methods for Biomolecular Systems
2009 Standout
The road to fully programmable protein catalysis
2022 StandoutNatureNobel
De novo design of luciferases using deep learning
2023 StandoutNatureNobel
Uncovering temperature-dependent exciton-polariton relaxation mechanisms in hybrid organic-inorganic perovskites
2023 StandoutNobel
Density functional theory for transition metals and transition metal chemistry
2009
Relativistic effects in homogeneous gold catalysis
2007 StandoutNature
Anionic silicate organic frameworks constructed from hexacoordinate silicon centres
2017
Molecular Rectifiers: A New Design Based on Asymmetric Anchoring Moieties
2015
Combining active-space coupled-cluster methods with moment energy corrections via the CC(P;Q) methodology, with benchmark calculations for biradical transition states
2012
Pushing the frontiers of density functionals by solving the fractional electron problem
2021 StandoutScienceNobel
Machine learning for data-driven discovery in solid Earth geoscience
2019 StandoutScience
Quantitative exploration of the molecular origin of the activation of GTPase
2013 StandoutNobel
Readily accessible shape-memory effect in a porous interpenetrated coordination network
2018 StandoutNobel
Structuring of metal–organic frameworks at the mesoscopic/macroscopic scale
2014 StandoutNobel
Improving Protein Expression, Stability, and Function with ProteinMPNN
2024 StandoutNobel
Photoexcited Surface Frustrated Lewis Pairs for Heterogeneous Photocatalytic CO2 Reduction
2016
The emerging role of computational design in peptide macrocycle drug discovery
2020
Mechanism of Nitrogenase H2 Formation by Metal-Hydride Protonation Probed by Mediated Electrocatalysis and H/D Isotope Effects
2017
Beyond fossil fuel–driven nitrogen transformations
2018 StandoutScienceNobel
The ONIOM Method and Its Applications
2015
Mapping of Functional Groups in Metal-Organic Frameworks
2013 StandoutScienceNobel
Hybridization of MOFs and polymers
2017 StandoutNobel
Shaping the Water-Harvesting Behavior of Metal–Organic Frameworks Aided by Fine-Tuned GPT Models
2023 StandoutNobel
Catalytic iron-carbene intermediate revealed in a cytochrome c carbene transferase
2018 StandoutNobel
Adsorption and molecular siting of CO2, water, and other gases in the superhydrophobic, flexible pores of FMOF-1 from experiment and simulation
2017
Tunable Electrical Conductivity in Metal-Organic Framework Thin-Film Devices
2013 Science
Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods
2020 StandoutNobel
Double beta decay, Majorana neutrinos, and neutrino mass
2008
Aggregation-Induced Emission: Together We Shine, United We Soar!
2015 Standout
Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations
2008 StandoutNobel
Catalytic Asymmetric Hydroalkoxylation of C–C Multiple Bonds
2021 StandoutNobel
Mixed Monolayers of Spiropyrans Maximize Tunneling Conductance Switching by Photoisomerization at the Molecule–Electrode Interface in EGaIn Junctions
2016 StandoutNobel
Reversible Solid-to-Liquid Phase Transition of Coordination Polymer Crystals
2014 StandoutNobel
Theoretical chemistry of gold. II
2005
Toward reliable density functional methods without adjustable parameters: The PBE0 model
1999 Standout
Carbon capture and conversion using metal–organic frameworks and MOF-based materials
2019 StandoutNobel
Py SCF: the Python‐based simulations of chemistry framework
2017
The Many-Body Expansion for Aqueous Systems Revisited: I. Water–Water Interactions
2020
GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
2013 Standout
Photocatalytic CO2 Reduction by Carbon-Coated Indium-Oxide Nanobelts
2017 StandoutNobel
Computationally designed peptide macrocycle inhibitors of New Delhi metallo-β-lactamase 1
2021 StandoutNobel
The broadening reach of frustrated Lewis pair chemistry
2016 StandoutScience
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Energy decomposition analysis of covalent bonds and intermolecular interactions
2009
Nanostructuration of PEDOT in Porous Coordination Polymers for Tunable Porosity and Conductivity
2016 StandoutNobel
Magnetically mediated superconductivity in heavy fermion compounds
1998 StandoutNature
Voltage-Driven Conformational Switching with Distinct Raman Signature in a Single-Molecule Junction
2018 StandoutNobel
De novo design of small beta barrel proteins
2023 StandoutNobel
Ethane/Ethylene Separations in Flexible Diamondoid Coordination Networks via an Ethane-Induced Gate-Opening Mechanism
2024 StandoutNobel
Trapping a transition state in a computationally designed protein bottle
2015 StandoutScienceNobel
Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs
2015 StandoutScience
Tailoring the Adsorption-Induced Flexibility of a Pillared Layer Metal–Organic Framework DUT-8(Ni) by Cobalt Substitution
2020
Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting
2021 StandoutScienceNobel
Coupled-cluster theory in quantum chemistry
2007 Standout
Combining active-space coupled-cluster approaches with moment energy corrections via the CC(P;Q) methodology: connected quadruple excitations
2017
Visible-light driven heterojunction photocatalysts for water splitting – a critical review
2015 Standout
Accumulation of Glassy Poly(ethylene oxide) Anchored in a Covalent Organic Framework as a Solid-State Li+ Electrolyte
2018 StandoutNobel
Heterogenization of Photochemical Molecular Devices: Embedding a Metal–Organic Cage into a ZIF-8-Derived Matrix To Promote Proton and Electron Transfer
2019 StandoutNobel
Exploring, Refining, and Validating the Paradynamics QM/MM Sampling
2012 StandoutNobel
Proton transfer in the ground and lowest excited states of malonaldehyde: A comparative density functional and post-Hartree–Fock study
1996
Addition by subtraction in coupled cluster theory. II. Equation-of-motion coupled cluster method for excited, ionized, and electron-attached states based on the nCC ground state wave function
2007
Isomerization of Bicyclo[1.1.0]butane by Means of the Diffusion Quantum Monte Carlo Method
2010
Theoretical Insight into Gate-Opening Adsorption Mechanism and Sigmoidal Adsorption Isotherm into Porous Coordination Polymer
2018 StandoutNobel
Covalently bonded single-molecule junctions with stable and reversible photoswitched conductivity
2016 Science
Heterocyclic Nanographenes and Other Polycyclic Heteroaromatic Compounds: Synthetic Routes, Properties, and Applications
2016 Standout
Absorption of CO2 and CS2 into the Hofmann-Type Porous Coordination Polymer: Electrostatic versus Dispersion Interactions
2013 StandoutNobel
Addressing uncertainty in atomistic machine learning
2017
Spectroscopic Signature of the Aggregation-Induced Emission Phenomena Caused by Restricted Nonradiative Decay: A Theoretical Proposal
2015
On the theory of superconductivity in Kondo lattice systems
1984
Perovskites in catalysis and electrocatalysis
2017 StandoutScience
Colloquium: Topological insulators
2010 Standout
Crystal size versus paddle wheel deformability: selective gated adsorption transitions of the switchable metal–organic frameworks DUT-8(Co) and DUT-8(Ni)
2019
Works of Karol Kowalski being referenced
Recent advances in electronic structure theory: Method of moments of coupled-cluster equations and renormalized coupled-cluster approaches
2002
Coupled Cluster Calculations of Ground and Excited States of Nuclei
2004
Ab-InitioCoupled-Cluster Study ofO 16
2005
Exploiting chemistry and molecular systems for quantum information science
2020
Role of Many-Body Effects in Describing Low-Lying Excited States of π-Conjugated Chromophores: High-Level Equation-of-Motion Coupled-Cluster Studies of Fused Porphyrin Systems
2011
Extension of the method of moments of coupled-cluster equations to a multireference wave operator formalism
2001
Renormalized CCSD(T) and CCSD(TQ) approaches: Dissociation of the N2 triple bond
2000
Efficient computer implementation of the renormalized coupled-cluster methods: The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches
2002
Non-iterative corrections to extended coupled-cluster energies employing the generalized method of moments of coupled-cluster equations
2005
The active-space equation-of-motion coupled-cluster methods for excited electronic states: Full EOMCCSDt
2001
The active-space equation-of-motion coupled-cluster methods for excited electronic states: The EOMCCSDt approach
2000
Extension of renormalized coupled-cluster methods including triple excitations to excited electronic states of open-shell molecules
2005
The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches
2000
Visible Light Absorption of N-Doped TiO2 Rutile Using (LR/RT)-TDDFT and Active Space EOMCCSD Calculations
2011
Non-iterative coupled-cluster methods employing multi-reference perturbation theory wave functions
2006
The state-universal multi-reference coupled-cluster theory with perturbative description of core–virtual excitations
2001
Excited-state potential energy curves of CH+: a comparison of the EOMCCSDt and full EOMCCSDT results
2001
Method of moments of coupled-cluster equations: a new formalism for designing accurate electronic structure methods for ground and excited states
2004
New type of noniterative energy corrections for excited electronic states: Extension of the method of moments of coupled-cluster equations to the equation-of-motion coupled-cluster formalism
2001
New classes of non-iterative energy corrections to multi-reference coupled-cluster energies
2004
NWChem: scalable parallel computational chemistry
2011
Theory for the Phonon Dispersion of Mixed-ValentSm 0.75 Y 0.25
1979
Extension of the method of moments of coupled-cluster equations to excited states: The triples and quadruples corrections to the equation-of-motion coupled-cluster singles and doubles energies
2002
High-level ab initio calculations on the NiO2 system
2006
Hybrid approach for free energy calculations with high-level methods: Application to the SN2 reaction of CHCl3 and OH− in water
2007
Applicability of single-reference coupled-cluster methods to excited states. A model study
1994
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
2010 Standout
A universal state-selective approach to multireference coupled-cluster non-iterative corrections
2011
New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states
2004
Hybrid coupled cluster and molecular dynamics approach: Application to the excitation spectrum of cytosine in the native DNA environment
2006
Modeling Excited States in TiO2 Nanoparticles: On the Accuracy of a TD-DFT Based Description
2014
Complete set of solutions of multireference coupled-cluster equations: The state-universal formalism
2000
Extensive generalization of renormalized coupled-cluster methods
2005
Where Does the Planar-to-Nonplanar Turnover Occur in Small Gold Clusters?
2004
Can ordinary single-reference coupled-cluster methods describe the potential energy curve of N2? The renormalized CCSDT(Q) study
2001