Citation Impact
Citing Papers
Structural insights into the disruption of TNF-TNFR1 signalling by small molecules stabilising a distorted TNF
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Valence bond theory for chemical dynamics
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Factors Determining the Selection of Organic Reactions by Medicinal Chemists and the Use of These Reactions in Arrays (Small Focused Libraries)
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Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
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Drug repurposing: progress, challenges and recommendations
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Photoisomerization in different classes of azobenzene
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The Open Access Malaria Box: A Drug Discovery Catalyst for Neglected Diseases
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Azobenzene photoswitches for biomolecules
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Antibacterial drug discovery in the resistance era
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Mechanisms for Ultrafast Nonradiative Relaxation in Electronically Excited Eumelanin Constituents
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The integrated stress response
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Click Chemistry for Drug Development and Diverse Chemical–Biology Applications
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Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
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Rationale for mixing exact exchange with density functional approximations
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Blue Light Emitting Defective Nanocrystals Composed of Earth‐Abundant Elements
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First-principles calculations for point defects in solids
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A derivation of the mixed quantum-classical Liouville equation from the influence functional formalism
2004
Dynamical Contributions to Enzyme Catalysis: Critical Tests of A Popular Hypothesis
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Computer Simulation of Liquids
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Generalization of Classical Mechanics for Nuclear Motions on Nonadiabatically Coupled Potential Energy Surfaces in Chemical Reactions
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Coherent switching with decay of mixing: An improved treatment of electronic coherence for non-Born–Oppenheimer trajectories
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Triazole Ligands Reveal Distinct Molecular Features That Induce Histamine H4 Receptor Affinity and Subtly Govern H4/H3 Subtype Selectivity
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Quantum dynamics of the Li+HF→H+LiF reaction at ultralow temperatures
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Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models
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A new paradigm for electrostatic catalysis of radical reactions in vitamin B 12 enzymes
2007 StandoutNobel
Screened hybrid density functionals applied to solids
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The Hitchhiker’s Guide to Flow Chemistry
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Attosecond physics
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A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
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Highly efficient thermal cyclization reactions of alkylidene esters in continuous flow to give aromatic/heteroaromatic derivatives
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Glycine in an Electronically Excited State: Ab Initio Electronic Structure and Dynamical Calculations
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Fluorescence Lifetime Measurements and Biological Imaging
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Molecular-Scale Electronics: From Concept to Function
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Periodic INDO calculations of organic adsorbates on a TiO2 surface
1998
Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces
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Toward reliable density functional methods without adjustable parameters: The PBE0 model
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AbInitioNonadiabatic Molecular Dynamics of the Ultrafast Electron Injection across the Alizarin−TiO2Interface
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Fundamental Approaches to Nonadiabaticity: Toward a Chemical Theory beyond the Born–Oppenheimer Paradigm
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Persulfate-Based Advanced Oxidation: Critical Assessment of Opportunities and Roadblocks
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What Makes the Photocatalytic CO2 Reduction on N-Doped Ta2O5 Efficient: Insights from Nonadiabatic Molecular Dynamics
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The Role of Histamine H1 and H4 Receptors in Atopic Dermatitis: From Basic Research to Clinical Study
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Feshbach resonances in ultracold gases
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Origin of the Temperature Dependence of Isotope Effects in Enzymatic Reactions: The Case of Dihydrofolate Reductase
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Journey Describing Applications of Oxone in Synthetic Chemistry
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Adiabatic time-dependent density functional methods for excited state properties
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QUANTUM MECHANICAL METHODS FOR ENZYME KINETICS
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Electrostatic Basis for Enzyme Catalysis
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Simulation of Tunneling in Enzyme Catalysis by Combining a Biased Propagation Approach and the Quantum Classical Path Method: Application to Lipoxygenase
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Graphitic Carbon Nitride (g-C3N4)-Based Photocatalysts for Artificial Photosynthesis and Environmental Remediation: Are We a Step Closer To Achieving Sustainability?
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Influence of the exchange screening parameter on the performance of screened hybrid functionals
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Property-optimized Gaussian basis sets for molecular response calculations
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Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
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Applications of Palladium-Catalyzed C–N Cross-Coupling Reactions
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ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties
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Density Functionals with Broad Applicability in Chemistry
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Visible-light driven heterojunction photocatalysts for water splitting – a critical review
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Cocatalysts for Selective Photoreduction of CO2into Solar Fuels
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Nonadiabatic Molecular Dynamics Simulation of Light-Induced Electron Transfer from an Anchored Molecular Electron Donor to a Semiconductor Acceptor
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Tissue-specific contributions of Tmem79 to atopic dermatitis and mast cell-mediated histaminergic itch
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From 2000 to Mid-2010: A Fruitful Decade for the Synthesis of Pyrazoles
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The surface science of titanium dioxide
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Solid-Phase Synthesis of Amino Acid Derived N-Unsubstituted Pyrazoles via Sydnones
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Structural Analysis and Identification of Colloidal Aggregators in Drug Discovery
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Advanced Nanoarchitectures for Solar Photocatalytic Applications
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Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
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Assessment of a long-range corrected hybrid functional
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Quantum fluctuation of electronic wave-packet dynamics coupled with classical nuclear motions
2005
Challenges of Antibacterial Discovery
2011
Non-Born-Oppenheimer path in anti-Hermitian dynamics for nonadiabatic transitions
2006
Combined Experimental and DFT-TDDFT Computational Study of Photoelectrochemical Cell Ruthenium Sensitizers
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Hybrid functionals based on a screened Coulomb potential
2003 Standout
Works of Michael D. Hack being referenced
Discovery of the first known small-molecule inhibitors of heme-regulated eukaryotic initiation factor 2α (HRI) kinase
2009
Tetrahydroindazole inhibitors of bacterial type II topoisomerases. Part 2: SAR development and potency against multidrug-resistant strains
2007
Identification and synthesis of 2,7-diamino-thiazolo[5,4-d]pyrimidine derivatives as TRPV1 antagonists
2008
Pyrazole CCK1 receptor antagonists. Part 2: SAR studies by solid-phase library synthesis and determination of Free–Wilson additivity
2005
Agonist/antagonist modulation in a series of 2-aryl benzimidazole H4 receptor ligands
2010
Novel pyrazole derivatives as potent inhibitors of type II topoisomerases. Part 1: Synthesis and preliminary SAR analysis
2007
Pyrazole CCK1 receptor antagonists. Part 1: Solution-phase library synthesis and determination of Free–Wilson additivity
2005
Coupled quasidiabatic potential energy surfaces for LiFH
2002
Quantum Mechanical and Quasiclassical Trajectory Surface Hopping Studies of the Electronically Nonadiabatic Predissociation of the à State of NaH2
1999
Photodissociation of LiFH and NaFH van der Waals complexes: A semiclassical trajectory study
2001
Validation of trajectory surface hopping methods against accurate quantum mechanical dynamics and semiclassical analysis of electronic-to-vibrational energy transfer
1997
A natural decay of mixing algorithm for non-Born–Oppenheimer trajectories
2001
Continuous surface switching: An improved time-dependent self-consistent-field method for nonadiabatic dynamics
2000
An ab initio study of TiC: A comparison of different levels of theory including density functional methods
1996
Discovery and SAR of 6-Alkyl-2,4-diaminopyrimidines as Histamine H4 Receptor Antagonists
2014
Structural Basis of Small-Molecule Aggregate Induced Inhibition of a Protein–Protein Interaction
2017
Comparison of full multiple spawning, trajectory surface hopping, and converged quantum mechanics for electronically nonadiabatic dynamics
2001
Nonadiabatic Trajectories at an Exhibition
2000
Do Semiclassical Trajectory Theories Provide an Accurate Picture of Radiationless Decay for Systems with Accessible Surface Crossings?
1999
Library Enhancement through the Wisdom of Crowds
2011
The treatment of classically forbidden electronic transitions in semiclassical trajectory surface hopping calculations
2001