Citation Impact
Citing Papers
Structures of the CXCR4 Chemokine GPCR with Small-Molecule and Cyclic Peptide Antagonists
2010 StandoutScience
Extracellular Ionic Locks Determine Variation in Constitutive Activity and Ligand Potency between Species Orthologs of the Free Fatty Acid Receptors FFA2 and FFA3
2012
Multiwfn: A multifunctional wavefunction analyzer
2011 Standout
Theoretical Chemistry of Gold
2004 Standout
Carbon–heteroatom bond formation catalysed by organometallic complexes
2008 StandoutNature
Chemical Cross-linking and Mass Spectrometry for Protein Structural Modeling
2003
Increasingly accurate dynamic molecular models of G-protein coupled receptor oligomers: Panacea or Pandora's box for novel drug discovery?
2009
Solution NMR studies of polytopic α-helical membrane proteins
2011
Mutational Mapping and Modeling of the Binding Site for (S)-Citalopram in the Human Serotonin Transporter
2009
Role of Detergents in Conformational Exchange of a G Protein-coupled Receptor
2012 StandoutNobel
The structure and function of G-protein-coupled receptors
2009 StandoutNatureNobel
Emerging Solvent‐Induced Homochirality by the Confinement of Achiral Molecules Against a Solid Surface
2008 StandoutNobel
From Dietary Fiber to Host Physiology: Short-Chain Fatty Acids as Key Bacterial Metabolites
2016 Standout
Protein engineering methods applied to membrane protein targets
2012
Relativistic effects in homogeneous gold catalysis
2007 StandoutNature
Dipeptidyl peptidase 4 is a functional receptor for the emerging human coronavirus-EMC
2013 StandoutNature
Chirality Recognition between Neutral Molecules in the Gas Phase
2008
Spontaneous resolution, whence and whither: from enantiomorphic solids to chiral liquid crystals, monolayers and macro- and supra-molecular polymers and assemblies
2007
Interpretation of ensembles created by multiple iterative rebuilding of macromolecular models
2007
Structure determination of the seven-helix transmembrane receptor sensory rhodopsin II by solution NMR spectroscopy
2010
Crystal structure of the µ-opioid receptor bound to a morphinan antagonist
2012 StandoutNatureNobel
Structural insights into adrenergic receptor function and pharmacology
2011 StandoutNobel
PHENIX: a comprehensive Python-based system for macromolecular structure solution
2010 Standout
Confinement of Mobile Histamine in Coordination Nanochannels for Fast Proton Transfer
2011 StandoutNobel
Dipeptidyl-Peptidase IV from Bench to Bedside: An Update on Structural Properties, Functions, and Clinical Aspects of the Enzyme DPP IV
2003
Computational Requirements for Simulating the Structures and Proton Activity of Silicaceous Materials
2007
Prediction of the structure of symmetrical protein assemblies
2007 StandoutNobel
Fluorine in Pharmaceutical Industry: Fluorine-Containing Drugs Introduced to the Market in the Last Decade (2001–2011)
2013 Standout
Photodissociation of semiconductor positive cluster ions
1988 StandoutNobel
Extracting subnanometer single shells from ultralong multiwalled carbon nanotubes
2005 StandoutNobel
Ab initio study of tautomerism and of basicity center preference in histamine, from gas phase to solution—comparison with experimental data (gas phase, solution, solid state)
2003
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
2007 Standout
A b i n i t i o effective core potentials including relativistic effects. III. Ground state Au2 calculations
1979
Hydrido Complexes of Palladium
1996
Relativistic effects in gold chemistry. I. Diatomic gold compounds
1989
On the first principles Hartree—Fock and local density pseudopotentials
1978
Supramolecular Double-Helix Formation by Diastereoisomeric Conformations of Configurationally Enantiomeric Macrocycles
2016 StandoutNobel
Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications
2012 Standout
Projector augmented-wave method
1994 Standout
Dipole polarizabilities of Zn, Cd, and Hg (1S)
1979
Efficient pseudopotentials for plane-wave calculations
1991 Standout
Dipole polarizabilities of the Group IIb atoms obtained from compact variational trial functions
1980
An approximate method to incorporate spin—orbit effects into calculations using effective core potentials
1982
Aggregation-Induced Emission: Together We Shine, United We Soar!
2015 Standout
AB initio effective core potentials including relativistic effects. A procedure for the inclusion of spin-orbit coupling in molecular wavefunctions
1981
First-principles nonlocal-pseudopotential approach in the density-functional formalism. II. Application to electronic and structural properties of solids
1979
Conceptual Density Functional Theory
2003 Standout
Electronic Structure of Transition Metal Clusters from Density Functional Theory. 1. Transition Metal Dimers
1996
Electronic structure and spectroscopy of monohalides of metals of group I-B
2002
From ultrasoft pseudopotentials to the projector augmented-wave method
1999 Standout
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
1990 Standout
The rigorous computation of the molecular electric potential
1988
A b i n i t i o effective core potentials including relativistic effects. V. SCF calculations with ω–ω coupling including results for Au2+, TlH, PbS, and PbSe
1980
Spin-dependent correlated atomic pseudopotentials
1980
Electrostatics of nanosystems: Application to microtubules and the ribosome
2001 Standout
Testing the arbitrariness and limits of a pseudopotential technique through calculations on the series of diatoms HF, AlH, HCl, AlF, AlCl, F2, Cl2
1980
Anab initio study of excited states of guanine in the gas phase and aqueous media: Electronic transitions and mechanism of spectral oscillations
2000
Reversible Photocontrol of Biological Systems by the Incorporation of Molecular Photoswitches
2013 StandoutNobel
Structure-based discovery of β 2 -adrenergic receptor ligands
2009 StandoutNobel
Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
1994 Standout
Theoretical study of small silicon clusters: Equilibrium geometries and electronic structures of Sin (n=2–7,10)
1986
Compact effective potentials and efficient shared-exponent basis sets for the first- and second-row atoms
1984 Standout
Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg
1985 Standout
Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
1985 Standout
Molecular orbital calculation of the soft-hard acidity of zeolites and its catalytic implications
1992
Self-interaction correction to density-functional approximations for many-electron systems
1981 Standout
Relativistic effective potential SCF calculations of AgH and AuH
1985
First-principles nonlocal-pseudopotential approach in the density-functional formalism: Development and application to atoms
1978
Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
1985 Standout
AB initio effective spin—orbit operators for use in atomic and molecular structure calculations. Results for carbon and silicon
1982
Determination of solution structures of proteins up to 40 kDa using CS-Rosetta with sparse NMR data from deuterated samples
2012 StandoutNobel
Molecular Clusters of π-Systems: Theoretical Studies of Structures, Spectra, and Origin of Interaction Energies
2000
Geometry and electronic structure studies using computational quantum chemistry
1991
Update 1 of: Computational Modeling Approaches to Structure–Function Analysis of G Protein-Coupled Receptors
2011
Quantum Mechanical Continuum Solvation Models
2005 Standout
Chemistry and Biology Of Multicomponent Reactions
2012 Standout
Hemithioindigo-based photoswitches as ultrafast light trigger in chromopeptides
2006
An a b i n i t i o study of the bonding in diatomic nickel
1980
Absorption of CO2 and CS2 into the Hofmann-Type Porous Coordination Polymer: Electrostatic versus Dispersion Interactions
2013 StandoutNobel
Structure−Activity Relationships for a Novel Series of Citalopram (1-(3-(Dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile) Analogues at Monoamine Transporters
2010
Organolanthanide-Catalyzed Hydroamination
2004
The Heck Reaction as a Sharpening Stone of Palladium Catalysis
2000 Standout
Atomic coreless Hartree–Fock pseudopotential for atoms Li through Nea)
1979
Pseudopotentials that work: From H to Pu
1982 Standout
Ultrafast electron diffraction and direct observation of transient structures in a chemical reaction
1999 StandoutNobel
Density Gradation of Open Metal Sites in the Mesospace of Porous Coordination Polymers
2017 StandoutNobel
Cluster calculations for the investigation of charge distribution and hybridization in Si clusters
1985
The Metal−Ligand Bifunctional Catalysis: A Theoretical Study on the Ruthenium(II)-Catalyzed Hydrogen Transfer between Alcohols and Carbonyl Compounds
2000 StandoutNobel
Locking of Helicity and Shape Complementarity in Diarylethene Dimers on Graphite
2007 StandoutNobel
Structure-guided SCHEMA recombination generates diverse chimeric channelrhodopsins
2017 StandoutNobel
Spectroscopic studies of the jet-cooled nickel dimer
1984 StandoutNobel
Works of Sid Topiol being referenced
Theoretical studies on the activation mechanism of the histamine H2-receptor: the proton transfer between histamine and a receptor model.
1986
Two contact-point chiral distinction: Model CHFClBr dimers
2005
Use of the X-ray structure of the β2-adrenergic receptor for drug discovery. Part 2: Identification of active compounds
2008
Threading with chemostructural restrictions method for predicting fold and functionally significant residues: Application to dipeptidylpeptidase IV (DPP‐IV)
2002
Driving Forces for Ligand Migration in the Leucine Transporter
2008
Use of the X-ray structure of the Beta2-adrenergic receptor for drug discovery
2008
A general criterion for molecular recognition: Implications for chiral interactions
1989
X-ray structure breakthroughs in the GPCR transmembrane region
2009
Homology Modeling of the Serotonin Transporter: Insights into the Primary Escitalopram‐binding Site
2007
Two-point contact chiral distinction—a theoretical appraisal
2002
The use of pseudopotentials within local-density formalism calculations for atoms: Some results for the first row
1977
Ab Initio Relativistic Effective Core Potential Studies of Metal–Metal and Metal–Hydrogen Bonding in Pd2, Pt2, PdH and PtH
1980
Structural and Conformational Requirements for High-Affinity Binding to the SH2 Domain of Grb2
1999
Effective core potentials for the cadmium and mercury atoms
1978
Angular momentum dependence of pseudopotentials: calculation of the potential curve for HF
1977
A theoretical investigation of histamine tautomerism
1984
Atomic coreless Hartree–Fock pseudopotentials for atoms K through Zn
1978
Interactions between eight centers are required for chiral recognition
1989
First-principles pseudopotential in the local-density-functional formalism
1979
Relativistic effects in a b i n i t i o effective core potential studies of heavy metal compounds. Application to HgCl2, AuCl, and PtH
1979
A theoretical study of weak complexes of acetylene: An energy decomposition analysis
1986
Electron density redistribution in the stabilization of a molecular stacking complex: The nature and correction of basis set superposition errors
1981
Pseudopotential calculations: some electronic properties of zinc dichloride
1977
EFFECTIVE POTENTIAL METHODS FOR USE IN ELECTRONIC STRUCTURE CALCULATIONS OF LARGE MOLECULES*
1981
The application of an atomic effective potential to the electronic structure and bonding of Si2
1980
Bond angles in disiloxane: A pseudo-potential electronic structure study
1981
Ab-initio calculation, using ab-initio pseudopotentials, of some electronic properties of ethane, methylsilane and disilane
1977
On the use of minimal valence basis sets with the coreless Hartree–Fock effective potential
1980
An investigation of tautomerism in adenine and guanine
1990