Standout Papers
Citation Impact
Citing Papers
Single-molecule strong coupling at room temperature in plasmonic nanocavities
2016 StandoutNature
Single-crystal x-ray diffraction structures of covalent organic frameworks
2018 StandoutScienceNobel
Why ion pair reversal by protein engineering is unlikely to succeed
1988 StandoutNatureNobel
Strain-promoted double-click reaction for chemical modification of azido-biomolecules
2010
Reactivity of Biarylazacyclooctynones in Copper-Free Click Chemistry
2012 StandoutNobel
A first-order liquid–liquid phase transition in phosphorus
2000 StandoutNatureNobel
Magnetic Spin Susceptibility of AsF 5
1978 StandoutNobel
Ball-, Bowl-, and Belt-Shaped Conjugated Systems and Their Complexing Abilities: Exploration of the Concave−Convex π−π Interaction
2006
Dipoles localized at helix termini of proteins stabilize charges.
1991 StandoutNobel
Energetics of the Catalytic Reaction of Ribonuclease A: A Computational Study of Alternative Mechanisms
1998 StandoutNobel
Solvation energy in protein folding and binding
1986 StandoutNature
High-Resolution Electronic Absorption Spectra of Diazanaphthalenes in the Vapor Phase
1970
The Validity of the "Diradical" Hypothesis: Direct Femtoscond Studies of the Transition-State Structures
1994 StandoutScienceNobel
Gaussian-3 (G3) theory for molecules containing first and second-row atoms
1998 StandoutNobel
Gaussian-2 theory for molecular energies of first- and second-row compounds
1991 StandoutNobel
Propellanes—From a Chemical Curiosity to “Explosive” Materials and Natural Products
2016
Stereocontrolled Synthesis of a Nonracemic Vitamin B12 A−B-Semicorrin
1997 StandoutNobel
Macroscopic Separation of Dense Fluid Phase and Liquid Phase of Phosphorus
2004 StandoutScienceNobel
Isomeric structures of protonated carbon dioxide
1978 StandoutNobel
Classical Electrostatics in Biology and Chemistry
1995 StandoutScience
Die Erhaltung der Orbitalsymmetrie
1969 StandoutNobel
Apparent NAC Effect in Chorismate Mutase Reflects Electrostatic Transition State Stabilization
2003 StandoutNobel
Quantum mechanical polarizable force field (QMPFF3): Refinement and validation of the dispersion interaction for aromatic carbon
2006
Orbital Symmetry Control of Chemical Reactions
1970 StandoutScienceNobel
The Conservation of Orbital Symmetry
1969 StandoutNobel
Experimentally-Based Recommendations of Density Functionals for Predicting Properties in Mechanically Interlocked Molecules
2008 StandoutNobel
Ground- and Excited-State Reactions of Norbornene and Isomers: A CASSCF Study and Comparison with Femtosecond Experiments
1999 StandoutNobel
The electronic spectrum of cinnoline vapor
1967
Enzymatic construction of highly strained carbocycles
2018 StandoutScienceNobel
Remarkable patterns of surface water ordering around polarized buckminsterfullerene
2011 StandoutNobel
Dynamics of interaction of H2 and D2 with Ni(110) and Ni(111) surfaces
1985 StandoutNobel
Computer simulations of protein functions: Searching for the molecular origin of the replication fidelity of DNA polymerases
2005 StandoutNobel
Overlong CC Single Bonds
1997
Theoretical study of the C–H bond dissociation energy of acetylene
1989 StandoutNobel
Time resolved emission from intermediate strong coupling states in quinoxaline vapor
1973 StandoutNobel
Quantum theory of molecular electronic structure
1980
Protein Control of Redox Potentials of Iron−Sulfur Proteins
1996 StandoutNobel
Synthesis, Characterization, and Theory of [9]-, [12]-, and [18]Cycloparaphenylene: Carbon Nanohoop Structures
2008 StandoutNobel
Theoretical Organometallic Chemistry
1981 StandoutScienceNobel
Electrostatic Basis for Enzyme Catalysis
2006 StandoutNobel
Why gold is the noblest of all the metals
1995 StandoutNature
Computer simulations of enzyme catalysis: Finding out what has been optimized by evolution
1998 StandoutNobel
Influence of Constitution and Charge on Radical Pairing Interactions in Tris-radical Tricationic Complexes
2016 StandoutNobel
Computer Simulation Studies of the Catalytic Mechanism of Human Aldose Reductase
2000 StandoutNobel
Converting conformational changes to electrostatic energy in molecular motors: The energetics of ATP synthase
2003 StandoutNobel
Molecular Conformation of Benzylideneanilines
1971
A theoretical study of the interaction of N2 with water molecules. (H2O)n:N2, n=1–8.
1984
Generalized Gradient Approximation Made Simple
1996 Standout
Structure and orientation of organic molecules on metal surfaces
1992
Origin of the Catalytic Power of Acetylcholinesterase: Computer Simulation Studies
1998 StandoutNobel
Simulation of enzyme reactions using valence bond force fields and other hybrid quantum/classical approaches
1993 StandoutNobel
Research Development on Sodium-Ion Batteries
2014 Standout
Quantum Mechanical Continuum Solvation Models
2005 Standout
Role of Frontier Orbitals in Chemical Reactions
1982 StandoutScienceNobel
Radiative and radiationless transition phenomena in 1,4-, 1,3-, and 1,2-diazanaphthalene vapors
1974 StandoutNobel
Cycloheptatriene and fulvene Cr(CO)3 complexes
1978 StandoutNobel
Interpretation of electronic spectra by configuration analysis: Absorption spectra of azanaphthalenes
1972
Dispersed Polaron Simulations of Electron Transfer in Photosynthetic Reaction Centers
1989 StandoutScienceNobel
Calculations of electrostatic interactions in biological systems and in solutions
1984 StandoutNobel
The Nature of the Long Bond in 3,8-Dichloro-1,1,2,2-tetraphenylcyclobuta[b]naphthene
1998 StandoutNobel
Energy considerations show that low-barrier hydrogen bonds do not offer a catalytic advantage over ordinary hydrogen bonds
1996 StandoutNobel
On the energetics of translocon-assisted insertion of charged transmembrane helices into membranes
2010 StandoutNobel
Polymerization in liquid phosphorus: Simulation of a phase transition
1994
Na3MnZr(PO4)3: A High-Voltage Cathode for Sodium Batteries
2018 StandoutNobel
Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–F
1983 Standout
Works of Massimo Simonetta being referenced
Valence-Bond Theory for Simple Hydrocarbon Molecules, Radicals, and Ions
1968
An ab initio calculation of the dissociation C2H2(1?+) ? C2H(2?+) + H(2S)
1983
The rotational barrier of the allyl anion
1981
Structural investigations in organic molecules and crystals by means of molecular mechanics and x-ray diffraction
1974
Ab initio valence bond calculations. I. Methylene
1973
Quasi-classical trajectory study of the chemisorption of H2 on the Pt(111) surface
1981
Geometry and electronic structure of intimate and solvent-separated ion pairs of fluoromethane in water
1977
EHT study of the dissociative chemisorption of acetylene on the Pt(111) surface
1979
Calculation of electronic spectra of aza-benzenes and aza-naphthalenes by a simplified version of the Pariser- Parr-Pople method
1965
A theoretical study of electrophilic aromatic substitution
1974
Crystal structure of 5,6,11,12-tetradehydrodibenzo[a,e]cyclooctene (sym-dibenzo-1,5-cyclooctadiene-3,7-diyne)
1975
Charge density topological approach to the dinorcaradiene .dblharw. [10]annulene equilibrium in some 11,11-disubstituted 1,6-methano[10]annulenes
1985
ChemInform Abstract: CRYSTAL STRUCTURE OF 5,6,11,12‐TETRADEHYDRODIBENZO(A,E)CYCLOOCTENE (SYM‐DIBENZO‐1,5‐CYCLOOCTADIENE‐3,7‐DIYNE)
1975
Calculated energies and geometries along the reaction path in Cope rearrangements
1968
Ab initio and semiempirical study of the energy and geometry of ion-molecule pairs. 5. Vinyldiazonium cation in vacuo and in solution
1982
Calculation of electronic spectra of aza-benzenes and aza-naphthalenes by the Pariser-Parr-Pople method
1965
Equilibrium [10]annulene .dblarw. bisnorcaradiene. X-ray study of the .beta. form of 11-methyltricyclo[4.4.1.01,6]undeca-2,4,7,9-tetraene-11-carbonitrile at two temperatures
1981
Bond Orbitals and Bond Energy in Elementary Phosphorus
1952
Thermodynamic functions for crystals of “rigid” hydrocarbon molecules: A derivation via the Born-von Karman procedure
1975