Standout Papers
Citation Impact
Citing Papers
Comprehensive computational design of ordered peptide macrocycles
2017 StandoutScienceNobel
Copper-free click chemistry in living animals
2010 StandoutNobel
Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints
2003
Molecular Single‐Bond Covalent Radii for Elements 1–118
2008 Standout
Theoretical Chemistry of Gold
2004 Standout
High-resolution crystal structure of human protease-activated receptor 1
2012 StandoutNatureNobel
Unidirectional molecular motor on a gold surface
2005 StandoutNatureNobel
Empirical force fields for biological macromolecules: Overview and issues
2004
Irritant-evoked activation and calcium modulation of the TRPA1 receptor
2020 StandoutNatureNobel
CHARMM general force field: A force field for drug‐like molecules compatible with the CHARMM all‐atom additive biological force fields
2009 Standout
Crystalline molecular machines: function, phase order, dimensionality, and composition
2011
Structure and function of an irreversible agonist-β2 adrenoceptor complex
2011 StandoutNatureNobel
electronic Ligand Builder and Optimization Workbench(eLBOW): a tool for ligand coordinate and restraint generation
2009
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
2006 Standout
TRPV1 structures in nanodiscs reveal mechanisms of ligand and lipid action
2016 StandoutNatureNobel
Structural Variations and Bonding in Gold Halides: A Quantum Chemical Study of Monomeric and Dimeric Gold Monohalide and Gold Trihalide Molecules, AuX, Au2X2, AuX3, and Au2X6 (X=F, Cl, Br, I)
2001
Cu-free click cycloaddition reactions in chemical biology
2010 StandoutNobel
Structure and dynamics of the M3 muscarinic acetylcholine receptor
2012 StandoutNatureNobel
An overview of N-heterocyclic carbenes
2014 StandoutNature
Reactivity of Biarylazacyclooctynones in Copper-Free Click Chemistry
2012 StandoutNobel
Some aspects of the chemistry of silylidene-phosphanes and -arsanes
1995
A Reversible, Unidirectional Molecular Rotary Motor Driven by Chemical Energy
2005 StandoutScienceNobel
Pushing the frontiers of density functionals by solving the fractional electron problem
2021 StandoutScienceNobel
Rotational Reorganization of Doped Cholesteric Liquid Crystalline Films
2006 StandoutNobel
Reversible Three-State Switching of Luminescence: A New Twist to Electro- and Photochromic Behavior
2006 StandoutNobel
Rotational analysis of the A ← X system of C2H
1985 StandoutNobel
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
ReaxFF: A Reactive Force Field for Hydrocarbons
2001 Standout
Low-co-ordination arsenic and antimony compounds: synthesis and characterisation of 2-arsa- and 2-stiba-1,3-dionatolithium(I) complexes, [Li{OC(R)EC(R)O}L](E = As or Sb; R = But, C6H2Pri 3-2,4,6 or C6H2But 3-2,4,6; L = Et2O or MeOCH2CH2OMe)
1996
Practical Aspects of Computational Chemistry
2009
A π, τ, π/2 type pulse sequence method for the determination of T1 in rotational transitions
1975
Evaluation of Molecular Quadrupole Moments from Broadening of Microwave Spectral Lines. I. Measurements
1968
Molecular Crystals with Moving Parts: Synthesis, Characterization, and Crystal Packing of Molecular Gyroscopes with Methyl-Substituted Triptycyl Frames
2004
Molecular mechanics. The MM3 force field for alkenes
1990
Benchmark Thermochemistry of the CnH2n+2 Alkane Isomers (n = 2−8) and Performance of DFT and Composite Ab Initio Methods for Dispersion-Driven Isomeric Equilibria
2009
Catalytic iron-carbene intermediate revealed in a cytochrome c carbene transferase
2018 StandoutNobel
Stable Carbenes
1999 Standout
CHARMM Additive All-Atom Force Field for Acyclic Polyalcohols, Acyclic Carbohydrates, and Inositol
2009
Experimental and theoretical molecular force fields of polyenes in the light of the amplitude mode theory
1989
Molecular “Compasses” and “Gyroscopes.” III. Dynamics of a Phenylene Rotor and Clathrated Benzene in a Slipping-Gear Crystal Lattice
2002
Transition-Metal-Substituted Acyl Phosphanes and Phosphaalkenes. 33.1 Transition-Metal-Substituted Arsaalkenes. 3.2 Reactivity of Metallodisilylphosphanes and -arsanes (η5-C5Me5)(CO)2M−E(SiMe3)2 (M = Fe, Ru; E = P, As) toward Carbon Disulfide. Formation of Metallophosphaalkenes, Metalloarsaalkenes, and 1,3,4-Thiadiphospholes
1997
Potential function of internal rotation for isoprene from ab initio calculations and experimental data
1985
Molecular Compasses and Gyroscopes. II. Synthesis and Characterization of Molecular Rotors with Axially Substituted Bis[2-(9-triptycyl)ethynyl]arenes
2002
A molecular mechanics force field for NAD+ NADH, and the pyrophosphate groups of nucleotides
1997
Importance of Correlated Motions on the Low Barrier Rotational Potentials of Crystalline Molecular Gyroscopes
2007
Development of density functionals for thermochemical kinetics
2004
Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
1996 Standout
Optimizing rotary processes in synthetic molecular motors
2009 StandoutNobel
Evaluation of Molecular Quadrupole Moments from Broadening of Microwave Spectral Lines. II. Calculation of the Quadrupole Moments and Discussion
1968
Contributions to the Chemistry of Boron, 214. Synthesis and Reaction Chemistry of Aminophosphanylboranes
1993
The VA and VCD spectra of various isotopomers of l-alanine in aqueous solution
2002
Conformational Stabilization by Intramolecular OH···S and CH···O Interactions in 2-(Methylthio)ethanol. Matrix-Isolation Infrared Spectroscopy and ab Initio MO Calculations
1997
Artificial Molecular Rotors
2005
Cross-correlation trajectory study of V–V energy transfer in HF–HF and DF–DF
1980 StandoutNobel
Fluorine‐Stabilized Sulfur–Carbon Multiple Bonds
1991
Convergence acceleration of iterative sequences. the case of scf iteration
1980 Standout
Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements
1982 StandoutNobel
Observation of the controlled assembly of preclick components in the in situ click chemistry generation of a chitinase inhibitor
2013 StandoutNobel
Molecular Compasses and Gyroscopes: Engineering Molecular Crystals with Fast Internal Rotation
2003
Amphidynamic Character of Crystalline MOF-5: Rotational Dynamics of Terephthalate Phenylenes in a Free-Volume, Sterically Unhindered Environment
2008 StandoutNobel
Long-range interactions and molecular dynamics of polyenes: Polyacetylene
1989
The path of chemical reactions - the IRC approach
1981 StandoutNobel
Fluorine in Pharmaceuticals: Looking Beyond Intuition
2007 StandoutScience
Infrared Spectra and DFT Calculations for the Gold Hydrides AuH, (H2)AuH, and the AuH3 Transition State Stabilized in (H2)AuH3
2002
An Allene‐analogous Boranylidenephosphane with BP Double Bond: 1,1‐Diethylpropyl(2,2,6,6‐tetramethylpiperidino)‐boranylidenephosphane‐P‐pentacarbonylchromium
1990
A Redox-Active Bistable Molecular Switch Mounted inside a Metal–Organic Framework
2016 StandoutNobel
First structural characterization of silicon–arsenic and silicon–phosphorus multiple bonds in silylated silylidene-arsanes and -phosphanes; X-ray structure of a tellura-arsasilirane derivative
1995
The First Distibabutadiene: Synthesis and Structure of trans‐1,4‐Bis(trimethylsiloxy)‐1,4‐bis(2,4,6‐tri‐tert‐butylphenyl)‐2,3‐distibabutadiene
1995
Transition Metal‐Substituted Arsaalkenes, II. Synthesis, Structure and Reactivity of the Arsaalkenes RAs=C(NMe2)2 [R = Me3Si, (η5‐C5Me5)(CO)2Fe] and the 1,2‐Dihydroarsete (η5‐C5Me5)(CO)2‐Fe
1996
Electrochemically addressable trisradical rotaxanes organized within a metal–organic framework
2015 StandoutNobel
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Conjugation length dependence of Raman scattering in a series of linear polyenes: Implications for polyacetylene
1991 StandoutNobel
Progress in Modeling of Protein Structures and Interactions
2005 StandoutScienceNobel
Electrostatic interaction of a solute with a continuum. Improved description of the cavity and of the surface cavity bound charge distribution.
1987
Molecular Quadrupole Moments for the Series of Fluoro- and Chlorobenzenes
1996
General Internal Motion of Molecules, Classical and Quantum-Mechanical Hamiltonian
1968
Dynamics of hydrogen bond exchange in carboxylic acid dimers
1981 StandoutNobel
The Chemistry of ArsenicCarbon Multiple Bonds: Arsaalkenes and Arsaalkynes
1996
A semiclassical theory for spectral line broadening in molecules
1976
Infrared and Raman spectra of t r a n s,t r a n s-1,3,5,7-octatetraene and normal-coordinate analysis based on a b i n i t i o molecular orbital calculations
1988
Semiclassical theory of the effects of collisions between rotors on molecular spectral line shapes. I
1977 StandoutNobel
Transition-state optimization on free energy surface: Toward solution chemical reaction ergodography
1998
Electrostatic Basis for Enzyme Catalysis
2006 StandoutNobel
MCPB.py: A Python Based Metal Center Parameter Builder
2016
Density Functional Study and Normal-Mode Analysis of the Bindings and Vibrational Frequency Shifts of the Pyridine−M (M = Cu, Ag, Au, Cu+, Ag+, Au+, and Pt) Complexes
2002
Semiclassical theory of the effects of collisions between rotors on molecular spectral lineshapes. II. Calculations for several systems
1977 StandoutNobel
CHARMM Additive All-Atom Force Field for Glycosidic Linkages between Hexopyranoses
2009
The molecular structure of naphthalene by electron diffraction
1981
π-Bonding and the Lone Pair Effect in Multiple Bonds between Heavier Main Group Elements
1999 Standout
The silicon analog of benzene–hexasilabenzene (Si6H6)
1986
Coupled electron pair calculations for R-C E molecules (E = N, P, As or Sb)
1992
Fine Tuning of the Rotary Motion by Structural Modification in Light-Driven Unidirectional Molecular Motors
2006 StandoutNobel
Color center laser spectroscopy of vibrationally excited C2H
1987 StandoutNobel
Efficient Templated Synthesis of Donor−Acceptor Rotaxanes Using Click Chemistry
2006 StandoutNobel
Quantum Mechanical Continuum Solvation Models
2005 Standout
The measurement and interpretation of T1 and T2 in the inversion doublets of 15NH3 and the rotational transitions in OCS
1976
The effective fragment model for solvation: Internal rotation in formamide
1996
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
1996 Standout
Nucleophilic substitution rates and solubilities for methyl halides in seawater
1993 StandoutNobel
Contributions to the chemistry of boron, 188. Synthesis and Structures of New 1,3,2,4‐Diphosphadiboretanes
1988
Effects of Rotational Symmetry Order on the Solid State Dynamics of Phenylene and Diamantane Rotators
2005
The isomers of silacyclopropane
1980 Standout
Metalloarsaalkene [(η5-C5Me5)(CO)2FeAs=C(NMe2)2] as a Ligand in Carbonylchromium, -iron, and -nickel Complexes
1998
Control of Surface Wettability Using Tripodal Light-Activated Molecular Motors
2014 StandoutNobel
Structures, vibrational absorption and vibrational circular dichroism spectra of L-alanine in aqueous solution: a density functional theory and RHF study
2000
A Switchable Molecular Rotator: Neutron Spectroscopy Study on a Polymeric Spin-Crossover Compound
2012 StandoutNobel
Experimental Evidence for Intramolecular Blue-Shifting C−H···O Hydrogen Bonding by Matrix-Isolation Infrared Spectroscopy
2003 StandoutNobel
Hydride und Iodide des Goldes
2002
The Gold Dihydride Molecule, AuH2: Calculations of Structure, Stability, and Frequencies, and the Infrared Spectrum in Solid Hydrogen
2004
The fluorine effect on the stability of phosphaalkenes, phosphasilenes, oxophosphane, thioxophosphane and their rearranged isomers
1997
Molecular-Level Organization of Saturated and Polyunsaturated Fatty Acids in a Phosphatidylcholine Bilayer Containing Cholesterol
2004
Molecular Compasses and Gyroscopes with Polar Rotors: Synthesis and Characterization of Crystalline Forms
2003
Boron‐Phosphorus Compounds and Multiple Bonding
1990
The molecular Zeeman effect in diamagnetic molecules and the determination of molecular magnetic moments (gvalues), magnetic susceptibilities, and molecular quadrupole moments
1971
Gold Hydrides AuH and (H2)AuH and the AuH3 Transition State Stabilized in (H2)AuH3: Infrared Spectra and DFT Calculations
2001
Ring Strain Energy in the Cyclooctyl System. The Effect of Strain Energy on [3 + 2] Cycloaddition Reactions with Azides
2009
Works of James E. Boggs being referenced
Collision Broadening of Rotational Absorption Lines. IV. Pressure Broadening of the Ammonia Inversion Spectrum
1969
Anharmonic force field, structure, and thermochemistry of CF2 and CCl2Electronic supplementary information (ESI) available: Force constants and thermochemical properties of CF2 and CCl2. See http://www.rsc.org/suppdata/cp/b2/b202865d/
2002
Investigation of the basis of the valence shell electron pair repulsion model by ab initio calculation of geometry variations in a series of tetrahedral and related molecules
1979
Microwave Spectrum, Dipole Moment, and Ring-Puckering Vibration of Vinylene Carbonate
1966
Structure and Reactions of Methylenesulfur Tetrafluoride
1979
Microwave Linewidths of OCS and Some Symmetric-Top Molecules
1966
Structures and conformations of cyclopentane, cyclopentene, and cyclopentadiene
1983
Struktur und Reaktionen von Methylenschwefeltetrafluorid
1979
The Solubility of Some Chloromethanes in Water
1958
Structures of some fluorinated benzenes determined by ab initio computation
1982
Two approaches to the computational determination of molecular structure: the torsional angle in tolane and the effect of fluorination on the structure of oxirane
1989
Lowest Singlet and Triplet States of Copper, Silver, and Gold Trihydrides: an ab Initio Study
2001
Molecules MH3 (M = Cr, Mo, W) Are Pyramidal: CCSD(T) Ab Initio Study of Structure and Vibrational Dynamics
2000
Structural determination of a recalcitrant molecule (S2F4)
1983
Trends in structure and reactivity of group 15 alkyls, alkylidenes, and alkylidynes
1987
The structure of naphthalene
1981
Structure and conformations of cyclohexene,1,4-cyclohexadiene, and 1,3-cyclohexadiene
1981
Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene
1983
Scaled quantum mechanical (SQM) force field and vibrational assignment for hexatriene
1987
The molecular structures of methylcyclopropane, cyclopropylamine and cyclopropyl lithium
1978
Phosphasilene (HPSiH2) and its valence isomers. A theoretical study
1985
Geometries and rotation barriers of 2-methyl-1,3-butadiene and of 2,3-dimethyl-1,3-butadiene by ab initio gradient calculation
1984
Collision Broadening of Rotational Absorption Lines. II. Self-Broadening of Symmetric-Top Molecules
1967
Theoretical modeling of the diphosphene (HP=PH) ligand
1983
The nature of the sulfur-carbon triple bond
1984
Structure and conformation of cyclopentene, cycloheptene and trans-cyclooctene
1998
Theoretical prediction of vibrational spectra. 1. The in-plane force field and vibrational spectra of pyridine
1984
Production of a boraphosphene (RB:PR') in the vapor phase by thermolysis of a sterically encumbered diphosphadiboretane
1986
Multiple lines of conical intersections and nondegenerate ground state in T⊗t2 Jahn–Teller systems
2000
Theoretical equilibrium geometry, vibrational frequencies and the first electronic transition energy of HCC
1983
Participation of silicon d orbitals in bonding as determined from the geometric and electronic structures of cyclopropylsilane and vinylsilane
1979
Effect of collision-induced phase shifts on the linewidths and line shifts of rotational spectral lines
1977
Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives
1979 Standout
Ab initio calculation of amine out‐of‐plane angles
1985
Collision Broadening of Rotational Absorption Lines. III. Broadening by Linear Molecules and Inert Gases and the Determination of Molecular Quadrupole Moments
1968
Jahn−Teller Effect in VF3
1999
Theoretical prediction of vibrational spectra: The out-of-plane force field and vibrational spectra of pyridine
1985
IUPAC Critical Evaluation of Thermochemical Properties of Selected Radicals. Part I
2005
Collision Broadening of Rotational Absorption Lines. I. Theoretical Formulation
1967