A Comparative Study of Electron Densities in Carbon Monoxide Calculated from Conventional ab Initio and Density Functional Methods

A Computational Study of the Isomerization of Prolyl Amides As Catalyzed by Intramolecular Hydrogen Bonding

A Computational Study of the Kinetics of the NO3Hydrogen-Abstraction Reaction from a Series of Aldehydes (XCHO: X = F, Cl, H, CH3)

A Density Functional Study of Methanol Clusters

A Density Functional Theory Study of the Radiation Products of Glycine

article published in 2000

A Non-Born–Oppenheimer Self-consistent Field Method

A Theoretical Study of Spin Trapping by Nitrone: Trapping of Hydrogen, Methyl, Hydroxyl, and Peroxyl Radicals

article

A Theoretical Study of the Effects of Protonation and Deprotonation on Bond Dissociation Energies

scientific article published in 1995

A bond-length-bond-order relationship for intermolecular interactions based on the topological properties of molecular charge distributions

article

A combined quantum mechanics and molecular dynamics study of small Jahn–Teller distorted hydrocarbons: Another difficult test for density-functional theory

scholarly article by Stacey D. Wetmore et al published 22 June 1999 in Journal of Chemical Physics

A comparative study of the hyperfine structures of neutral nitrogen oxides: DFT vs CISD results

A computational investigation into the redox chemistry of Mo- and W-tris(diselenolene) complexes

A density functional theory study of the dimers of HX (X = F, Cl, and Br)

A density functional theory study of the hyperfine structures of the atoms B to O and the species NH2 and NH+3

article

A density functional theory study of the mechanism of the Paal–Knorr pyrrole synthesis

A hybrid quantum mechanical force field molecular dynamics simulation of liquid methanol: Vibrational frequency shifts as a probe of the quantum mechanical/molecular mechanical coupling

article

A localized electrons detector for atomic and molecular systems

A quantum mechanical explanation for Hund's multiplicity rule

scientific article published in Nature

A simple representation of energy matrix elements in terms of symmetry-invariant bases

A spin-density polarization index

A theoretical investigation of the 1,3-migration in allylperoxyl radicals

scientific article published in 1993

A theoretical investigation of the structures and properties of peroxyl radicals

scientific article published in 1990

A theoretical study of 5-halouracils: electron affinities, ionization potentials and dissociation of the related anions

A theoretical study of the change in homolytic bond dissociation energy on conversion of A-B to A-B+H

article published in 1989

A theoretical study of the fluorine valence shell in methyl fluoride

A theoretical study of the structure and conductivity of polycytosineacetylene

AB initio calculations of 2H and 14N quadrupolar coupling constants in hydrogen bonded dimers

Ab initio and molecular dynamics study of dibenzotricyclic calcium antagonists: A rigid model approach

Ab initio studies of reactions of hydroxyl radicals with fluorinated ethanes

Ab-initio molecular orbital study of the cis/trans conformations of the peptide bond

Addition vs Abstraction Reactions of the Methyl Radical with Nitrones, Alkenes, Aldehydes, and Imines

article

Additivity model calculations of UHF spin densities and charge densities in methyl-substituted radical cations

article

Alkoxy radicals in the gaseous phase: β-scission reactions and formation by radical addition to carbonyl compounds

article

An Atoms in Molecules Study of the Halogen Resonance Effect

An Evaluation of Various Computational Methods for the Treatment of Organoselenium Compounds

article

An Introduction to the Quantum Theory of Atoms in Molecules

An ab initio SCF calculation of the effect of water-anion and water-cation interactions on the vibrational frequencies of water

article

An ab initio study of model SN2 reactions with inclusion of electron correlation effects through second-order Moeller-Plesset perturbation calculations

article

An orbital-based density difference index for the comparison of electron density distributions

Angular aspects of electron correlation and the Coulomb hole

article

Angular aspects of electron correlation and the Coulomb hole. II. The 2 1S and the 2 3S excited states of helium

Angular aspects of exchange correlation and the fermi hole

Assessment of Several DFT Functionals in Calculation of the Reduction Potentials for Ni–, Pd–, and Pt–Bis-ethylene-1,2-dithiolene and -Diselenolene Complexes

Atomic and group electronegativities from the electron-density distributions of molecules

scientific article published in 1988

Atomic contributions to bond dissociation energies in aliphatic hydrocarbons

Atomic energy analysis of cooperativity, anti-cooperativity, and non-cooperativity in small clusters of methanol, water, and formaldehyde

article published in 2015

Atomic orbital populations and atomic charges from self-consistent field molecular orbital wavefunctions

article

Balancing Exchange Mixing in Density-Functional Approximations for Iron Porphyrin

article published in 2015

Bond critical points in the electronic structures of the main group diatomic hydrides of lithium through bromine

scholarly article by Russell J. Boyd & Kenneth E. Edgecombe published June 1987 in Journal of Computational Chemistry

Bond length and the electron density at the bond critical point: X–X, Z–Z, and C–Z bonds (X = Li‐F, Z = Na‐Cl)

CaOH has a second linear structure HCaO

article

Calculation of Quadrupole Moments of Polycyclic Aromatic Hydrocarbons: Applications to Chromatography

Can correlation bring electrons closer together?

article published in 2009

Catalysis Mediated by Hydrogen Bonding: A Computational Study of the Aminolysis of 6-Chloropyrimidine

scientific article published in 2000

Changing Weak Halogen Bonds into Strong Ones through Cooperativity with Beryllium Bonds

scientific article published on 30 May 2014

Characterization of a Closed-Shell Fluorine−Fluorine Bonding Interaction in Aromatic Compounds on the Basis of the Electron Density

Characterization of the bond between hydrogen and the non-nuclear attractor in anionic water clusters

Charge and intracule densities in singly excited heliumlike ions

Charge development at the transition state: a second-order Moeller-Plesset perturbation study of gas-phase SN2 reactions

article

Chelotropic reactions: The thermal destruction of diazirine

Cleavage of neutral alkenes and alkene radical cations; hybrid Hartree-Fock/density functional theory results

Coming to Grips with N−H···N Bonds. 1. Distance Relationships and Electron Density at the Bond Critical Point

Coming to Grips with N−H···N Bonds. 2. Homocorrelations between Parameters Deriving from the Electron Density at the Bond Critical Point1

Competing nitrile hydratase catalytic mechanisms: Is cysteine-sulfenic acid acting as a nucleophile?

article

Computational Examination of (4 + 3) versus (3 + 2) Cycloaddition in the Interception of Nazarov Reactions of Allenyl Vinyl Ketones by Dienes

article by Zhe Li et al published 9 December 2015 in Journal of Organic Chemistry

Computational Study of Engineered Cytochrome P450-Catalyzed C-H Amination: The Origin of the Regio- and Stereoselectivity

scientific article published on 13 November 2017

Computational insights into the suicide inhibition of Plasmodium falciparum Fk506-binding protein 35.

scientific article published on 31 May 2015

Cooperativity between hydrogen bonds and beryllium bonds in (H2O)nBeX2 (n = 1–3, X = H, F) complexes. A new perspective

article

Crystal chemistry of tetraradial species. Part 10. Tilting at windmills: conformations of the tetraphenyl species ZPh40, ±1 (Z = B, C, N)

article

Density Functional Study of the Proline-Catalyzed Direct Aldol Reaction

Density Functional Theory Study of BF3-Mediated Additions of Enols and [(Trimethylsilyl)oxy]alkenes to an Oxyallyl Cation: Homologous Mukaiyama Reactions

article

Density difference representation of the charge clouds of the monatomic ions of the alkali halides

Density functional theory study of the reaction mechanism and energetics of the reduction of hydrogen peroxide by ebselen, ebselen diselenide, and ebselen selenol.

scientific article published on 4 April 2007

Diazasilene (SiNN): a comparative study of electron density distributions derived from Hartree-Fock, second-order Moller-Plesset perturbation theory, and density functional methods

Dramatic substituent effects on the mechanisms of nucleophilic attack on Se-S bridges.

scientific article

Effect of Amino Acid Ligands on the Structure of Iron Porphyrins and Their Ability to Bind Oxygen

Effect of Counterions on the Protonation State in a Poly(G)–Poly(C) Radical Cation

article

Effect of Sr2+association on the tautomerization processes of uracil and its dithio- and diseleno-derivatives

article

Effect of an adding radical's electronegativity on the geometries and formation energies of nitroso spin adducts

Effect of substituents on the GPx-like activity of ebselen: steric versus electronic

scientific article

Effects of Alkyl Substituents on the Excited States of Naphthalene: Semiempirical Study

Effects of electron correlation on the series C2HnF6-n (n = 0-6): geometries, total energies, and C-C and C-H bond dissociation energies

Electron Densities of Homonuclear Diatomic Molecules As Calculated from Density Functional Theory

Electron Densities of Several Small Molecules As Calculated from Density Functional Theory

Electron correlation effects in the Rydberg-like 33D and 31D states of helium-like ions

article published in 1993

Electron correlation, isoelectronic, isonuclear, spin, and excitation aspects of Politzer–Parr partitioning

Electronegativities of the elements from a nonempirical electrostatic model

article

Electronegativity and Hardness of Disjoint and Transferable Molecular Fragments

Electronic and structural properties of borazine and related molecules

article

Electronic energy changes associated with Guanine quadruplex formation: an investigation at the atomic level

scientific article published on August 2010

Electronic structure calculations of hydrocarbon radical cations: a density functional study

scientific article published in 1993

Electronic structures of the bound excited quartet states of the helium anion

article by Jose M Mercero et al published 1 December 1999 in Physical Review A

Electronically excited states of chlorine monofluoride: A multi-reference configuration interaction study

Energy component analysis of the Jahn–Teller effect in the methane radical cation

Evaluation of Effective Core Potentials and Basis Sets for the Prediction of the Geometries of Alkyltin Halides

Extended Weak Bonding Interactions in DNA: π-Stacking (Base−Base), Base−Backbone, and Backbone−Backbone Interactions†

article

Factors controlling extremely strong AAA-DDD triply hydrogen-bonded complexes

Fermi and Coulomb correlations in the 21 S state of the helium isoelectronic sequence

article

Fluorine−Fluorine Spin−Spin Coupling Constants in Aromatic Compounds: Correlations with the Delocalization Index and with the Internuclear Separation

Fundamentals in Tin Chemistry

article

Gas-Phase Interaction of Calcium (Ca2+) with Seleno Derivatives of Uracil

scientific article published on 01 June 2008

Geometries, energies and polarities of cyanopolyynes

Group electronegativities from the bond critical point model

article

Homolytic bond-dissociation enthalpies of tin bonds and tin–ligand bond strengths — A computational study

How do nucleophiles accelerate the reactions of dialkylstannylene acetals? The effects of adding fluoride to dialkoxydi-n-butylstannanes

scientific article published on 14 November 2013

Hund’s rule and singlet–triplet energy differences for molecular systems

article published in 1987

Hydrogen Bond Cooperativity in Water Hexamers: Atomic Energy Perspective of Local Stabilities

article

Hydrogen bonding between nitriles and hydrogen halides and the topological properties of molecular charge distributions

Hydrogen-bond mediated catalysis: the aminolysis of 6-chloropyrimidine as catalyzed by derivatives of uracil.

scientific article published in March 2001

Hyperfine Structures of the Series C2HnF5-n, n = 0-5: A Density Functional Theory Study

Identifying similarities and differences between analogous bisdithiolene and bisdiselenolene complexes: A computational study

Interception of Nazarov Reactions of Allenyl Vinyl Ketones with Dienes: (3+2)- versus (4+3)-Cycloaddition and Subsequent Rearrangement

Internal motion and the tunneling rates of CH+4 and CD+4

article

Internal motion of benzene. A molecular dynamics simulation study

article

Intrinsic barriers of some model SN2 reactions: second-order Moeller-Plesset perturbation calculations

scientific article published in 1991

Is the size of an atom determined by its ionization energy?

Kinetics and Thermodynamics of the Monomer−Dimer Equilibria of Dialkoxydibutylstannanes

Lewis Acid-Mediated Cyclization of Allenyl Aryl Ketones

scientific article published on 04 October 2019

Mechanism of the Reduction of an Oxidized Glutathione Peroxidase Mimic with Thiols

Methods in Biocomputational Chemistry: A Lesson from the Amino Acids

Modeling Competitive Reaction Mechanisms of Peroxynitrite Oxidation of Guanine

Modeling the Reduction of Hydrogen Peroxide by Glutathione Peroxidase Mimics

Modeling the reaction mechanisms for redox regulation of protein tyrosine phosphatase 1B activity

Modeling the reaction mechanisms of the amide hydrolysis in an N-(o-carboxybenzoyl)-L-amino acid

scientific article

Modeling the reaction mechanisms of the imide formation in an N-(o-carboxybenzoyl)-L-amino acid

scientific article published in March 2003

Molecular Model with Quantum Mechanical Bonding Information

article

Molecular docking study of macrocycles as Fk506-binding protein inhibitors

scientific article published on 29 April 2015

Molecular structures and excited states of CpM(CO)(2) (Cp = eta(5)-C(5)H(5); M = Rh, Ir) and [Cl(2)Rh(CO)(2)](-). Theoretical evidence for a competitive charge transfer mechanism

scientific article published in March 2002

Multiplicities of ?-ylide ground states: Computational evidence for a breakdown of aromaticity arguments

article

On the choice of the active space and the basis set for MCSCF calculations on small molecules and reactive surfaces

article

On the local representation of the electronic momentum operator in atomic systems.

scientific article published in July 2008

On the possibility of isolating diazirineN-oxides

article published in 1983

On the relationship between the electron-pair distribution function and the correlation energy of an atom

Organotin bond dissociation energies: An interesting challenge for contemporary computational methods

article

Photoelectron spectra of diazabasketene, diazadeltacyclene, and related polycyclic cis-azoalkanes

article published in 1976

Properties of Transition Species in the Reaction of Hydroxyl with Ethane from ab Initio Calculations and Fits to Experimental Data

article

Protonation and Deprotonation Effects on the Chemistry of the Third-Row Elements: Homolytic versus Heterolytic Cleavage

article

QTAIM study of an alpha-helix hydrogen bond network.

scientific article published in August 2009

Quantum Mechanical Approaches to Selenium Biochemistry

Radial moments of the electron density: Gas phase results and the effects of solvation

Reaction of group 16 analogues of ethoxyquin with hydrogen peroxide: A computational study

Recent applications of density functional theory calculations to biomolecules

Recombination of methyl radicals: ab initio potential and transition-state theory calculations

Reduction of hydrogen peroxide by glutathione peroxidase mimics: reaction mechanism and energetics

scientific article published in February 2010

Relative sizes of high and low spin states of atoms

scientific article published in Nature

Reply to the “Comment on 'Theoretical Study of Polaron Formation in Poly(G)–Poly(C) Cations'”

Revealing unexpected mechanisms for nucleophilic attack on S-S and Se-Se bridges.

scientific article published on 29 January 2013

Re‐examination of the hyperfine structure of 14NH2

article by Jing Kong et al published March 1995 in Journal of Chemical Physics

Richard (Rick) Francis Langler Memorial Issue

article published in 2015

Role of fluoride in accelerating the reactions of dialkylstannylene acetals

scientific article

Scaling in the S and P states of the helium isoelectronic sequence

Secondary H/D isotope effects and transition state looseness in nonidentity methyl transfer reactions. Implications for the concept of enzymic catalysis via transition state compression

article published in 1993

Selenium stories

article published in 2011

Self-Assembling ADADA Helices Formed by Hydrogen Bonding

Singlet-triplet energy component differences in homonuclear diatomics: A multi-reference configuration interaction study of Hund's rule

article

Six questions on topology in theoretical chemistry

article published in 2015

Spin density distributions in radical anions of heterocyclic amine N-oxides

Spin density distributions in some methyl substituted radical anions and cations

Stabilizing effect of solvent and guest residue amino acids on a model alpha-helix peptide

Statistical electron correlation coefficients for 29 states of the heliumlike ions

Stereoselectivity of nucleophilic addition to substituted cyclohexanones: a structure and charge density study

article

Structure of PLi4 and Its Comparison with SiLi4, CLi4, and Li4: The Importance of Li-Li Interactions

Structure sensitivity and cluster size convergence for formate adsorption on copper surfaces: A DFT cluster model study

article

Sulfur-sulfur bond lengths, or can a bond length be estimated from a single parameter?

article

Systematic Study of the Performance of Density Functional Theory Methods for Prediction of Energies and Geometries of Organoselenium Compounds

Tautomeric Equilibria of Hydroxypyridines in Different Solvents: An ab Initio Study

The 28-Electron Tetraatomic Molecules:  N4, CN2O, BFN2, C2O2, B2F2, CBFO, C2FN, and BNO2. Challenges for Computational and Experimental Chemistry

The 2Σ+ states of HBeO, HMgO, and HCaO

The Hydrated Electron as a Pseudo-Atom in Cavity-Bound Water Clusters

article by Alexis Taylor et al published May 2007 in Journal of Chemical Theory and Computation

The Importance of the MM Environment and the Selection of the QM Method in QM/MM Calculations: Applications to Enzymatic Reactions

scientific article published on 17 July 2015

The Spin Dependence of the Spatial Size of Fe(II) and of the Structure of Fe(II)-Porphyrins

The acidity of β-phosphoglucomutase monofluoromethylenephosphonate ligands probed by NMR spectroscopy and quantum mechanical methods

The calculation of accurate 17O hyperfine coupling constants in the hydroxyl radical: A difficult problem for current quantum chemical methods

article

The catalytic formation of leukotriene C4: a critical step in inflammatory processes.

scientific article

The effect of a neon matrix on the hyperfine structure of CH+4. A model study

article

The effect of electron correlation on one-electron distributions

The effect of electron correlation on one-electron properties in the 2 3S and 2 1S excited states of the helium atom

The effect of electron correlation on the electron density distributions of molecules: Comparison of perturbation and configuration interaction methods

The effect of electron correlation on the topological and atomic properties of the electron density distributions of molecules

The effect of multiplicity on the size of iron(II) and the structure of iron(II) porphyrins

scientific article published on September 2010

The effect of protonic motion on the electronic properties of hydrogen-bonded complexes

The first example of a cage critical point in a single ring: A novel twisted α-helical ring topology

article by Norberto Castillo et al published June 2005 in Chemical Physics Letters

The first‐order Jahn–Teller distortion and the symmetry of the electron density in the BH+3 radical

The host–guest inclusion complex of p-chlorophenol inside α-cyclodextrin: An atoms in molecules study

The interactions between alkali metals and C2H2. Density functional theory as an analytic tool

The localized electrons detector as an ab initio representation of molecular structures

article

The one-electron oxidation of a dithiolate molecule: The importance of chemical intuition

The one-electron reduction of dithiolate and diselenolate ligands

scientific article published in June 2014

Theoretical Investigations on the Reaction of Monosubstituted Tertiary-Benzylamine Selenols with Hydrogen Peroxide

article

Theoretical Studies of the Radiation Products of Hydroxyproline

Theoretical Study of Polaron Formation in Poly(G)−Poly(C) Cations

Theoretical Study of the Effects of Protonation and Deprotonation on Bond Dissociation Energies of Second-Row Elements: Comparison with First-Row Elements

scientific article published in 1997

Theoretical Study of the Thermolysis of β-Hydroxyl Aldehydes

Theoretical studies of the cross-linking mechanisms between cytosine and tyrosine

scientific article published in March 2002

Theoretical study of metastable N2CO isomers. New candidates for high energy materials?

article

Theoretical study on the mechanism of iridium-catalyzed γ-functionalization of primary alkyl C–H bonds

scholarly article by Zhe Li et al published December 2016 in Canadian Journal of Chemistry

Topological evidence for an N?N bond incis-1,2-dinitrosoethene: The remarkable structure of the di-N-oxide of 1,2-diazacyclobutadiene

Torquoselectivity in the Nazarov Reactions of Allenyl Vinyl Ketones

scientific article published on 05 January 2015

Transition-state electronic structures in SN2 reactions

scientific article published in 1989

Validation of a computational scheme to study 15N and 13C nuclear shielding constants

Visualizing Internal Stabilization in Weakly Bound Systems Using Atomic Energies: Hydrogen Bonding in Small Water Clusters

scholarly article by Laura Albrecht & Russell J. Boyd published 10 April 2012 in Journal of Physical Chemistry A

cis-Azoxyalkanes. III. Dichotomy in the thermal stability of azo- and azoxyalkanes

scientific article published in 1972

van der Waals Complexes of Water with Oxygen and Nitrogen: Infrared Spectra and Atmospheric Implications

article