0307 Theoretical and Computational Chemistry
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6,7diaza1methoxy 5methyl2, 8dioxabicyclo[3.2.1]oct6ene. An unstable bicyclic precursor of a dioxa carbonyl ylide and carbenes by ylide ring opening Academic Article

7Norbornyl Cation Fact or Fiction? A QTAIMDIVISAB Computational Study Academic Article

IOData
: A python library for reading, writing, and converting computational chemistry file formats and generating input files Academic Article

^{35}Cl SolidState NMR of Halide Ionic Liquids at Ultrahigh Fields Academic Article

A Consistent Reduced Network for HCN Chemistry in Early Earth and Titan Atmospheres: Quantum Calculations of Reaction Rate Coefficients Academic Article

A Hamilton–Jacobi type equation for computing minimum potential energy paths Academic Article

A Hartree–Fock, MP2 and DFT computational study of the structures and energies of ″b2 ions derived from deprotonated peptides. A comparison of method and basis set used on relative product stabilities Academic Article

A New MeanField Method Suitable for Strongly Correlated Electrons: Computationally Facile Antisymmetric Products of Nonorthogonal Geminals Academic Article

A QTAIM and Electron Delocalization Computational Study of tertButylmethylene, Trimethylsilylmethylene, and Trimethylgermylmethylene. A New Method for Unambiguously Characterizing the Bonding between Pairs of Atoms in Reaction Intermediates Academic Article

A Quantitative Scale for the Extent of Conjugation of Substituted Olefines Academic Article

A Quantitative Scale for the Extent of Conjugation of the Amide Bond. Amidity Percentage as a Chemical Driving Force Academic Article

A Raman spectroscopic study of noblegas fluoride adduct formation with bismuth pentafluoride Academic Article

A Raman spectroscopic study of the XeOF4/XeF2 system and the Xray crystal structure of αXeOF4·XeF2 Academic Article

A Straightforward Estimation of Activation and Deactivation Parameters for ATRP Systems from Actual Polymerization Rate and Molecular Weight Distribution Data Academic Article

A Theoretical Perspective on the Bond Length Rule of Grochala, Albrecht, and Hoffmann Academic Article

A comparative conformational analysis of selected central nervous system stimulants Academic Article

A crystallographically consistent optimization of the Zn–Fe system Academic Article

A full thermodynamic optimization of the Zn–Fe–Al system within the 420–500 ∘C temperature range Academic Article

A geometric model correctly reproducing both the regular term and the configurational entropy of a ternary solution Academic Article

A heuristic method to uncover a possible unsoundness of a physical–chemical model Academic Article

A highpressure infrared study of the stability of some ruthenium and osmium clusters to CO and H2 under pressure Academic Article

A laboratoryscale synthesis of highpurity AsF5 by direct fluorination of AsF3 Academic Article

A mathematical peculiarity of the SGTE method to describe lattice stabilities Academic Article

A metropolis Monte Carlo method for computing microcanonical statistical rate constants Academic Article

A model study of the IgA hinge region: an exploratory study of selected backbone conformations of MeCOlProlThrNHMe Conference Paper

A modular numbering system of selected oligopeptides for molecular computations: using precomputed amino acid building blocks Conference Paper

A molecular orbital theory of hydrocarbons Academic Article

A molecular orbital theory of hydrocarbons Academic Article

A molecular orbital theory of hydrocarbons Academic Article

A mononuclear copper(II) complex of an unsymmetrical dinucleating ligand Academic Article

A multinuclear magnetic resonance study of TeFx(OTeF5)4−x, [TeFx(OTeF5)3−x]+[AsFy(OTeF5)6−y]− and Cs+[As(OTeF5)6]− Conference Paper

A new approach for the synthesis of isonitrile carborane derivatives. Academic Article

A planar dianionic ditelluride and a cyclic tritelluride supported by P_{2}N_{2}rings Academic Article

A polyelectrolytecontaining copolymer with a gasswitchable lower critical solution temperaturetype phase transition Academic Article

A practical and efficient method to calculate AIM localization and delocalization indices at postHF levels of theory Academic Article

A referencefree stockholder partitioning method based on the force on electrons Academic Article

A remark on the configurational entropy of a liquid solution with a weak tendency to association Academic Article

A reversible metal framework rearrangement in highnuclearity osmium–platinum cluster compounds. XRay crystal structures of [Os_{6}Pt(CO)_{17}(µ_{3}NCMe)(C_{8}H_{12})], [Os_{6}Pt(CO)_{17}(µ_{4}NCMe)(C_{8}H_{12})](C_{8}H_{12}= cycloocta1,5diene), and [Os_{6}(CO)_{19}(µ_{3}NCMe)]: compounds with novel metal–acetonitrile bonding modes Academic Article

A rigorous proof of the Alkemade theorem Academic Article

A selfconsistent Hirshfeld method for the atom in the molecule based on minimization of information loss Academic Article

A simple algorithm for the Kohn–Sham inversion problem applicable to general target densities Academic Article

A sizeconsistent approach to strongly correlated systems using a generalized antisymmetrized product of nonorthogonal geminals Academic Article

A structural model for Lewis acids and bases. An analysis of the structural chemistry of the acetate and trifluoroacetate ions Academic Article

A study of M–X–BR3 (M = Pt, Pd or Rh; X = Cl or I) interactions in square planar ambiphilic ligand complexes: structural, spectroscopic, electrochemical and computational comparisons with boranefree analogues Academic Article

A theoretical study on molecular structure of Eu(III)salicylate complexes in aqueous system Academic Article

A thermally robust dinbutyl thorium complex with an unstable dimethyl analogue Academic Article

A threedimensional organic–inorganic composite material constructed from copper–triazolate networks linked through vanadium oxide chains: [{Cu3(trz)2}V4O12] Academic Article

A vector method for calculating the derivatives of the energy of the atomatom interactions of complex molecules with respect to generalized coordinates Academic Article

AIMLDM: A program to generate and analyze electron localization–delocalization matrices (LDMs) Academic Article

Ab initio conformational analysis of N and Cterminallyprotected valylalanine dipeptide model Academic Article

Absolute photodetachment cross sections of Cu^{} Academic Article

Acyclic boroncontaining πligand complexes: η^{2} and η^{3}coordination modes Academic Article

Advances in Chemical Physics Journal

Advances in Electrocatalysis Academic Article

Advances in Physical Chemistry Journal

Advances in Quantum Chemistry Journal

Alternative OrnsteinZernike models from the homogeneous electron liquid for density functional theory calculations Academic Article

An Atoms in Molecules and Electron Localization Function Computational Study on the Molecular Structure of the 6Tricyclo[3.2.1.0^{2,4}]octyl Cation Academic Article

An Electron Localization Function (ELF) Study of the 2Norbornyl Cation Academic Article

An Example Where Orbital Relaxation Is an Important Contribution to the Fukui Function Academic Article

An Xray crystallographic study of [Xe2F3][SbF6] and dimorphism in [Xe2F3][AsF6]; and a density functional theory study of the Xe2F3+ cation Academic Article

An ab Initio and AIM Study on the Molecular Structure and Stability of Small Cu_{x}S_{y}^{} Clusters Academic Article

An ab initio conformational study on 2,3dihydrobilin1,19(21H,24H)dione, a model compound for openchain tetrapyrroles Academic Article

An ab initio exploratory study of the full conformational space of MeCOlthreonineNHMe Conference Paper

An ab initio exploratory study on selected conformational features of MeCOlAlalAlalAlaNHMe as a XxxYyyZzz tripeptide motif within a protein structure Conference Paper

An ab initio exploratory study on the conformational features of the dipeptide MeCOAlaAlaNHMe in its four different configurations: determination of the behaviour of denantiomer amino acids within a peptide chain Conference Paper

An ab initio study of the ligands diphosphinoamine and diphosphinomethane in the chelating and bridging geometries Academic Article

An assessment of the chiral environment created by adjacent d and lalanyl residues on a glycine unit within the tripeptide NAcAlaGlyAlaNHMe: an ab initio exploratory study Academic Article

An efficient gridbased scheme to compute QTAIM atomic properties without explicit calculation of zeroflux surfaces Academic Article

An excursion into phosphorusfluoride chemistry, N(CH3)4PF4, [POF2]− and M+HPF5− Conference Paper

An exploratory ab initio conformational analysis of selected fragments of nicotinamide adenine dinucleotide (NAD+). Part I: 5deoxyribose nicotinamide Nglycoside Conference Paper

An exploratory ab initio conformational analysis of selected fragments of nicotinamide adenine dinucleotide (NAD+). Part II: adenosine Conference Paper

An exploratory conformational analysis of d and l β6deoxyglucose. An ab initio and DFT approach Conference Paper

An isodesmic comparison of the C1 modified reduced pteridine ring as a folic acid model Conference Paper

Analysis of Electron Paramagnetic Resonance Spectra with Very Large Quadrupole Couplings Academic Article

Analysis of Electron Paramagnetic Resonance Spectra with Very Large Quadrupole Couplings Academic Article

Analysis of density functionals and their density tails in H2 Academic Article

Analysis of density functionals and their density tails in H2 Academic Article

Anisotropic fluctuations in ordered copolymer phases Academic Article

Anthanthrenebased conjugated polymers for the dispersion of singlewalled carbon nanotubes Academic Article

Application of Octanohydroxamic Acid for Salting out Liquid–Liquid Extraction of Materials for Energy Storage in Supercapacitors Academic Article

Application of Rhamnolipids as Dispersing Agents for the Fabrication of Composite MnO2Carbon Nanotube Electrodes for Supercapacitors Academic Article

Application of SCF perturbation theory to molecular calculations Academic Article

Application of SCF perturbation theory to the study of tetrahedrally bonded valence crystals Academic Article

Application of secondorder SCF perturbation theory to the calculation of mixedfrequency hyperpolarizabilities from timedependent HartreeFock theory Academic Article

Applications of noblegas chemistry to the synthesis of highvalent metal oxofluoride species Academic Article

Are the Hirshfeld and Mulliken population analysis schemes consistent with chemical intuition? Academic Article

Asparagine—ab initio structural analyses Conference Paper

Assessing the Accuracy of New GeminalBased Approaches Conference Paper

Atomic Charges and the Electrostatic Potential Are IllDefined in Degenerate Ground States Academic Article

Atoms in Molecules Computational Study on the Molecular Structure of (Cu_{2}S)_{n} Clusters Academic Article

Atypical McMurry CrossCoupling Reactions Leading to a New Series of Potent Antiproliferative Compounds Bearing the Key [FerrocenylEnePhenol] Motif Academic Article

Automated Parametrization of AMBER Force Field Terms from Vibrational Analysis with a Focus on Functionalizing Dinuclear Zinc(II) Scaffolds Academic Article

Average electronic energy is the central quantity in conceptual chemical reactivity theory Academic Article

Balancing the atomic waistline: Isodensitybased scrf radii for maingroup elements and transition metals Academic Article

Bayesian uncertainty quantification in inverse modeling of electrochemical systems Academic Article

Benchmarking pKa prediction methods for Lys115 in acetoacetate decarboxylase Academic Article

Binary Blends of Diblock Copolymers: An Effective Route to Novel Bicontinuous Phases Academic Article

Binary Blends of Diblock Copolymers: An Efficient Route to Complex Spherical Packing Phases Academic Article

Bivariational principle for an antisymmetrized product of nonorthogonal geminals appropriate for strong electron correlation Academic Article

Bond metallicity measures Academic Article

BondValence Constraints on Liquid Water Structure Academic Article

Boron di and trications Academic Article

Breaking the curse of dimension for the electronic Schrödinger equation with functional analysis Academic Article

Bridging the gap between pure science and the general public: comparison of the informational exchange for these extremities in scientific awareness Conference Paper

COORDINATION OF DATA ON PHASEEQUILIBRIA .1. PRINCIPLES OF THE TECHNIQUE Academic Article

CRAHCNO: A Consistent Reduced Atmospheric Hybrid Chemical Network Oxygen Extension for Hydrogen Cyanide and Formaldehyde Chemistry in CO_{2}, N_{2}, H_{2}O, CH_{4}, and H_{2}Dominated Atmospheres Academic Article

Calculation of Fukui Functions Without Differentiating to the Number of Electrons. 3. Local Fukui Function and Dual Descriptor Academic Article

Calculations of Monomer Conversion and Radical Concentration in Reversible AdditionFragmentation Chain Transfer Radical Polymerization Academic Article

Calphad: Computer Coupling of Phase Diagrams and Thermochemistry Journal

Carbon13 nuclear magnetic resonance study of dinuclear iron carbonyl xanthate complexes: dynamic behaviour and local scrambling of the carbonyls at one iron atom Academic Article

Catastrophes in nonequilibrium manyparticle wave functions: universality and critical scaling Academic Article

Catechins as Tools to Understand the Molecular Basis of Neurodegeneration Academic Article

Chaos in circuit QED: decoherence, localization and nonclassicality Academic Article

Chapter 16: Linear inequalities for diagonal elements of density matrices Academic Article

Characterization of the Chemical Behavior of the Low Excited States through a Local Chemical Potential Academic Article

Characterization of the Conformational Probability of NAcetylPhenylalanylNH_{2} by RHF, DFT, and MP2 Computation and AIM Analyses, Confirmed by JetCooled Infrared Data Academic Article

Characterizing the sensitivity of bonds to the curvature of carbon nanotubes Academic Article

Charge transfer and chemical potential in 1,3dipolar cycloadditions Academic Article

Chelating Silicone Dendrons: Trying to Impact Organisms by Disrupting Ions at Interfaces Academic Article

ChemPhysChem Journal

Chemical Exchange Reaction of Glycinatocopper(II) Complex in Water: A Theoretical Study Academic Article

Chemical Reactivity Descriptors for Ambiphilic Reagents: Dual Descriptor, Local Hypersoftness, and Electrostatic Potential Academic Article

Chemistry of diand trimetal complexes with bridging carbene or carbyne ligands. Part 37. Methylene group transfer to carbon–metal multiple bonds; crystal structures of [TiW{µC(C_{6}H_{4}Me4)Ch_{2}}(µCO)(CO)(ηC_{5}H_{5})_{3}] and [PtW{µC(C_{6}H_{4}Me4)CH_{2}}(CO)_{2}(PMe_{3})_{2}(ηC_{5}H_{5})] Academic Article

Chemistry of the metal carbonyls. Part 82. Synthesis of complexes with bonds between rhodium and the subgroup 6 metals; Xray crystal structure of [CrRh(µCO)_{2}(CO)_{2}(ηC_{5}Me_{5})(ηC_{6}H_{6})] Academic Article

Chiral hexarhodium carbonyl clusters containing heterobidentate phosphine ligands; a structural and reactivity study Academic Article

Circumvention of Fluorophore Photobleaching in Fluorescence Fluctuation Experiments: a Beam Scanning Approach Academic Article

Classical versus quantum dynamics of the atomic Josephson junction Academic Article

Clustering of Charged Adsorbates: Scanning Tunneling Microscopy Observations of Chlorine on GalliumRich GaAs(001)c(8×2) Academic Article

Comparison of localization and delocalization indices obtained with HartreeFock and conventional correlated methods: Effect of Coulomb correlation Academic Article

Comparison of localization and delocalization indices obtained with HartreeFock and conventional correlated methods: Effect of Coulomb correlation Academic Article

Composition, structure, bonding and thermoelectric properties of “CuT_{2}P_{3}” and “CuT_{4}P_{3}”, members of the T_{1−x}(CuP_{3})_{x}series with T being Si and Ge Academic Article

Computational studies on acyclic amidyl radicals: Π and Σ states and conformations Academic Article

Computational study of the thermal rearrangement of acetoxy(methoxy)carbene Academic Article

Computing SecondOrder Functional Derivatives with Respect to the External Potential Academic Article

Computing the Fukui function from ab initio quantum chemistry: approaches based on the extended Koopmans’ theorem Academic Article

Computing tunneling paths with the Hamilton–Jacobi equation and the fast marching method Academic Article

Concentration dependencies of components' properties: Interdependent yet individual Academic Article

Conceptual DFT analysis of the regioselectivity of 1,3dipolar cycloadditions: nitrones as a case of study Academic Article

Conceptual DensityFunctional Theory for General Chemical Reactions, Including Those That Are Neither Charge nor FrontierOrbitalControlled. 1. Theory and Derivation of a GeneralPurpose Reactivity Indicator Academic Article

Conceptual DensityFunctional Theory for General Chemical Reactions, Including Those That Are Neither Charge nor FrontierOrbitalControlled. 2. Application to Molecules Where Frontier Molecular Orbital Theory Fails Academic Article

Conceptual density functional theory: status, prospects, issues Academic Article

Confidence intervals of calculated phase boundaries Academic Article

Confinement Effect on the BodyCenteredCubic Phase of Diblock Copolymers in Film Academic Article

Conformational dependence of the intrinsic acidity of the aspartic acid residue sidechain in Nacetyllaspartic acidN′methylamide Academic Article

Conformational effects of one glycine residue on the other glycine residues in the AcGlyGlyGlyNHMe tripeptide motif: an ab initio exploratory study Academic Article

Controlling silicone networks using dithioacetal crosslinks Academic Article

Coordinate scaling of the kinetic energy in pair density functional theory: A Legendre transform approach Conference Paper

Core excitation in atomic and molecular clusters Academic Article

Correlation Effects in EOMCCSD for the Excited States: Evaluated by AIM Localization Index (LI) and Delocalization Index (DI) Academic Article

Covalent xenon derivatives of the oxytetrafluoroiodineoxide group, OIF4O Conference Paper

Creating Three Pentacoordinated Carbons in a SixMembered Ring. An AtomsinMolecules and ElectronLocalization Function Study on the Trishomocyclopropenyl Cation and Phosphorus, Sulfur, Arsenic, and Selenium Analogues Academic Article

Critical Micelle Concentration of Micelles with Different Geometries in Diblock Copolymer/Homopolymer Blends Academic Article

Crystal structure of µfluorosulphatobis[fluoroxenon(II)] hexafluoroarsenate(V) Academic Article

Crystal structure, coloring problem and magnetism of Gd5−xZrxSi4 Academic Article

Cyclometalation and coupling of a rigid 4,5bis(imino)acridanide pincer ligand on yttrium Academic Article

Cyclopolymerization Reactions of Diallyl Monomers: Exploring Electronic and Steric Effects Using DFT Reactivity Indices Academic Article

DATA CORRELATION ACCORDING TO PHASEEQUILIBRIA .2. SECTION OF LIQUIDUS OF THE RBNO3SR(NO3)2 SYSTEM Academic Article

DETERMINATION OF MINIMUM CROSSSECTION OF ION CHANNEL CONTAINING DTUBOCURARINE MOLECULE THROUGH THE THEORETICAL CONFORMATIONALANALYSIS Conference Paper

Decoration of polyfluorenewrapped carbon nanotube thin films via strainpromoted azide–alkyne cycloaddition Academic Article

Density Functional Molecular Study on the Full Conformational Space of the S4(2Hydroxypropoxy)carbazol Fragment of Carvedilol (1(9H−Carbazol4yloxy)3 [2(2methoxyphenoxy)ethylamino]2propanol) in Vacuum and in Different Solvent Media Academic Article

Density Functional Theory and QT AtomsinMolecules Study on the Hydration of Cu(I) and Ag(I) Ions and Sulfides Academic Article

Density bifunctional theory using the mass density and the charge density Academic Article

Depletion of a Bose–Einstein condensate by laserinduced dipole–dipole interactions Academic Article

Design and Control of Copolymer Composition Distribution in Living Radical Polymerization Using SemiBatch Feeding Policies: A Model Simulation Academic Article

Design and synthesis of site directed maleimide bifunctional chelators for technetium and rhenium Academic Article

Design of Novel Rho Kinase Inhibitors Using Energy Based Pharmacophore Modeling, ShapeBased Screening, in Silico Virtual Screening, and Biological Evaluation Academic Article

Determination of Productive Conformation of Acetylcholinesterase Substrates Using Molecular Mechanics Academic Article

Determination of the Structure of the 1,2,4,7antiTetramethyl2norbornyl Cation: An AIM Study Academic Article

Development of Molecular Weight Distribution in ATRP with Radical Termination Academic Article

Dielectric behaviour of Hbonded liquids and amorphous and crystalline solids Conference Paper

Dielectric relaxation and the conformer equilibrium in the liquid and glassy states of β d fructose Academic Article

DielsAlder Additions as Mechanistic Probes–Interception of SilylIsoindenes: Organometallic Derivatives of Polyphenylated Cycloheptatrienes and Related SevenMembered Rings Academic Article

Differences between the macroscopic and tracer level chemistry of rhenium and technetium: contrasting cage isomerisation behaviour of Re(i) and Tc(i) carborane complexes Academic Article

Dipolar cycloadditions and the “Δμ big is good” rule: a computational study Academic Article

Dispersant Molecules with Functional Catechol Groups for Supercapacitor Fabrication Academic Article

Displacement of Cu(II) by Ag(I) in Solvated Metal Sulfides. A DFT and AIM Computational Study Academic Article

Dissecting the bondformation process of d 10metal–ethene complexes with multireference approaches Academic Article

Dissociation of Ionized 1,2Ethanediol and 1,2Propanediol: ProtonTransport Catalysis with Electron Transfer Academic Article

Docking flexible ligands in proteins with a solvent exposure and distancedependent dielectric function Academic Article

Double Cation Formation from the PhotoFragmentation of the closoCarboranes Academic Article

Drug release by pHresponsive molecular tweezers: Atomistic details from molecular modeling Academic Article

Dual Grid Methods for Finding the Reaction Path on Reduced Potential Energy Surfaces Academic Article

Dynamics of a Molecular Rotor Exhibiting Local Directional Rotational Preference within Each Enantiomer Academic Article

Editorial Academic Article

Editorial Academic Article

Editorial Academic Article

Effect of Hexafluorobenzene on the Photophysics of Pyrene Academic Article

Effect of Methyl Substitution on the Thermochemistry of Ketene Academic Article

Effect of sidechain halogenation on the interactions of conjugated polymers with SWNTs Academic Article

Effects of Blockiness and Polydispersity on the Phase Behavior of Random Block Copolymers Academic Article

Effects of DiffusionControlled Radical Reactions on RAFT Polymerization Academic Article

Effects of MEHPPV Molecular Ordering in the Emitting Layer on the Luminescence Efficiency of Organic LightEmitting Diodes Academic Article

Efficient parameterization of torsional terms for force fields Academic Article

Electrochemical and photoelectronic spectral study of compounds with high ionization potentials: Anodic oxidation of vinyl triflates in aprotic solvents Academic Article

Electrochemical nocarrieradded radiofluorination of thioethers Academic Article

Electron affinities of Si, Ge, Sn and Pt by tunable laser photodetachment studies Academic Article

Empirical prediction of protein pKavalues with residue mutation Academic Article

Energetics of hydride and electron pair attachment to EX30/+ (E=B, C, Al, Si and X=F, Cl, Br, I) and the study of bonding trends among EX30/+, EX32−/−, and EX3H−/0 by use of ELF and NBO analyses Conference Paper

Enhancing the thermoelectric performance of Sn_{0.5}Ge_{0.5}Te via doping with Sb/Bi and alloying with Cu_{2}Te: Optimization of transport properties and thermal conductivities Academic Article

Enzymatic transition states and inhibitor design from principles of classical and quantum chemistry Conference Paper

Evaluation of a 68GaLabeled DOTATetrazine as a PET Alternative to 111InSPECT Pretargeted Imaging Academic Article

Exploration of the FourDimensionalConformational Potential Energy Hypersurface of NAcetyllaspartic Acid N‘Methylamide with Its Internally Hydrogen Bonded SideChain Orientation Academic Article

Exploratory study on the full conformation space of αtocopherol and its selected congeners Conference Paper

Extended random phase approximation method for atomic excitation energies from correlated and variationally optimized secondorder density matrices Academic Article

Facile synthesis of dendronbranched silicone polymers Academic Article

Factors Affecting Grafting Density in SurfaceInitiated ATRP: A Simulation Study Academic Article

Fast density matrixbased partitioning of the energy over the atoms in a molecule consistent with the hirshfeldI partitioning of the electron density Academic Article

FermiAmaldi model for exchangecorrelation: atomic excitation energies from orbital energy differences Academic Article

Finite Field Method for Nonlinear Optical Property Prediction Using Rational Function Approximants Academic Article

First Principle Computational Study on the Full Conformational Space of lProline Diamides Academic Article

Flexibility of “Polyunsaturated Fatty Acid Chains” and Peptide Backbones: A Comparative ab Initio Study Academic Article

Flexible ansatz for Nbody configuration interaction Academic Article

Flux projections onto channelspecific transit time eigenspaces Academic Article

Formation of Single Gyroid Nanostructure by OrderOrder Phase Transition Path in ABC Triblock Terpolymers Academic Article

Formation of the XeCl exciplex via double crossings of potentialenergy curves Academic Article

Forward and Backward Pericyclic Photochemical Reactions Have Intermediates in Common, Yet Cyclobutenes Break the Rules Academic Article

Forward for Special Issue Academic Article

Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods Academic Article

Fragmentation Reactions of a_{2} Ions Derived From Deprotonated DipeptidesA Synergy Between Experiment and Theory Academic Article

Fragmentation of coordinated carbon disulphide and dithiocarbene ligands by nucleophilic attack at carbon: the crystal structure of [(Ph_{3}P)IPt(µSMe)(µCSMe)PtI(PPh_{3})]·Me_{2}CO Academic Article

Functional constructions with specified functional derivatives Academic Article

Functionalization of polyfluorenewrapped carbon nanotubes via coppermediated azide–alkyne cycloaddition Academic Article

Fuzzy atoms in molecules from Bregman divergences Academic Article

G2 Theory and Experiment in Concert: Enthalpy of Formation of CH3OC=O^{+} and Its Isomers Revisited Academic Article

G2 Theory and Experiment in Concert: Enthalpy of Formation of CH_{3}O−CO^{+} and Its Isomers Revisited Academic Article

Generalized Christoffel?Darboux formulae and the frontier Kohn?Sham molecular orbitals Academic Article

Generation and analysis of the conformational potential energy surfaces of NacetylNmethyllalanineN′methylamide. An exploratory ab initio study Academic Article

Glasssoftening of trehalose and calorimetric transformations in its liquid state Academic Article

Global and local reactivity descriptors based on quadratic and linear energy models forα,βunsaturated organic compounds Academic Article

Heteroatom Chemistry Journal

High oxidation state fluoro–rhenium species: preparation and characterization of [ReF_{6}]^{+}, [ReF_{4}O]^{+}, and [Re_{2}F_{9}O_{2}]^{+}, and the crystal structure of [Re_{2}F_{9}O_{2}]^{+}[Sb_{2}F_{11}]^{–} Academic Article

Highly dense Sr_{0.95}Sm_{0.0125}Dy_{0.0125}□_{0.025}Ti_{0.90}Nb_{0.10}O_{3±δ}/ZrO_{2} composite preparation directly through spark plasma sintering and its thermoelectric properties Academic Article

Hirshfeld partitioning from nonextensive entropies Academic Article

HirshfeldE Partitioning: AIM Charges with an Improved Tradeoff between Robustness and Accurate Electrostatics Academic Article

How Ambiguous Is the Local Kinetic Energy?^{†} Academic Article

How reliable could economic Hartree–Fock computations be in studying large, folded peptides? A comparative HF and DFT case study on N and Cprotected aspartic acid Academic Article

How to Compute the Fukui Matrix and Function for Systems with (Quasi)Degenerate States Academic Article

Hydroamination as a route to nitrogencontaining oligomers Academic Article

Hydrovinylsilanes in sequential reactions: A route to graft copolymers [1] Academic Article

Hyperbranched Silicone MDTQ Tack Promoters Academic Article

Identification, structural characterization and transformations of the hightemperature Zn_{9−δ}Sb_{7} phase in the Zn–Sb system Academic Article

Identifying the local structural units in La_{0.5}Ba_{0.5}MnO_{2.5} and BaY_{0.25}Fe_{0.75}O_{2.5} through the neutron pair distribution function Academic Article

Imidazole fused phenanthroline (PIP) ligands for the preparation of multimodal Re(i) and ^{99m}Tc(i) probes Academic Article

Imidopyridine Ti(iv) compounds: synthesis of unusual imido–amido heterobimetallic derivatives Academic Article

In Vitro Selection of DNA Aptamers that Binds Geniposide Academic Article

In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity Academic Article

In pursuit of negative Fukui functions: molecules with very small band gaps Academic Article

In vivo measurement of bone aluminium: Recent developments Academic Article

Influence of Local Environment on Inner Shell Excitation Spectra, Studied by Electron and Xray Spectroscopy and Spectromicroscopy Academic Article

Influence of conductive porous electrodes on the apparent electrode kinetics of fenitrothion Academic Article

Influence of regiochemistry in the selective dispersion of metallic carbon nanotubes using electron poor conjugated polymers Academic Article

Information Theory, the Shape Function, and the Hirshfeld Atom Academic Article

InformationTheoretic Approaches to AtomsinMolecules: Hirshfeld Family of Partitioning Schemes Academic Article

Infrared laser photodetachment of transition metal negative ions: studies on , , and Academic Article

Initial Hardness Response and Hardness Profiles in the Study of Woodward–Hoffmann Rules for Electrocyclizations Academic Article

Injectable hydrogels with in situforming hydrophobic domains: oligo(d,llactide) modified poly(oligoethylene glycol methacrylate) hydrogels Academic Article

Inner Shell Excitation Spectroscopy of Biphenyl and Substituted Biphenyls: Probing Ring−Ring Delocalization Academic Article

InnerShell Excitation Spectroscopy of FusedRing Aromatic Molecules by Electron Energy Loss and Xray Raman Techniques Academic Article

InnerShell Excitation Spectroscopy of the Peptide Bond: Comparison of the C 1s, N 1s, and O 1s Spectra of Glycine, GlycylGlycine, and GlycylGlycylGlycine Academic Article

Innershell Absorption Spectroscopy of Amino Acids Academic Article

Insights into the Mechanism of an S_{N}2 Reaction from the Reaction Force and the Reaction Electronic Flux Academic Article

Intercluster exchanges leading to hydridecentered bimetallic clusters: a multiNMR, Xray crystallographic, and DFT study Academic Article

Intermolecular interactions of small biologically active molecules: acetone, methylamine and water; methyl phosphate, water and divalent ions; phenol and water; NAclGlyNHMe and water Conference Paper

International Journal of Chemical Kinetics Journal

International Journal of Quantum Chemistry Journal

Interpolating Hamiltonians in chemical compound space Academic Article

Joint treatment of the experimental data on the temperature dependences of heat capacities and enthalpies Academic Article

Journal of Chemical Information and Computer Sciences Journal of Chemical Information and Modeling Journal

Journal of Chemical Theory and Computation Journal

Journal of Computational Chemistry Journal

Journal of ComputerAided Molecular Design Perspectives in Drug Discovery and Design Journal

Journal of Electroanalytical Chemistry Journal

Journal of Fluorine Chemistry Journal

Journal of Inorganic Biochemistry Journal

Journal of Molecular Modeling Journal

Journal of Molecular Structure Journal

Journal of Molecular Structure: THEOCHEM Computational and Theoretical Chemistry Journal

Journal of Physical Chemistry A Journal

Journal of Physical Organic Chemistry Journal

Journal of Physics B: Atomic, Molecular and Optical Physics Journal

Journal of Structural Chemistry Journal

Journal of the Chemical Society. Dalton Transactions Dalton Transactions Journal

Kinetic studies of some substituted hexarhodium carbonyl clusters Academic Article

Kinetic study of the reaction of [Rh6(CO)16] with NO2−: insertion of the nitrogen atom into a Rh6 cluster core Academic Article

Kinetics and Mechanism of the Addition of Aliphatic Amines to Transient Silenes Academic Article

Kinetics and mechanisms of the reactions of transient silylenes with amines Academic Article

Kinetics of nonisothermal reduction and carburization of WO
_{3}
─NiO nano‐composite powders by CO─CO
_{2} Academic Article

Ligand effects on the structures of Rh6(CO)15L clusters Academic Article

Linear Inequalities for Diagonal Elements of Density Matrices Book

Linearized Coupled Cluster Correction on the Antisymmetric Product of 1Reference Orbital Geminals Academic Article

Local and nonlocal counterparts of global descriptors: the cases of chemical softness and hardness Academic Article

Local flux of hydrogen from magnesium alloy corrosion investigated by scanning electrochemical microscopy Academic Article

Local kinetic energy and local temperature in the densityfunctional theory of electronic structure Academic Article

Lowenergy electron scattering by silane (SiH_{4}) Academic Article

Lowfrequency molecular relaxations in disordered solids Academic Article

Macrocyclic complexes of Pt(ii) and Rh(iii) with isotellurazole Noxides Academic Article

Macromolecular Theory and Simulations Journal

Maingroup derivatives of the highly electronegative OIF4Ogroup Conference Paper

Mapping Quantum Chemical Dynamics Problems to SpinLattice Simulators Academic Article

Measurement of NMR CrossPolarization (CP) Rate Constants in the Slow CP Regime: Relevance to Structure Determinations of Zeolite−Sorbate and Other Complexes by CP MagicAngle Spinning NMR Academic Article

Measuring outoftimeordered correlation functions with a single impurity qubit in a bosonic Josephson junction Academic Article

Mechanism of the Major Orientation Polarization in Alcohols, and the Effects of Steric Hindrance, and DilutionInduced Decrease on HBonding Academic Article

Minimal Basis Iterative Stockholder: Atoms in Molecules for ForceField Development Academic Article

Modeling and Simulation of Complex Polymerization Reactions Academic Article

Modeling and analysis of highimpact poly(propylene) production processes, 1 Effect of chemical poisoning on particle size distribution and gel formation Academic Article

Modeling and semibatch control of crosslink density distribution in the freeradical copolymerization of vinyl/divinyl monomers Academic Article

Modeling of molecular weight development in atom transfer radical polymerization Academic Article

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