Comprehensive Handbook of Chemical Bond Energies
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book
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March 2007 |
Intrinsic local constituents of molecular electronic wave functions. I. Exact representation of the density matrix in terms of chemically deformed and oriented atomic minimal basis set orbitals
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journal
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May 2007 |
Isolation of an elusive phosphatetrahedrane
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March 2020 |
Theoretical analysis of hydrocarbon properties. 2. Additivity of group properties and the origin of strain energy
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February 1987 |
Di- tert -butyldiphosphatetrahedrane: Catalytic Synthesis of the Elusive Phosphaalkyne Dimer
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October 2019 |
MC-SCF and CI calculations on the Si4H4 system
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April 1989 |
Density Functionals with Broad Applicability in Chemistry
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February 2008 |
Tetrasilatetrahedrane
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July 1986 |
Experimental evidence for the absence of bonding electron density between inverted carbon atoms
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December 1981 |
Quantum chemical calculations on Si4H4
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January 1987 |
An Unlockable-Relockable Iron Cage by Subcomponent Self-Assembly
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October 2008 |
Cyclic isomers of singlet Si4H4 related to tetrasilacyclobutadiene
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January 1988 |
Ab initio geometry, quartic force field, and vibrational frequencies for P4
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October 1997 |
A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization Model
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July 2021 |
Thermochemistry of Cyclobutadiene and Tetrahedrane: A High-Level Computational Study
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May 1995 |
Bent Bonds in Organic Compounds
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May 1996 |
Structure and bonding in cycloalkanes and monosilacycloalkanes
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January 1988 |
Tetra-tert-butyltetrahedrane
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journal
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July 1978 |
Computational studies on a kind of novel energetic materials tetrahedrane and nitro derivatives
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January 2004 |
An ab initio study of the structure, torsional potential energy function, and electric properties of disilane, ethane, and their deuterated isotopomers
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January 2005 |
Orthogonal and non-orthogonal hybrids
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August 1988 |
I. The properties of certain strained hydrocarbons
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January 1949 |
Quasi-Atomic Bond Analyses in the Sixth Period: II. Bond Analyses of Cerium Oxides
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June 2019 |
The Virial Theorem and Covalent Bonding
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July 2018 |
Properties of atoms and bonds in hydrocarbon molecules
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February 1982 |
Natural bond orbital methods: Natural bond orbital methods
- Glendening, Eric D.; Landis, Clark R.; Weinhold, Frank
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Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 1
https://doi.org/10.1002/wcms.51
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June 2011 |
Theoretical studies of phosphirane and phosphetane
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November 1989 |
X—X and X—O bond energies of phosphorus, arsenic and antimony and their importance in the kinetics of the oxidation of these elements
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January 1947 |
Molecular orbital theory of the electronic structure of organic compounds. V. Molecular theory of bond separation
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August 1970 |
Macmolplt: a graphical user interface for GAMESS
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June 1998 |
Tetrakis(trimethylsilyl)cyclobutadiene and Tetrakis(trimethylsilyl)tetrahedrane
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May 2001 |
Heats of Formation from G2, G2(MP2), and G2(MP2,SVP) Total Energies
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January 1996 |
Tri‐tert‐butyl(trimethylsilyl)tricyclo[1.1.0.02, 4]‐butane–a Second Tetrahedrane Derivative
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August 1989 |
Valence Virtual Orbitals: An Unambiguous ab Initio Quantification of the LUMO Concept
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October 2015 |
Molecular orbital theory of bond separation
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February 1970 |
Are the silacyclopentadienyl anion and the silacyclopropenyl cation aromatic?
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July 1983 |
The geometry of small rings. I. Substituentinduced bond-length asymmetry in cyclopropane
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January 1980 |
Highly Strained Pn(CH)3 (Pn = N, P, As, Sb, Bi) Tetrahedranes: Theoretical Characterization
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March 2021 |
Quasi-Atomic Bonding Analysis of Xe-Containing Compounds
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March 2018 |
An MO theoretical study on the stability of tetrahedrane
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April 1980 |
Strain and structures in the silicon analogues of tetrahedrane, prismane, and cubane. A theoretical study
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January 1987 |
Infrared spectroscopic studies of partially deuterated ethanes and the r0, rz, and re structures
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March 1979 |
Theoretical study of the tetrahedrane molecule
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July 1974 |
Ab initio second-order Moeller-Plesset calculation of the vibrational spectrum of tetrahedrane
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February 1985 |
Strain Energies in Homoatomic Nitrogen Clusters N4, N6, and N8
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January 1996 |
X-ray Crystallographic Analysis of a 3-Silacyclopropene with Electronegative Substituents on Silicon
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July 1998 |
Recent developments in the general atomic and molecular electronic structure system
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April 2020 |
Tetrakis(trimethylsilyl)tetrahedrane
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October 2002 |
Summation Convention and the Density Matrix in Quantum Theory
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August 1957 |
Ab initio prediction of structures, force constants and vibrational frequencies. Saturated three-membered rings cyclopropane, ethylene oxide, and ethyleneimine
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September 1983 |
Theoretical studies of three-membered ring compounds Y2H4X (Y = C, Si; X = CH2, NH, O, SiH2, PH, S)
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April 1989 |
Theoretical determination of molecular structure and conformation. 20. Reevaluation of the strain energies of cyclopropane and cyclobutane carbon-carbon and carbon-hydrogen bond energies, 1,3 interactions, and .sigma.-aromaticity
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November 1986 |
A Quasi-Atomic Analysis of Three-Center Two-Electron Zr–H–Si Interactions
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November 2018 |
The effect of d-functions on molecular orbital energies for hydrocarbons
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October 1972 |
General atomic and molecular electronic structure system
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November 1993 |
Theoretical studies of disilabenzenes
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August 1984 |
White Phosphorus Is Air-Stable Within a Self-Assembled Tetrahedral Capsule
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June 2009 |
The electronic structure of cyclopropane, cyclopropene and diazirine an ab initio SCF-LCAO-MO study
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January 1969 |
Bonding analysis of the effect of strain on trigger bonds in organic-cage energetic materials
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May 2020 |
Tetra-tert-butyltetrahedrane—Crystal and Molecular Structure
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December 1984 |
Description of conjugation and hyperconjugation in terms of electron distributions
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July 1983 |
Multiple Bonding in Rhodium Monoboride. Quasi-atomic Analyses of the Ground and Low-Lying Excited States
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May 2021 |
On the Molecular and Electronic Structures of AsP3 and P4
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June 2010 |
Heats of reaction from self-consistent-field energies of closed-shell molecules
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April 1969 |
Substituted silabenzenes
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January 1988 |
A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. II. Strongly Correlated MCSCF Wave Functions
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October 2015 |
Ring strain in cyclopropane, cyclopropene, silacyclopropane, and silacyclopropene
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December 1980 |
Theoretical Study of Tetramethyl- and Tetra-tert-butyl-Substituted Cyclobutadiene and Tetrahedrane
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January 2000 |
Why is Si 2 H 2 Not Linear? An Intrinsic Quasi-Atomic Bonding Analysis
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July 2020 |
Scaling Factors for Obtaining Fundamental Vibrational Frequencies and Zero-Point Energies from HF/6-31G* and MP2/6-31G* Harmonic Frequencies
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January 1993 |
An Energetic Measure of Aromaticity and Antiaromaticity Based on the Pauling–Wheland Resonance Energies
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February 2006 |
Identification and Characterization of Molecular Bonding Structures by ab initio Quasi-Atomic Orbital Analyses
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November 2017 |
Potentially aromatic metallocycles
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June 1988 |
An alternative approach to the problem of assessing destabilization energies (strain energies) in cyclic hydrocarbons
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January 1976 |
A comprehensive analysis of molecule-intrinsic quasi-atomic, bonding, and correlating orbitals. I. Hartree-Fock wave functions
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December 2013 |
Advances in electronic structure theory
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book
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January 2005 |
The Physical Nature of the Chemical Bond
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April 1962 |
Chemistry of High-Energy Materials
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January 2019 |
The r e Structure of Cyclopropane
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February 2000 |
Alleviating Strain in Organic Molecules by Incorporation of Phosphorus: Synthesis of Triphosphatetrahedrane
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October 2021 |
A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. III. The Covalent Bonding Structure of Urea
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journal
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October 2015 |
Covalent bonds are created by the drive of electron waves to lower their kinetic energy through expansion
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May 2014 |
A Comprehensive Analysis in Terms of Molecule-Intrinsic Quasi-Atomic Orbitals. IV. Bond Breaking and Bond Forming along the Dissociative Reaction Path of Dioxetane
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October 2015 |
Ring Strain Energies from ab Initio Calculations
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May 1998 |
Theoretical studies on inorganic ring systems. Tetraphosphabicyclobutane, cyclotriphosphane, and white phosphorus: ring strain and hybridization
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journal
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November 1986 |
Quantum-chemical study of the force constants of CH bonds in molecules with three-membered rings
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January 1990 |
Intrinsic Resolution of Molecular Electronic Wave Functions and Energies in Terms of Quasi-atoms and Their Interactions
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January 2017 |