scholarly article | Q13442814 |
P356 | DOI | 10.1002/CPHC.201300723 |
P698 | PubMed publication ID | 24019123 |
P50 | author | Martin Rahm | Q46090783 |
P2093 | author name string | Karl O Christe | |
P2860 | cites work | Density-functional exchange-energy approximation with correct asymptotic behavior | Q21709057 |
Halogen bonds in biological molecules | Q24559980 | ||
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen | Q26778446 | ||
Electronic Origins of Structural Distortions in Post-Transition Metal Oxides: Experimental and Theoretical Evidence for a Revision of the Lone Pair Model | Q27347319 | ||
Density-functional approximation for the correlation energy of the inhomogeneous electron gas | Q27440259 | ||
VMD: visual molecular dynamics | Q27860554 | ||
A new mixing of Hartree–Fock and local density‐functional theories | Q29399168 | ||
THE NATURE OF THE CHEMICAL BOND. APPLICATION OF RESULTS OBTAINED FROM THE QUANTUM MECHANICS AND FROM A THEORY OF PARAMAGNETIC SUSCEPTIBILITY TO THE STRUCTURE OF MOLECULES | Q29540980 | ||
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I | Q30049389 | ||
Electron pair localization function: a practical tool to visualize electron localization in molecules from quantum Monte Carlo data. | Q30945259 | ||
The construction and interpretation of MCSCF wavefunctions | Q35687400 | ||
Quantification of "fuzzy" chemical concepts: a computational perspective | Q38015699 | ||
Advances in understanding of chemical bonding: inputs from experimental and theoretical charge density analysis. | Q39562349 | ||
Binary group 15 polyazides. structural characterization of [Bi(N3)4]-, [Bi(N3)5]2-, [bipy·Bi(N3)5]2-, [Bi(N3)6]3-, bipy·As(N3)3, bipy·Sb(N3)3, and [(bipy)2·Bi(N3)3]2 and on the lone pair activation of valence electrons. | Q42631105 | ||
Bonding situation and N-O-bond strengths in amine-N-oxides--a combined experimental and theoretical study | Q83206074 | ||
An experimentalist's reply to "What is an atom in a molecule?" | Q83314028 | ||
Electron localization function and electron localizability indicator applied to study the bonding in the peroxynitrous acid HOONO | Q83337216 | ||
On the influence of density functional approximations on some local Bader's atoms-in-molecules properties | Q84054220 | ||
Single electron densities: a new tool to analyze molecular wavefunctions | Q84265994 | ||
Subshell fitting of relativistic atomic core electron densities for use in QTAIM analyses of ECP-based wave functions | Q84585096 | ||
Molecules containing rare-earth atoms solely bonded by transition metals | Q84784785 | ||
Valence Bond Diagrams and Chemical Reactivity | Q88520801 | ||
Composition rules of Ni-base single crystal superalloys and its influence on creep properties via a cluster formula approach | Q104282164 | ||
Parallel Douglas–Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas–Kroll contracted basis sets | Q106951997 | ||
From silicon(II)-based dioxygen activation to adducts of elusive dioxasiliranes and sila-ureas stable at room temperature | Q43008341 | ||
Unprecedented conformational variability in main group inorganic chemistry: the tetraazidoarsenite and -antimonite salts A+ [M(N3)4]- (A = NMe4, PPh4, (Ph3P)2N; M = As, Sb), five similar salts, five different anion structures. | Q45949789 | ||
Atoms-in-molecules analysis of extended hypervalent five-center, six-electron (5c-6e) C(2)Z(2)O interactions at the 1,8,9-positions of anthraquinone and 9-methoxyanthracene systems. | Q51113151 | ||
New insights in quantum chemical topology studies using numerical grid-based analyses. | Q51528361 | ||
Thermochemistry and electronic structure of small boron clusters (B(n), n = 5-13) and their anions. | Q51768170 | ||
A Conversation on VB vs MO Theory: A Never-Ending Rivalry? | Q51946259 | ||
Applicability of the no-pair equation with free-particle projection operators to atomic and molecular structure calculations. | Q52430439 | ||
THE ATOM AND THE MOLECULE | Q54017561 | ||
The Electron Pair in Chemistry | Q54017962 | ||
Theory of Polyhedral Molecules. I. Physical Factorizations of the Secular Equation | Q55878148 | ||
Wechselwirkung neutraler Atome und hom�opolare Bindung nach der Quantenmechanik | Q55878554 | ||
Zur Quantentheorie der Doppelbindung | Q56069727 | ||
Inorganic stereochemistry | Q56456762 | ||
Localized Atomic and Molecular Orbitals | Q56689805 | ||
A quantum theory of molecular structure and its applications | Q56831807 | ||
The importance of being bonded | Q56973562 | ||
The rational design of helium bonds | Q56973566 | ||
Are Molecular Orbitals Delocalized? | Q57401991 | ||
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation | Q57402011 | ||
Density Functional Theory for Reaction Energies: Test of Meta and Hybrid Meta Functionals, Range-Separated Functionals, and Other High-Performance Functionals | Q57402037 | ||
Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001) | Q57402088 | ||
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 fun | Q57402104 | ||
Time-dependent electron localization function | Q57604951 | ||
Using the Source Function descriptor to dampen the multipole model bias in charge density studies from X-ray structure factors refinements | Q57633893 | ||
Chemical bonding in crystals: new directions | Q57633913 | ||
A Green's function for the density | Q57633993 | ||
The Shell Structure of Atoms | Q57905442 | ||
Comments on “Is It Time To Retire the Hybrid Atomic Orbital?” | Q58200147 | ||
Natural bond orbital methods | Q58200153 | ||
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions | Q58201162 | ||
Classification of chemical bonds based on topological analysis of electron localization functions | Q59070217 | ||
Electron probability distribution in AIM and ELF basins | Q59765707 | ||
Charge-shift bonding and its manifestations in chemistry | Q60019606 | ||
Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton | Q60059609 | ||
Electron Localization Function at the Correlated Level: A Natural Orbital Formulation | Q61857798 | ||
Bonding in Methylalkalimetals (CH3M)n(M = Li, Na, K;n= 1, 4). Agreement and Divergences between AIM and ELF Analyses† | Q61857881 | ||
The nature of the C–As bonds in arsaalkynes: an atoms in molecules and electron localization function study | Q61919306 | ||
Maximal probability domains in linear molecules | Q62511289 | ||
Theoretical Evaluation of Electron Delocalization in Aromatic Molecules by Means of Atoms in Molecules (AIM) and Electron Localization Function (ELF) Topological Approaches | Q64033623 | ||
Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators | Q77821495 | ||
The full topology of the Laplacian of the electron density: scrutinising a physical basis for the VSEPR model | Q79119880 | ||
Bond order and valence indices: a personal account | Q79304042 | ||
Bonding indicators from electron pair density functionals | Q79845269 | ||
Electron pairing and chemical bonds: pair localization in ELF domains from the analysis of domain averaged Fermi holes | Q80135896 | ||
Understanding reaction mechanisms in organic chemistry from catastrophe theory applied to the electron localization function topology | Q81464480 | ||
Molecular core-valence correlation effects involving the post-d elements Ga–Rn: Benchmarks and new pseudopotential-based correlation consistent basis sets | Q82330465 | ||
P433 | issue | 16 | |
P407 | language of work or name | English | Q1860 |
P304 | page(s) | 3714-3725 | |
P577 | publication date | 2013-09-09 | |
P1433 | published in | ChemPhysChem | Q2012739 |
P1476 | title | Quantifying the nature of lone pair domains | |
P478 | volume | 14 |
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Q46221779 | Synthesis and characterization of fluorodinitroamine, FN(NO2)2. |
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