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Pseudo-Jahn–Teller Effect—A Two-State Paradigm in Formation, Deformation, and Transformation of Molecular Systems and Solids
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The Jahn-Teller Effect in Solids
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Pseudo Jahn–Teller Origin of Nonplanarity and Rectangular-Ring Structure of Tetrafluorocyclobutadiene
inferredcites →https://doi.org/10.1021/jp3084716openalex-snapshot
Understanding of the Buckling Distortions in Silicene
inferredcites →https://doi.org/10.1021/jp800514nopenalex-snapshot
Aromaticity and Antiaromaticity in 4-, 6-, 8-, and 10-Membered Conjugated Hydrocarbon Rings
inferredcites →https://doi.org/10.1021/jp970615ropenalex-snapshot
Energy Component Analysis of the Pseudo-Jahn−Teller Effect in the Ground and Electronically Excited States of the Cyclic Conjugated Hydrocarbons: Cyclobutadiene, Benzene, and Cyclooctatetraene
inferredcites →https://doi.org/10.1021/jp990435copenalex-snapshot
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inferredcites →https://doi.org/10.1021/ol902866nopenalex-snapshot
Why Are Perfluorocyclobutadiene and Some Other (CF)nq Rings Non-Planar?
inferredcites →https://doi.org/10.1021/om1006038openalex-snapshot
Flattening a Puckered Pentasilacyclopentadienide Ring by Suppression of the Pseudo Jahn−Teller Effect
inferredcites →https://doi.org/10.1038/nmat1804openalex-snapshot
Multiferroics: a magnetic twist for ferroelectricity
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Multiferroics: progress and prospects in thin films
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View from the bridge: a pseudo-Jahn–Teller approach to transition metal hydrosilane complexes
inferredcites →https://doi.org/10.1039/b908110kopenalex-snapshot
The giant magnetic anisotropy energy of Fe+ ions in SrCl2
inferredcites →https://doi.org/10.1039/c0cp00900hopenalex-snapshot
Pseudo Jahn–Teller origin of cis–trans and other conformational changes. The role of double bonds
inferredcites →https://doi.org/10.1039/c1cp21163copenalex-snapshot
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inferredcites →https://doi.org/10.1039/c1cp21191aopenalex-snapshot
Homo- and heteronuclear alkali metal trimers formed on helium nanodroplets. Part II. Femtosecond spectroscopy and spectra assignments
inferredcites →https://doi.org/10.1039/c1cp21959fopenalex-snapshot
Planarity takes over in the CxHxP6−x (x = 0–6) series at x = 4
inferredcites →https://doi.org/10.1039/qr9682200457openalex-snapshot
Iron, cobalt, and nickel complexes having anomalous magnetic moments
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The vibrational energies of ozone up to the dissociation threshold: Dynamics calculations on an accurate potential energy surface
inferredcites →https://doi.org/10.1063/1.1517990openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.1520132openalex-snapshot
Pseudo Jahn–Teller origin of instability of molecular high-symmetry configurations: Novel numerical method and results
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Metastable states of ozone calculated on an accurate potential energy surface
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Relaxation of the Molecular Charge Distribution and the Vibrational Force Constant
inferredcites →https://doi.org/10.1063/1.1734577openalex-snapshot
Geometry of the Alkaline-Earth Dihalides
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Orbital disproportionation and spin crossover as a pseudo Jahn-Teller effect
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Diradicals, antiaromaticity, and the pseudo-Jahn-Teller effect: Electronic and rovibronic structures of the cyclopentadienyl cation
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Multistate vibronic interactions in difluorobenzene radical cations. II. Quantum dynamical simulations
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Insulators containing CuCl 4X22− ( X=H2 O, NH 3 ) units: Origin of the orthorhombic distortion observed only for CuCl 4 (H 2 O) 22−
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Revisiting symmetry breaking in BNB: The key role of electronic correlation
inferred← citeshttps://doi.org/10.1016/j.cplett.2015.07.038openalex-snapshot
NH3 and PH3 adsorption through single walled ZnS nanotube: First principle insight
inferred← citeshttps://doi.org/10.1016/j.cplett.2017.04.070openalex-snapshot
Relating transition-state spectroscopy to standard chemical spectroscopic processes
inferred← citeshttps://doi.org/10.1016/j.cplett.2017.12.038openalex-snapshot
Singlet-triplet interaction in linear triatomic molecules
inferred← citeshttps://doi.org/10.1016/j.cplett.2019.137072openalex-snapshot
Pseudo-Jahn-Teller effect on the lowest triplet state of para-benzoquinone involving inequivalent carbonyl bonds
inferred← citeshttps://doi.org/10.1016/j.crhy.2015.01.009openalex-snapshot
Mechanisms and origin of multiferroicity
inferred← citeshttps://doi.org/10.1016/j.envres.2026.125087openalex-snapshot
Long-term environmental aging of HKUST-1, UiO-66, UiO-66-NH2 and MIL-100 under simulated acid rain and soil conditions
inferred← citeshttps://doi.org/10.1016/j.flatc.2017.10.001openalex-snapshot
Manipulation of structure and properties of two-dimensional systems employing the pseudo Jahn-Teller effect
inferred← citeshttps://doi.org/10.1016/j.heliyon.2019.e02579openalex-snapshot
Quantum-classical mechanics as an alternative to quantum mechanics in molecular and chemical physics
inferred← citeshttps://doi.org/10.1016/j.jallcom.2019.153152openalex-snapshot
Synthesis, structure and optical properties of layered M4Nb6O17⋅nH2O (M = K, Rb, Cs) hexaniobates
inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2022.111775openalex-snapshot
Ruffling is Essential for Staphylococcus aureus IsdG-catalyzed Degradation of Heme to Staphylobilin
inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2023.112300openalex-snapshot
Second-sphere tuning of analogues for the ferric-hydroperoxoheme form of Mycobacterium tuberculosis MhuD
inferred← citeshttps://doi.org/10.1016/j.jmat.2026.101329openalex-snapshot
Why tantalum supercharges (oxy)halide electrolytes?
inferred← citeshttps://doi.org/10.1016/j.jmmm.2018.06.029openalex-snapshot
Multiferroism and magnetic ordering in new NiBO3 (B = Ti, Ge, Zr, Sn, Hf and Pb) materials: A DFT study
inferred← citeshttps://doi.org/10.1016/j.jmmm.2019.02.042openalex-snapshot
Magnetic, electronic, ferroelectric, structural and topological analysis of AlFeO3, FeAlO3, FeVO3, BiFeO3 and PbFeO3 materials: Theoretical evidences of magnetoelectric coupling
inferred← citeshttps://doi.org/10.1016/j.jmst.2024.05.066openalex-snapshot
Polarization- and stress-related lattice dynamics in solid-solution perovskite ferroelectrics
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2021.121811openalex-snapshot
The complete electronic structure and mechanism of the methionine synthase process as determined by the MCSCF method
inferred← citeshttps://doi.org/10.1016/j.jssc.2024.124577openalex-snapshot
Oxygen vacancy-induced plasmonic and polaronic excitations in rubidium- and potassium-doped hexagonal tungsten bronzes
inferred← citeshttps://doi.org/10.1016/j.matchemphys.2020.123792openalex-snapshot
Temperature-dependent dielectric loss in BaTiO3: Competition between tunnelling probability and electron-phonon interaction
inferred← citeshttps://doi.org/10.1016/j.matchemphys.2023.127534openalex-snapshot
Cooperative Pseudo Jahn Teller distortion derives phase transitions in bismuth oxide
inferred← citeshttps://doi.org/10.1016/j.molstruc.2015.05.029openalex-snapshot
Pseudo Jahn-Teller origin of puckering in cyclohexahomoatomic molecules E6 (E = S, Se, Te) and restoring S6 planar ring configuration
inferred← citeshttps://doi.org/10.1016/j.molstruc.2016.09.030openalex-snapshot
Molecular structures and intramolecular dynamics of pentahalides
inferred← citeshttps://doi.org/10.1016/j.molstruc.2026.147381openalex-snapshot
Structural changes of 1,2-dicyanobenzene upon electronic excitation to the lowest excited singlet state from a Franck-Condon analysis
inferred← citeshttps://doi.org/10.1016/j.nxmate.2023.100048openalex-snapshot
Off-centering thermoelectrics
inferred← citeshttps://doi.org/10.1016/j.physb.2014.09.048openalex-snapshot
Pseudo Jahn–Teller origin of ferroelectric instability in BaTiO3 type perovskites: The Green's function approach and beyond
inferred← citeshttps://doi.org/10.1016/j.physb.2026.419209openalex-snapshot
Effects of structural distortion on the photovoltaic and thermoelectric properties of RbGeI3: A comparative first-principles study of cubic and D-cubic phases
inferred← citeshttps://doi.org/10.1016/j.physc.2017.11.017openalex-snapshot
Impact of superconducting gap on the phonon mode mixing itinerant and localized electron states
inferred← citeshttps://doi.org/10.1016/j.pmatsci.2019.05.003openalex-snapshot
Flexoelectricity in solids: Progress, challenges, and perspectives
inferred← citeshttps://doi.org/10.1016/j.poly.2014.12.004openalex-snapshot
Out-of-centre distortions around an octahedrally coordinated Ti4+ in BaTiO3
inferred← citeshttps://doi.org/10.1016/j.poly.2026.118344openalex-snapshot
On the coordination chemistry of manganese(III) complexes studied by EXAFS
inferred← citeshttps://doi.org/10.1016/j.saa.2020.119395openalex-snapshot
Solvatochromy and symmetry breaking in two quadrupolar oligophenylenevinylenes
inferred← citeshttps://doi.org/10.1016/j.saa.2021.120824openalex-snapshot
Polarity and strong sensitivity to external electric field in azacrown oligophenylenevinylene
inferred← citeshttps://doi.org/10.1016/j.spmi.2016.11.032openalex-snapshot
NO 2 adsorption behaviour on germanene nanosheet – A first-principles investigation
inferred← citeshttps://doi.org/10.1016/j.ssc.2015.10.019openalex-snapshot
Electronic and transport properties of structural defects in monolayer germanene: An ab initio investigation
inferred← citeshttps://doi.org/10.1021/acs.accounts.1c00741openalex-snapshot
Chemistry, Structure, and Function of Lone Pairs in Extended Solids
inferred← citeshttps://doi.org/10.1021/acs.biochem.0c00892openalex-snapshot
A Dynamic Substrate is Required for MhuD-Catalyzed Degradation of Heme to Mycobilin
inferred← citeshttps://doi.org/10.1021/acs.cgd.0c01355openalex-snapshot
Symmetry-Dependent Intermolecular π–π Stacking Directed by Hydrogen Bonding in Racemic Copper-Phenanthroline Compounds
inferred← citeshttps://doi.org/10.1021/acs.cgd.9b00034openalex-snapshot
Ligand Engineering for Broadening Infrared Luminescence of Kramers Ytterbium Ions in Disordered Sesquioxides
inferred← citeshttps://doi.org/10.1021/acs.chemmater.2c01779openalex-snapshot
Mapping the Room-Temperature Dynamic Stabilities of Inorganic Halide Double Perovskites
inferred← citeshttps://doi.org/10.1021/acs.chemmater.3c01733openalex-snapshot
Impact of Chiral Symmetry Breaking on Spin-Texture and Lone Pair Expression in Chiral Crystals of Hybrid Antimony and Bismuth Halides
inferred← citeshttps://doi.org/10.1021/acs.chemmater.4c01701openalex-snapshot
Tuning the Optical Absorption Edge of Vacancy-Ordered Double Perovskites through Metal Precursor and Solvent Selection
inferred← citeshttps://doi.org/10.1021/acs.chemmater.5c00870openalex-snapshot
Stabilization of the Polar 0D Cs4Nb2–xTaxS11 with Phase-Matched Second-Harmonic Generation and High Laser-Induced Damage Threshold
inferred← citeshttps://doi.org/10.1021/acs.chemmater.5c03056openalex-snapshot
Anion-Centered Engineering for Simultaneously Enhancing Birefringence and Band Gap in Chalcogenides
inferred← citeshttps://doi.org/10.1021/acs.chemmater.6c01888openalex-snapshot
Negative Thermal Expansion in a Versatile Family of A2M2O7: Materials, Mechanism, and Application
inferred← citeshttps://doi.org/10.1021/acs.chemmater.7b01567openalex-snapshot
Polar Magnets in Double Corundum Oxides
inferred← citeshttps://doi.org/10.1021/acs.chemmater.8b04447openalex-snapshot
Stoichiometric Control over Ferroic Behavior in Ba(Ti1–xFex)O3 Nanocrystals
inferred← citeshttps://doi.org/10.1021/acs.chemmater.9b00786openalex-snapshot
Competing Polar and Antipolar Structures in the Ruddlesden–Popper Layered Perovskite Li2SrNb2O7
inferred← citeshttps://doi.org/10.1021/acs.chemmater.9b02373openalex-snapshot
Weak Ferroelectricity in n = 2 Pseudo Ruddlesden–Popper-Type Niobate Li2SrNb2O7
inferred← citeshttps://doi.org/10.1021/acs.chemrev.0c00718openalex-snapshot
Jahn–Teller and Pseudo-Jahn–Teller Effects: From Particular Features to General Tools in Exploring Molecular and Solid State Properties
inferred← citeshttps://doi.org/10.1021/acs.chemrev.6b00770openalex-snapshot
Capturing Chemistry in Action with Electrons: Realization of Atomically Resolved Reaction Dynamics
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.1c01242openalex-snapshot
Next Generation Cuprous Phenanthroline MLCT Photosensitizer Featuring Cyclohexyl Substituents
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.1c01277openalex-snapshot
s–p Mixing in Stereochemically Active Lone Pairs Drives the Formation of 1D Chains of Lead Bromide Square Pyramids
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.1c03893openalex-snapshot
The Role of the Bi3+ Lone Pair Effect in Bi(H3O)(SO4)2, Bi(HSO4)3, and Bi2(SO4)3
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.4c00599openalex-snapshot
Understanding Pressure Effects on Structural, Optical, and Magnetic Properties of CsMnF4 and Other 3dn Compounds
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.4c04167openalex-snapshot
Factorizing the Nephelauxetic Effect in Heteroleptic Molecular Rubies
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5b01157openalex-snapshot
(Bis(terpyridine))copper(II) Tetraphenylborate: A Complex Example for the Jahn–Teller Effect
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5b01193openalex-snapshot
Metal-to-Ligand Charge-Transfer Emissions of Ruthenium(II) Pentaammine Complexes with Monodentate Aromatic Acceptor Ligands and Distortion Patterns of their Lowest Energy Triplet Excited States
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5b01241openalex-snapshot
Electronic Structure of Ru2(II,II) Oxypyridinates: Synthetic, Structural, and Theoretical Insights into Axial Ligand Binding
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5b02252openalex-snapshot
Large Ligand Folding Distortion in an Oxomolybdenum Donor–Acceptor Complex
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5b02287openalex-snapshot
Multifrequency cw-EPR and DFT Studies of an Apparent Compressed Octahedral Cu(II) Complex
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5c02760openalex-snapshot
EPR and 31P ENDOR Characterization of Pseudo-Jahn–Teller Dynamics and N2 Activation in Functional Nitrogenase Models, P3EM(N2) (M = Fe, Co; E = Si, B, C)
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5c04747openalex-snapshot
Noninnocence Driven Superexchange Within a Ti 2+ /Ti 4+ Mixed Valence Complex
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6b01193openalex-snapshot
Ambient-Temperature Spin-State Switching Achieved by Protonation of the Amino Group in [Fe(H2Bpz2)2(bipy-NH2)]
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6b01539openalex-snapshot
Main-Group Halide Semiconductors Derived from Perovskite: Distinguishing Chemical, Structural, and Electronic Aspects
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6c00533openalex-snapshot
Generalizing Reversible Triplet–Triplet Energy Transfer as a Strategy to Increase Excited-State Lifetime in Copper(I) Charge-Transfer Chromophores
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6c01622openalex-snapshot
Lattice Geometry Modulation of Heisenberg Superexchange in B/C/N-Substituted MXenes
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6c01946openalex-snapshot
Lead Lα 1 High Energy Resolution Fluorescence Detected X-ray Absorption Spectroscopy: A Powerful Tool for Chemical Speciation of Lead
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6c02210openalex-snapshot
Antiferroelectric Phase Transition in Titanite-Type Solid Solutions Na(Nb,Ta)GeO5
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.8b02767openalex-snapshot
High-Pressure Synthesis, Crystal Structure, Chemical Bonding, and Ferroelectricity of LiNbO3-Type LiSbO3
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.9b00178openalex-snapshot
Understanding the Structure and Ground State of the Prototype CuF2 Compound Not Due to the Jahn–Teller Effect
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.9b00668openalex-snapshot
UV–Vis Absorption Spectroscopy of Polonium(IV) Chloride Complexes: An Electronic Structure Theory Study
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00419openalex-snapshot
Unified Hamiltonian Formalism of Jahn–Teller and Pseudo-Jahn–Teller Problems in Axial Symmetries
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00782openalex-snapshot
The Unified Hamiltonian Formalism of Spin–Orbit Jahn–Teller and Pseudo-Jahn–Teller Problems in All Axial Symmetries
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00321openalex-snapshot
Cyclopropenyl Anions: Carbon Tunneling or Diradical Formation? A Contest between Jahn–Teller and Hund
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00364openalex-snapshot
Geometric Rotation of the Nuclear Gradient at a Conical Intersection: Extension to Complex Rotation of Diabatic States
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00267openalex-snapshot
Mixed-Valence Molecular Unit for Quantum Cellular Automata: Beyond the Born–Oppenheimer Paradigm through the Symmetry-Assisted Vibronic Approach
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00787openalex-snapshot
General Formalism of Vibronic Hamiltonians for Tetrahedral and Octahedral Systems: Problems That Involve T, E States and t, e Vibrations
inferred← citeshttps://doi.org/10.1021/acs.joc.5b01546openalex-snapshot
Theoretical Analysis of the Fragmentation of (CO)5: A Symmetry-Allowed Highly Exothermic Reaction that Follows a Stepwise Pathway
inferred← citeshttps://doi.org/10.1021/acs.joc.7b02089openalex-snapshot
Why Do Cumulene Ketones Kink?
inferred← citeshttps://doi.org/10.1021/acs.joc.8b00656openalex-snapshot
Cethrene: The Chameleon of Woodward–Hoffmann Rules
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c06107openalex-snapshot
Stability and Dissociation of Ethylenedione (OCCO)
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c11296openalex-snapshot
Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c11609openalex-snapshot
Key Role of Deep Orbitals in the dx2–y2–d3z2–r2 Gap in Tetragonal Complexes and 10Dq
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c00573openalex-snapshot
Comparison of the Microsolvation of CaX2 (X = F, Cl, Br, I) in Water: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c01007openalex-snapshot
Stationary Points on Potential Energy Surface of Cyclic C3H3 with Coupled-Cluster Approaches and Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c01345openalex-snapshot
Infrared Spectra and Theoretical Calculations of BSe2 and BSe2–: The Pseudo-Jahn–Teller Effect
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c08912openalex-snapshot
Jahn–Teller Effect in Orthorhombic Manganites: Ab Initio Hamiltonian and Roto-vibrational Spectrum
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c01605openalex-snapshot
Harnessing Colossal Magnetic Anisotropy in Sandwiched 3d 2 -Metallocenes
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c02021openalex-snapshot
Do Planar Tetracoordinate Fluorine Atoms Exist? Revisiting a Theoretical Prediction
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c03048openalex-snapshot
Comment on “Potential Energy Surface of Group 11 Trimers (Cu, Ag, Au): Bond Angle Isomerism in Au 3 ”
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c04424openalex-snapshot
Unraveling the Mechanisms of the Formations and Transformations of Metal–Ligand Charge Transfer States in [Ru(tpy)2]2+*: Consequences of Jahn–Teller Conical Intersections and the Pseudo–Jahn–Teller Effect
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b01787openalex-snapshot
Jahn–Teller Distortion in Polyoligomeric Silsesquioxane (POSS) Cations
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b05186openalex-snapshot
Localization–Delocalization in Bridged Mixed-Valence Metal Clusters: Vibronic PKS Model Revisited
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b10543openalex-snapshot
Puckering Energetics and Optical Activities of [7]Circulene Conformers
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c00196openalex-snapshot
Infrared Multiple Photon Dissociation Spectroscopy of the H–H Stretching Mode and Low-Lying Electronic Transitions in Fe+(H2)1,2 and Fe+(D2)1,2
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c02662openalex-snapshot
Theoretical Elucidation of Photoelectron Spectrum of Diphosphatriazolate Anion, P2N3–
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b09632openalex-snapshot
Numerical Estimation of the Pseudo-Jahn–Teller Effect Using Nonadiabatic Coupling Integrals in Monocyclic and Bicyclic Conjugated Molecules
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b09886openalex-snapshot
Geometry and Electronic Structure of Titanabenzene and Its Valence Isomers
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b12938openalex-snapshot
Toward the Mechanism of Perchlorinated Cyclopentasilane (Si5Cl10) Ring Flattening in the [Si5Cl10·2Cl]2– Dianion
inferred← citeshttps://doi.org/10.1021/acs.jpca.6c00549openalex-snapshot
Implications from Geometric Phase for Circulating Far Away Conical Intersection(s)
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b11052openalex-snapshot
Mechanism of Charged, Neutral, Mono-, and Polyatomic Donor Ligand Coordination to Perchlorinated Cyclohexasilane (Si6Cl12)
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b12810openalex-snapshot
Natural Bond Orbital Theory of Pseudo-Jahn–Teller Effects
inferred← citeshttps://doi.org/10.1021/acs.jpca.8b05331openalex-snapshot
DFT Variants for Mixed-Metal Oxides. Benchmarks Using Multi-Center Cluster Models
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b05072openalex-snapshot
Analysis of Density Functional Tight Binding with Natural Bonding Orbitals
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