Works matching IS 1432881X AND DT 2020 AND VI 139 AND IP 3
Results: 30
The ground and first excited states of HoS studied by four-component relativistic KR-MCSCF and KRCI.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2586-z
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- Article
DNA cleavage by endonuclease I-DmoI: a QM/MM study and comparison with experimental data provide indications on the environmental effects.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2585-0
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- Article
Revisiting the negative dipole moment derivatives of HNgX molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2582-3
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- Article
The C–H bond activation by non-heme oxidant [(N4Py)FeIV(O)]2+ with external electric field.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2581-4
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Preface.
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- 2020
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- Publication type:
- Editorial
Rethinking the description of water product in polyatomic OH/OD + XH (X ≡ D, Br, NH2 and GeH3) reactions: theory/experimental comparison.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2577-0
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- Article
Theoretical design and rotational conformation analysis of molecular bevel gear with triptycene as rotator.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2576-1
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- Article
Catalytic ethylene oxidation by Cu–Au core–shell nanoclusters: a computational study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2575-2
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- Article
Mechanism and kinetic investigations of 5-fluorouracil tautomeric conversions in the gas phase: DFT and CBS-QB3 methods using multichannel Rice–Ramsperger–Kassel–Marcus steady-state approximation theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2574-3
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- Article
Determination of molecular properties for moscovium halides (McF and McCl).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2573-4
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- Article
Theoretical research on the photophysical properties of two series of iridium(III) complexes with β-ketoiminate and N,N′-diisopropylbenzamidinate ancillary ligands.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2572-5
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- Article
A theoretical investigation of the SO(B3Σ--X3Σ-) vibronic transition using accurate analytical potential energy functions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2571-6
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- Article
Evaluation of the electronic structure and charge transfer in the Cu2O22+ core using multiconfigurational methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2570-7
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- Article
Theorems and rules connecting bond energy and bond order with electronegativity equalization and hardness maximization.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2569-0
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- Article
Investigation of the hydrogen, halogen and pnicogen dimers by means of molecular face calculated by ab initio method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2568-1
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- Article
Structures and vertical detachment energies of water cluster anions (H2O)n− with n = 6–11.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2567-2
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Theoretical and experimental electronic spectra of neutral, monoprotonated and diprotonated dapsone.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2566-3
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- Article
Knoevenagel condensation versus Michael addition reaction in ionic-liquid-catalyzed synthesis of hexahydroquinoline: a SMD–DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2565-4
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- Article
Exact intrinsic half angular momentum from the Schrödinger equation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2564-5
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- Article
The nature of the chemical bond in NO3, neutral and anion.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2563-6
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- Article
Cooperative effect of hetero-nuclear MnNi+ cation enhancing C–H bond activation of cyclohexane: a theoretical study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2562-7
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- Article
Hydrogen-bonded contact ion pair in gaseous chloroethane: a multi-reference configuration interaction with singles and doubles (MR-CISD) study including extensivity corrections.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2561-8
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Theoretical study of geometric, optical, nonlinear optical, UV–Vis spectra and phosphorescence properties of iridium(III) complexes based on 5-nitro-2-(2′,4′-difluorophenyl)pyridyl.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2560-9
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- Article
A DFT study on the possibility of embedding a single Ti atom into the perfect stanene monolayer as a highly efficient gas sensor.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2559-2
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- Article
Prediction of the tautomer stability and acidity of phenacylpyridines in aqueous solution.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2558-3
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Study of organic reactions using chemical reactivity descriptors derived through a temperature-dependent approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2557-4
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- Article
Competing ultrafast photoinduced electron transfer and intersystem crossing of [Re(CO)3(Dmp)(His124)(Trp122)]+ in Pseudomonas aeruginosa azurin: a nonadiabatic dynamics study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2555-6
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- Article
Transition-metal-free polycyclic indoline formation via a free radical pathway: a computational mechanistic study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2554-7
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- Article
Evaluation of restricted probabilistic cellular automata on the exploration of the potential energy surface of Be6B11−.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2548-5
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Probing N-heterocyclic olefin as ancillary ligand in scandium-mediated CO2 to CO conversion.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-019-2528-9
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- Article