https://doi.org/10.1007/ s00214-020-02620-0
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Aromaticity of Cope and Claisen rearrangements.
142:40.
2023-01-01
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Ciprofloxacin/Topoisomerase-II complex as a promising dual UV?Vis/fluorescent probe: accomplishments and opportunities for the cancer diagnosis.
141:1-10.
2022-01-01
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Intramolecular force field for carboxylate Pt(II)-complexes.
141:1-14.
2022-01-01
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The ethanol-metal interaction in bimetallic clusters of Pt and Rh.
141:1-11.
2022-01-01
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A new active learning approach for global optimization of atomic clusters.
140:62.
2021-01-01
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Ab initio calculation of the excited states of nitropyrenes.
140:97.
2021-01-01
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Barium strontium titanate-based perovskite materials from DFT perspective: assessing the structural, electronic, vibrational, dielectric and energetic properties.
140:1-12.
2021-01-01
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Dielectric behavior of water in [bmim] [$$hbox {Tf}_2$$N] room-temperature ionic liquid: molecular dynamic study.
140:125.
2021-01-01
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Dramatic relativistic and magnetic Breit effects for the superheavy reaction Og-+-3Ts2-→-OgTs6: prediction of atomization energy and the existence of the superheavy octahedral oganesson hexatennesside OgTs6.
140:137.
2021-01-01
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Global optimization of ~ 1 nm MoS2 and CaCO3 nanoparticles.
140:1.
2021-01-01
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Investigating an Efficient and Accurate Protocol for Sampling Structures from Molecular Dynamics Simulations: A Close Look by Different Wavelet Families.
140:1-121.
2021-01-01
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N-dependent self-interaction corrections: Are they still appealing?.
140:130.
2021-01-01
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On the stabilization of the Li$$^+$$-Li$$^+$$ interaction by microsolvation with rare-gas atoms.
140:65.
2021-01-01
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Performance of new exchange-correlation functionals in providing vertical excitation energies of metal complexes.
140:146.
2021-01-01
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Quantum chemical investigation of the ground- and excited-state acidities of a dihydroxyfuranoflavylium cation.
140:90.
2021-01-01
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Relativistic effects for the superheavy reaction Og¿+¿2Ts2¿→¿OgTs4 (Td or D4h): dramatic relativistic effects for atomization energy of superheavy Oganesson tetratennesside OgTs4 and prediction of the existence of tetrahedral OgTs4.
140:75-1-75-5.
2021-01-01
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Taking the multiplicity inside the loop: active learning for structural and spin multiplicity elucidation of atomic clusters.
140:1-10.
2021-01-01
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Value of NMR relaxation parameters of diamagnetic molecules for quantum information processing: optimizing the coherent phase.
140:1-8.
2021-01-01
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A DFT and wave function theory study of hydrogen adsorption on small beryllium oxide clusters.
139:93.
2020-01-01
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A computational study of the ground and excited state acidities of synthetic analogs of red wine pyranoanthocyanins.
139:117.
2020-01-01
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A new method for optimizing a set of nonlinear parameters: application in total Hartree-Fock atomic energy calculations.
139:76.
2020-01-01
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A theoretical investigation of the $${{
m SO}}({{B}^{3}Sigma ^{-}{-}{X}^{3}Sigma ^{-}}$$SO(B3Σ--X3Σ-) vibronic transition using accurate analytical potential energy functions.
139:55.
2020-01-01
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Accurate atomic electron affinities calculated by using anionic Gaussian basis sets.
139:128.
2020-01-01
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An electronic point of view on the inhibition of ALK-5 by bioactive candidates related to cancer.
139:1-16.
2020-01-01
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Analyzing the N-H+¿π interactions of protonated tryptophan and phenylalkylamines using QTAIM, NCI, and NBO.
139:1-9.
2020-01-01
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Carboxymethylcellulose and cellulose xanthate matrices as potential adsorbent material for potentially toxic Cr3+, Cu2+ and Cd2+metal ions: a theoretical study.
139:1-8.
2020-01-01
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Computational design of synthetic receptors for drug detection: interaction between molecularly imprinted polymers and MDMA (3,4-methylenedioxymethamphetamine).
139:31.
2020-01-01
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DFT/TDDFT investigation on the structural and optical properties of Au13L clusters.
139:74.
2020-01-01
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Determination of molecular properties for moscovium halides (McF and McCl).
139:60.
2020-01-01
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Effect of chitosan/albendazole nanocarriers’ solvation by molecular dynamics.
139:01-15.
2020-01-01
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Effect ofchitosan/albendazole nanocarriers? solvation bymolecular dynamics.
1:105-121.
2020-01-01
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Effects on the aromaticity and on the biradicaloid nature of acenes by the inclusion of a cyclobutadiene linkage.
139:113.
2020-01-01
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Electron nuclear dynamics with plane wave basis sets: complete theory and formalism.
139:73.
2020-01-01
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Exact intrinsic half angular momentum from the Schrödinger equation.
139:51.
2020-01-01
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Excited states for hydrogen ion molecule confined by a prolate spheroidal boxes: variational approach.
139:1-7.
2020-01-01
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Formation of PS through radiative association.
139:1-38.
2020-01-01
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Heats of formation for aluminium compounds with EnAt1 and EnAt2.
139:135.
2020-01-01
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Heck arylation of acyclic olefins employing arenediazonium salts and chiral N,N ligands: new mechanistic insights from quantum-chemical calculations.
139:1.
2020-01-01
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High-temperature rate constants for CH3OCOH + OH reactions: the effects of multiple structures and paths.
139:85.
2020-01-01
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Hydrogen-bonded contact ion pair in gaseous chloroethane: a multi-reference configuration interaction with singles and doubles (MR-CISD) study including extensivity corrections.
139:49.
2020-01-01
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Impact of low-cost methods in the description of excimer and exciplex formation: pyrene-pyrene and pyrene-naphthalene case studies.
139:144.
2020-01-01
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Intercalation of small molecules in alkali metal fullerides superconductors.
139:1-7.
2020-01-01
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Neural network in the inverse problem of liquid argon structure factor: from gas-to-liquid radial distribution function.
139:28.
2020-01-01
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Non-conservation of activation energy barriers in the same chemical process: a cooperative (effect) proton transfer on (HF)n molecular aggregates.
139:1-11.
2020-01-01
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On the radicalar properties of graphene fragments: double-hybrid DFT and perturbation theory approaches.
139:118.
2020-01-01
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On the role of vibrational selective scaling for the calculation of enthalpies of formation using a composite method.
139:38-46.
2020-01-01
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Preface.
139:1-1713.
2020-01-01
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Probing N-heterocyclic olefin as ancillary ligand in scandium-mediated $$hbox {CO}_2$$CO2 to CO conversion.
139:42.
2020-01-01
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Quantum mechanics meets scaling theory near the critical point.
139:80.
2020-01-01
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Radiative association of P and Cl atoms.
139:1-202.
2020-01-01
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Reactivity and Stability of Ion Pairs, Dimers and Tetramers versus Solvent Polarity: SNAr Fluorination of 2-bromobenzonitrile with Tetramethylammonium Fluoride.
139:27.
2020-01-01
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Reference spaces for multireference coupled-cluster theory: the challenge of the CoH molecule.
139:71.
2020-01-01
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Revisiting the negative dipole moment derivatives of HNgX molecules.
139:70-xx.
2020-01-01
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Searching for distinct classes of atomic and molecular states using convergence and separability criteria.
139:149.
2020-01-01
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Surface-dependent properties of α-Ag2WO4: a joint experimental and theoretical investigation.
139:---.
2020-01-01
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The formation of H···X hydrogen bond, C···X carbon-halide or Si···X tetrel bonds on the silylene-halogen dimers (X-=-F or Cl): intermolecular strength, molecular orbital interactions and prediction of covalency.
139:131-148.
2020-01-01
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Theoretical O-CH3 bond dissociation enthalpies of selected aromatic and non-aromatic molecules.
139:75.
2020-01-01
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Theoretical analysis of the influence of C-H$$cdots $$O bonds on the NMR constants of uracil in DMSO.
139:155.
2020-01-01
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Theoretical and experimental electronic spectra of neutral, monoprotonated and diprotonated dapsone.
139:1-12.
2020-01-01
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Theoretical study of the adsorption of diphenylalanine on pristine graphene.
139:1-5.
2020-01-01
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Three-center two-electron bonds in the boranes B2H6 and B3H8− from the quantum interference perspective.
139:140.
2020-01-01
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W2SDD theory for computational thermochemistry: study of the addition of hydrogen halide to propene.
139:1/121-130.
2020-01-01
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Springer Science+Business Media
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https://openalex.org/S81945236
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