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Quantum-chemistry-aided identification, synthesis and experimental validation of model systems for conformationally controlled reaction studies: separation of the conformers of 2,3-dibromobuta-1,3-diene in the gas phase

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Pure Samples of Individual Conformers: The Separation of Stereoisomers of Complex Molecules Using Electric Fields

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Separating Para and Ortho Water

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Structure and Reactivity of Radical Ions: New Twists on Old Concepts

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Revisiting the concept of the (a)synchronicity of diels‐alder reactions based on the dynamics of quasiclassical trajectories

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Synthesen in der hydroaromatischen Reihe

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First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties

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Many-electron approaches in physics, chemistry and mathematics : a multidisciplinary view

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Towards the Computational Design of Compounds from First Principles

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Laser single photon ionization mass spectrometry of linear, branched and cyclic hexanes

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CMIstark: Python package for the Stark-effect calculation and symmetry classification of linear, symmetric and asymmetric top wavefunctions in dc electric fields

inferredcites →https://doi.org/10.1016/j.cplett.2013.11.010openalex-snapshot

Spatially separated polar samples of the cis and trans conformers of 3-fluorophenol

inferredcites →https://doi.org/10.1016/j.cplett.2017.03.063openalex-snapshot

A computational study of the Diels-Alder reactions between 2,3-dibromo-1,3-butadiene and maleic anhydride

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Computation and Experiment: A Powerful Combination to Understand and Predict Reactivities

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Torsional Potentials of Glyoxal, Oxalyl Halides, and Their Thiocarbonyl Derivatives: Challenges for Popular Density Functional Approximations

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Design of Organocatalysts for Asymmetric Propargylations through Computational Screening

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Pericyclic Reaction Transition States: Passions and Punctilios, 1935-1995

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High-Precision Simultaneous Determination of Multiple Small Kinetic Isotope Effects at Natural Abundance

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Mechanism of the Diels-Alder reaction: reactions of butadiene with ethylene and cyanoethylenes

inferredcites →https://doi.org/10.1021/ja8017994openalex-snapshot

The Putative Diels−Alderase Macrophomate Synthase is an Efficient Aldolase

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The Direct Organocatalytic Asymmetric Mannich Reaction: Unmodified Aldehydes as Nucleophiles

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Observation of different reactivities of para and ortho-water towards trapped diazenylium ions

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Ionization Study of Isomeric Molecules in Strong-field Laser Pulses

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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

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Understanding the mechanism of polar Diels–Alder reactions

inferredcites →https://doi.org/10.1039/c1cp22592hopenalex-snapshot

DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections

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Computational design of molecules for an all-quinone redox flow battery

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A 118 nm vacuum ultraviolet laser/time-of-flight mass spectroscopic study of methanol and ethanol clusters in the vapor phase

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Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar

inferredcites →https://doi.org/10.1063/1.3194287openalex-snapshot

Quantum-state selection, alignment, and orientation of large molecules using static electric and laser fields

inferredcites →https://doi.org/10.1063/1.4869100openalex-snapshot

Chemical reactions of conformationally selected 3-aminophenol molecules in a beam with Coulomb-crystallized Ca+ ions

inferredcites →https://doi.org/10.1063/1.4996911openalex-snapshot

An ion trap time-of-flight mass spectrometer with high mass resolution for cold trapped ion experiments

inferredcites →https://doi.org/10.1063/1.5003065openalex-snapshot

Analytical energy gradients for explicitly correlated wave functions. I. Explicitly correlated second-order Møller-Plesset perturbation theory

inferredcites →https://doi.org/10.1063/1.5020436openalex-snapshot

Analytical energy gradients for explicitly correlated wave functions. II. Explicitly correlated coupled cluster singles and doubles with perturbative triples corrections: CCSD(T)-F12

inferredcites →https://doi.org/10.1063/1.5026145openalex-snapshot

Note: Knife edge skimming for improved separation of molecular species by the deflector

inferredcites →https://doi.org/10.1063/1.5114981openalex-snapshot

Reactive atomistic simulations of Diels-Alder reactions: The importance of molecular rotations

inferredcites →https://doi.org/10.1080/00268976.2010.526641openalex-snapshot

Explicitly correlated coupled cluster methods with pair-specific geminals

inferredcites →https://doi.org/10.1080/0144235x.2015.1077838openalex-snapshot

Spatially-controlled complex molecules and their applications

inferredcites →https://doi.org/10.1088/1367-2630/ab34e8openalex-snapshot

Strong-field photoelectron momentum imaging of OCS at finely resolved incident intensities

inferredcites →https://doi.org/10.1103/physreva.64.013405openalex-snapshot

Intense-field laser ionization rates in atoms and molecules

inferredcites →https://doi.org/10.1103/physreva.82.052513openalex-snapshot

Optimizing the resolution of the alternating-gradient m/μ selector

inferredcites →https://doi.org/10.1103/physrevlett.100.133003openalex-snapshot

Selector for Structural Isomers of Neutral Molecules

inferredcites →https://doi.org/10.1126/science.1242271openalex-snapshot

Specific Chemical Reactivities of Spatially Separated 3-Aminophenol Conformers with Cold Ca + Ions

inferredcites →https://doi.org/10.1140/epjti/s40485-016-0032-3openalex-snapshot

Design and characterization of a linear quadrupole ion trap for high-resolution Coulomb-crystal time-of-flight mass spectrometry

inferredcites →https://doi.org/10.1366/0003702924125564openalex-snapshot

Tunable, Coherent Vacuum Ultraviolet Radiation for Photoionization Mass Spectrometry

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1080/00268976.2021.1965234openalex-extracted

A novel crossed-molecular-beam experiment for investigating reactions of state- and conformationally selected strong-field-seeking molecules

inferred← citeshttps://doi.org/10.1021/acs.jpca.0c05893openalex-snapshot

Spatial Separation of the Conformers of Methyl Vinyl Ketone

inferred← citeshttps://doi.org/10.1021/acsami.5c26334openalex-snapshot

Dual-Site Coordination Regulated Crystallization for High-Performance MAPbBr 3 X-ray Detection

inferred← citeshttps://doi.org/10.1021/jacs.1c04329openalex-snapshot

Switching on H-Tunneling through Conformational Control

inferred← citeshttps://doi.org/10.1038/s41467-021-26309-5openalex-snapshot

Conformer-specific polar cycloaddition of dibromobutadiene with trapped propene ions

inferred← citeshttps://doi.org/10.1038/s41557-024-01590-1openalex-snapshot

Collisional alignment and molecular rotation control the chemi-ionization of individual conformers of hydroquinone with metastable neon

inferred← citeshttps://doi.org/10.1039/d3cp01416aopenalex-snapshot

Conformational and state-specific effects in reactions of 2,3-dibromobutadiene with Coulomb-crystallized calcium ions

inferred← citeshttps://doi.org/10.1039/d3fd00172eopenalex-snapshot

Isomeric and rotational effects in the chemi-ionisation of 1,2-dibromoethene with metastable neon atoms

inferred← citeshttps://doi.org/10.1039/d5cp01256bopenalex-snapshot

Isomer-selective dissociation dynamics of 1,2-dibromoethene ionised by femtosecond-laser radiation

inferred← citeshttps://doi.org/10.2139/ssrn.5914961openalex-snapshot

Dual-Site Coordination Regulated Crystallization for High-Performance MAPbBr3 X-ray Detectors

inferred← citeshttps://doi.org/10.3204/pubdb-2021-03818openalex-snapshot

Conformational and state-specific effects in reactions of 2,3-dibromobutadiene with Coulomb-crystallized calcium ions

inferred← citeshttps://doi.org/10.3390/sym14020317openalex-snapshot

Conformer Selection by Electrostatic Hexapoles: A Theoretical Study on 1-Chloroethanol and 2-Chloroethanol

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