Found: 152
Select item for more details and to access through your institution.
The Interplay between ππ*/nπ* Excited States in Gas-Phase Thymine: A Quantum Dynamical Study.
- Published in:
- ChemPhysChem, 2011, v. 12, n. 10, p. 1957, doi. 10.1002/cphc.201001080
- By:
- Publication type:
- Article
The Proton Affinity and Gas-Phase Basicity of Sulfur Dioxide.
- Published in:
- ChemPhysChem, 2011, v. 12, n. 1, p. 112, doi. 10.1002/cphc.201000920
- By:
- Publication type:
- Article
Inside Cover: The Proton Affinity and Gas-Phase Basicity of Sulfur Dioxide (ChemPhysChem 1/2011).
- Published in:
- ChemPhysChem, 2011, v. 12, n. 1, p. 2, doi. 10.1002/cphc.201190003
- By:
- Publication type:
- Article
Environmental Effects in Computational Spectroscopy: Accuracy and Interpretation.
- Published in:
- ChemPhysChem, 2010, v. 11, n. 9, p. 1812, doi. 10.1002/cphc.200900976
- By:
- Publication type:
- Article
Absorption Spectrum of A-T DNA Unraveled by Quantum Mechanical Calculations in Solution on the (dA)<sub>2</sub>⋅(dT)<sub>2</sub> Tetramer.
- Published in:
- ChemPhysChem, 2008, v. 9, n. 17, p. 2531, doi. 10.1002/cphc.200800617
- By:
- Publication type:
- Article
A Parameter-Free Quantum-Mechanical Approach for Calculating Electron-Transfer Rates for Large Systems in Solution.
- Published in:
- ChemPhysChem, 2006, v. 7, n. 6, p. 1211, doi. 10.1002/cphc.200600069
- By:
- Publication type:
- Article
Spectroscopic Properties in the Liquid Phase: Combining High-Level Ab Initio Calculations and Classical Molecular Dynamics.
- Published in:
- ChemPhysChem, 2006, v. 7, n. 1, p. 148, doi. 10.1002/cphc.200500357
- By:
- Publication type:
- Article
Tailor‐made computational protocols for precise characterization of small biological building blocks using QM and MM approaches.
- Published in:
- Biopolymers, 2018, v. 109, n. 10, p. N.PAG, doi. 10.1002/bip.23109
- By:
- Publication type:
- Article
L-DOPA and Droxidopa: From Force Field Development to Molecular Docking into Human β 2 -Adrenergic Receptor.
- Published in:
- Life (2075-1729), 2022, v. 12, n. 9, p. 1393, doi. 10.3390/life12091393
- By:
- Publication type:
- Article
The Δ<sup>2,2′</sup>-Bi(2 H-1,4-benzothiazine) Structural Motif of Red Hair Pigments Revisited: Photochromism and Acidichromism in a Unique Four-State System.
- Published in:
- European Journal of Organic Chemistry, 2012, v. 2012, n. 27, p. 5136, doi. 10.1002/ejoc.201200673
- By:
- Publication type:
- Article
Discovering the Elusive Global Minimum in a Ternary Chiral Cluster: Rotational Spectra of Propylene Oxide Trimer.
- Published in:
- Angewandte Chemie International Edition, 2020, v. 59, n. 50, p. 22427, doi. 10.1002/anie.202010055
- By:
- Publication type:
- Article
The Unexplored World of Cycloalkene–Water Complexes: Primary and Assisting Interactions Unraveled by Experimental and Computational Spectroscopy.
- Published in:
- Angewandte Chemie International Edition, 2019, v. 58, n. 39, p. 13935, doi. 10.1002/anie.201906977
- By:
- Publication type:
- Article
Unveiling the Sulfur–Sulfur Bridge: Accurate Structural and Energetic Characterization of a Homochalcogen Intermolecular Bond.
- Published in:
- Angewandte Chemie International Edition, 2018, v. 57, n. 48, p. 15822, doi. 10.1002/anie.201810637
- By:
- Publication type:
- Article
Theory Meets Experiment for Noncovalent Complexes: The Puzzling Case of Pnicogen Interactions.
- Published in:
- Angewandte Chemie International Edition, 2018, v. 57, n. 42, p. 13853, doi. 10.1002/anie.201807751
- By:
- Publication type:
- Article
Correct Modeling of Cisplatin: a Paradigmatic Case.
- Published in:
- Angewandte Chemie International Edition, 2017, v. 56, n. 44, p. 13838, doi. 10.1002/anie.201707683
- By:
- Publication type:
- Article
The Borderline between Reactivity and Pre-reactivity of Binary Mixtures of Gaseous Carboxylic Acids and Alcohols.
- Published in:
- Angewandte Chemie International Edition, 2017, v. 56, n. 14, p. 3872, doi. 10.1002/anie.201612231
- By:
- Publication type:
- Article
Structural features of the carbon-sulfur chemical bond: a semi-experimental perspective.
- Published in:
- Canadian Journal of Chemistry, 2016, v. 94, n. 12, p. 1065, doi. 10.1139/cjc-2016-0282
- By:
- Publication type:
- Article
Vibrational Comfort on Board the Vehicle: Influence of Speed Bumps and Comparison between Different Categories of Vehicle.
- Published in:
- Advances in Acoustics & Vibration, 2016, p. 1, doi. 10.1155/2016/2676021
- By:
- Publication type:
- Article
Computational Design, Synthesis, and Mechanochromic Properties of New Thiophene-Based π-Conjugated Chromophores.
- Published in:
- Chemistry - A European Journal, 2013, v. 19, n. 6, p. 1996, doi. 10.1002/chem.201203672
- By:
- Publication type:
- Article
Double CH Activation of Ethane by Metal-Free SO<sub>2</sub><sup>.+</sup> Radical Cations.
- Published in:
- Chemistry - A European Journal, 2010, v. 16, n. 21, p. 6234, doi. 10.1002/chem.200903588
- By:
- Publication type:
- Article
Structural and Electronic Evolution of Ethanolamine upon Microhydration: Insights from Hyperfine Resolved Rotational Spectroscopy.
- Published in:
- Angewandte Chemie, 2024, v. 136, n. 40, p. 1, doi. 10.1002/ange.202408622
- By:
- Publication type:
- Article
Gestapelt, nicht geklebt: Enthüllung der π→π*‐Wechselwirkung mithilfe des Benzofuran‐Formaldehyd‐Komplexes.
- Published in:
- Angewandte Chemie, 2022, v. 134, n. 1, p. 1, doi. 10.1002/ange.202113737
- By:
- Publication type:
- Article
Discovering the Elusive Global Minimum in a Ternary Chiral Cluster: Rotational Spectra of Propylene Oxide Trimer.
- Published in:
- Angewandte Chemie, 2020, v. 132, n. 50, p. 22613, doi. 10.1002/ange.202010055
- By:
- Publication type:
- Article
The Unexplored World of Cycloalkene–Water Complexes: Primary and Assisting Interactions Unraveled by Experimental and Computational Spectroscopy.
- Published in:
- Angewandte Chemie, 2019, v. 131, n. 39, p. 14073, doi. 10.1002/ange.201906977
- By:
- Publication type:
- Article
Interplay between 'Neutral' and 'Charge-Transfer' Excimers Rules the Excited State Decay in Adenine-Rich Polynucleotides.
- Published in:
- Angewandte Chemie International Edition, 2011, v. 50, n. 50, p. 12016, doi. 10.1002/anie.201104382
- By:
- Publication type:
- Article
Modulation of intramolecular proton transfer by electronic excitation and environment: 2-Pyridone as a case study.
- Published in:
- Journal of Computational Chemistry, 1994, v. 15, n. 4, p. 395, doi. 10.1002/jcc.540150404
- By:
- Publication type:
- Article
Ab initio pseudopotential study of the fluxional behavior in tetrahydroborate complexes. Many-body contributions to the energy barriers of NaBH<sub>4</sub>, AlH<sub>2</sub>BH<sub>4</sub>, and GaH<sub>2</sub>BH<sub>4</sub>.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 5, p. 518, doi. 10.1002/jcc.540090510
- By:
- Publication type:
- Article
Computational simulation of vibrationally resolved spectra for spin‐forbidden transitions.
- Published in:
- Chirality, 2018, v. 30, n. 7, p. 850, doi. 10.1002/chir.22864
- By:
- Publication type:
- Article
New Developments of a Multifrequency Virtual Spectrometer: Stereo-Electronic, Dynamical, and Environmental Effects on Chiroptical Spectra.
- Published in:
- Chirality, 2014, v. 26, n. 9, p. 228, doi. 10.1002/chir.22325
- By:
- Publication type:
- Article
Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine.
- Published in:
- Chirality, 2013, v. 25, n. 11, p. 701, doi. 10.1002/chir.22200
- By:
- Publication type:
- Article
Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks.
- Published in:
- Molecules, 2023, v. 28, n. 2, p. 913, doi. 10.3390/molecules28020913
- By:
- Publication type:
- Article
Spectroscopic Characterization of 3-Aminoisoxazole, a Prebiotic Precursor of Ribonucleotides.
- Published in:
- Molecules, 2022, v. 27, n. 10, p. 3278, doi. 10.3390/molecules27103278
- By:
- Publication type:
- Article
A Computational Journey across Nitroxide Radicals: From Structure to Spectroscopic Properties and Beyond.
- Published in:
- Molecules, 2021, v. 26, n. 23, p. 7404, doi. 10.3390/molecules26237404
- By:
- Publication type:
- Article
Free Radical Isomerizations in Acetylene Bromoboration Reaction.
- Published in:
- Molecules, 2021, v. 26, n. 9, p. 2501, doi. 10.3390/molecules26092501
- By:
- Publication type:
- Article
Rotational Spectroscopy Meets Quantum Chemistry for Analyzing Substituent Effects on Non-Covalent Interactions: The Case of the Trifluoroacetophenone-Water Complex.
- Published in:
- Molecules, 2020, v. 25, n. 21, p. 4899, doi. 10.3390/molecules25214899
- By:
- Publication type:
- Article
The Role of State-of-the-Art Quantum-Chemical Calculations in Astrochemistry: Formation Route and Spectroscopy of Ethanimine as a Paradigmatic Case.
- Published in:
- Molecules, 2020, v. 25, n. 12, p. 2873, doi. 10.3390/molecules25122873
- By:
- Publication type:
- Article
Gas-Phase Chemistry of Diphosphate Anions as a Tool To Investigate the Intrinsic Requirements of Phosphate Ester Enzymatic Reactions: The [M<sup>1</sup>M<sup>2</sup>HP<sub>2</sub>O<sub>7</sub>]<sup>−</sup> Ions.
- Published in:
- Chemistry - A European Journal, 2007, v. 13, n. 7, p. 2096, doi. 10.1002/chem.200601093
- By:
- Publication type:
- Article
DFT Description of the Magnetic Properties and Electron Localization in Dinuclear Di- μ-oxo-Bridged Manganese Complexes.
- Published in:
- Chemistry - A European Journal, 2002, v. 8, n. 21, p. 5019, doi. 10.1002/1521-3765(20021104)8:21<5019::AID-CHEM5019>3.0.CO;2-Y
- By:
- Publication type:
- Article
PROTEUS: an immersive tool for exploring the world of cultural heritage across space and time scales.
- Published in:
- Heritage Science, 2022, v. 10, n. 1, p. 1, doi. 10.1186/s40494-022-00708-3
- By:
- Publication type:
- Article
Transverse–Spin Quark Distributions from Asymmetry Data and Symmetry Arguments.
- Published in:
- Symmetry (20738994), 2021, v. 13, n. 1, p. 116, doi. 10.3390/sym13010116
- By:
- Publication type:
- Article
Time-dependent and time-independent approaches for the computation of absorption spectra of Uracil derivatives in solution.
- Published in:
- International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 624, doi. 10.1002/qua.22180
- By:
- Publication type:
- Article
Benchmark calculations for molecules in the gas phase: State-of-the-art coupled-cluster computations.
- Published in:
- International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 637, doi. 10.1002/qua.22132
- By:
- Publication type:
- Article
Computational approach to the study of the lineshape of absorption and electronic circular dichroism spectra.
- Published in:
- International Journal of Quantum Chemistry, 2010, v. 110, n. 2, p. 476, doi. 10.1002/qua.22197
- By:
- Publication type:
- Article
Interpretation of the emission fluorescence spectra of two fluoroionophores: DMABN-Crown4 and DMABN-Crown5.
- Published in:
- International Journal of Quantum Chemistry, 2010, v. 110, n. 2, p. 368, doi. 10.1002/qua.22245
- By:
- Publication type:
- Article
General computational strategy to study polymerization reactions at aluminum-based catalysts.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 474, doi. 10.1002/qua.10420
- By:
- Publication type:
- Article
Toward an effective and reliable representation of solvent effects in the study of biochemical systems.
- Published in:
- International Journal of Quantum Chemistry, 1999, v. 73, n. 2, p. 219, doi. 10.1002/(SICI)1097-461X(1999)73:2<219::AID-QUA15>3.0.CO;2-5
- By:
- Publication type:
- Article
Definition of an On-Board Comfort Index (Rail) for the Railway Transport.
- Published in:
- Journal of Advanced Transportation, 2017, p. 1, doi. 10.1155/2017/7590389
- By:
- Publication type:
- Article
Ab Initio Calculations of Absorption Spectra of Large Molecules in Solution: Coumarin C153We wish to thank Dr. A. Lami (IPCF-CNR, Pisa) for stimulating discussions on solvation dynamics and Dr. G. Morelli (Dip. Chimica, Napoli) for technical assistance.
- Published in:
- Angewandte Chemie International Edition, 2007, v. 46, n. 3, p. 405, doi. 10.1002/anie.200602907
- By:
- Publication type:
- Article
Vitamin C: an experimental and theoretical study on the gas-phase structure and ion energetics of protonated ascorbic acid.
- Published in:
- Journal of Mass Spectrometry, 2016, v. 51, n. 12, p. 1146, doi. 10.1002/jms.3848
- By:
- Publication type:
- Article
Efficient Excited-State Symmetry Breaking in a Cationic Quadrupolar System Bearing Diphenylamino Donors.
- Published in:
- ChemPhysChem, 2016, v. 17, n. 1, p. 136, doi. 10.1002/cphc.201500784
- By:
- Publication type:
- Article