Found: 69
Select item for more details and to access through your institution.
Stretched Central Double Bonds in Dialumene and Disilene by Amino Substituents: A Case of Lone Pair Repulsion.
- Published in:
- Chemistry - A European Journal, 2023, v. 29, n. 58, p. 1, doi. 10.1002/chem.202301862
- By:
- Publication type:
- Article
Captodative Effect Facilitates the Excitation in Diboron Molecule (CAAC)<sub>2</sub>B<sub>2</sub>(SH)<sub>2</sub>.
- Published in:
- Chemistry - A European Journal, 2023, v. 29, n. 19, p. 1, doi. 10.1002/chem.202203817
- By:
- Publication type:
- Article
Selectivity Rule of Cryptands for Anions: Molecular Rigidity and Bonding Site.
- Published in:
- Chemistry - A European Journal, 2023, v. 29, n. 16, p. 1, doi. 10.1002/chem.202203558
- By:
- Publication type:
- Article
The strength and selectivity of perfluorinated nano‐hoops and buckybowls for anion binding and the nature of anion‐π interactions.
- Published in:
- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 138, doi. 10.1002/jcc.26820
- By:
- Publication type:
- Article
How External Electric Field Modulates the Rotation Energy Profiles of Dipolar Dopants Inside C<sub>70</sub>: A Theoretical Interpretation with Electrostatic Shielding Effect Incorporated.
- Published in:
- ChemNanoMat, 2022, v. 8, n. 12, p. 1, doi. 10.1002/cnma.202200405
- By:
- Publication type:
- Article
Correction to: The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods.
- Published in:
- 2022
- By:
- Publication type:
- Correction Notice
On the Bonding Nature in the Crystalline Tri‐Thorium Cluster: Core‐Shell Syngenetic σ‐Aromaticity.
- Published in:
- Angewandte Chemie, 2022, v. 134, n. 37, p. 1, doi. 10.1002/ange.202209658
- By:
- Publication type:
- Article
On the Bonding Nature in the Crystalline Tri‐Thorium Cluster: Core‐Shell Syngenetic σ‐Aromaticity.
- Published in:
- Angewandte Chemie International Edition, 2022, v. 61, n. 37, p. 1, doi. 10.1002/anie.202209658
- By:
- Publication type:
- Article
The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05187-8
- By:
- Publication type:
- Article
Hydrogen and Halogen Bonding in Homogeneous External Electric Fields: Modulating the Bond Strengths.
- Published in:
- Chemistry - A European Journal, 2021, v. 27, n. 56, p. 14042, doi. 10.1002/chem.202102284
- By:
- Publication type:
- Article
Planar Tetracoordinate Silicon in Organic Molecules As Carbenoid‐Type Amphoteric Centers: A Computational Study.
- Published in:
- Chemistry - A European Journal, 2021, v. 27, n. 4, p. 1402, doi. 10.1002/chem.202004298
- By:
- Publication type:
- Article
Electride‐Sponsored Radical‐Controlled CO<sub>2</sub> Reduction to Organic Acids: A Computational Design.
- Published in:
- Chemistry - A European Journal, 2020, v. 26, n. 28, p. 6234, doi. 10.1002/chem.202000092
- By:
- Publication type:
- Article
Front Cover: Two Push–Pull Channels Enhance the Dinitrogen Activation by Borylene Compounds (Chem. Eur. J. 12/2020).
- Published in:
- Chemistry - A European Journal, 2020, v. 26, n. 12, p. 2516, doi. 10.1002/chem.202000057
- By:
- Publication type:
- Article
Two Push–Pull Channels Enhance the Dinitrogen Activation by Borylene Compounds.
- Published in:
- Chemistry - A European Journal, 2020, v. 26, n. 12, p. 2520, doi. 10.1002/chem.202000058
- By:
- Publication type:
- Article
Two Push–Pull Channels Enhance the Dinitrogen Activation by Borylene Compounds.
- Published in:
- Chemistry - A European Journal, 2020, v. 26, n. 12, p. 2619, doi. 10.1002/chem.201904724
- By:
- Publication type:
- Article
Nine questions on energy decomposition analysis.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 26, p. 2248, doi. 10.1002/jcc.26003
- By:
- Publication type:
- Article
Bonding and Diels–Alder reactions of substituted 2-borabicyclo(1.1.0)but-1(3)-enes: a theoretical study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 9, p. N.PAG, doi. 10.1007/s00214-019-2491-5
- By:
- Publication type:
- Article
Single-handed supramolecular double helix of homochiral bis(N-amidothiourea) supported by double crossed C−I···S halogen bonds.
- Published in:
- Nature Communications, 2019, v. 10, n. 1, p. N.PAG, doi. 10.1038/s41467-019-11539-5
- By:
- Publication type:
- Article
Agostic Interactions in Early Transition‐Metal Complexes: Roles of Hyperconjugation, Dispersion, and Steric Effect.
- Published in:
- Chemistry - A European Journal, 2019, v. 25, n. 26, p. 6591, doi. 10.1002/chem.201900436
- By:
- Publication type:
- Article
Performance of the VBSCF method for pericyclic and π bond shift reactions.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 10, p. 1123, doi. 10.1002/jcc.25729
- By:
- Publication type:
- Article
Editorial.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 9, p. 965, doi. 10.1002/jcc.25794
- By:
- Publication type:
- Article
Attraction between electrophilic caps: A counterintuitive case of noncovalent interactions.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 9, p. 1015, doi. 10.1002/jcc.25566
- By:
- Publication type:
- Article
Astrophysical Sites that Can Produce Enantiomeric Amino Acids.
- Published in:
- Symmetry (20738994), 2019, v. 11, n. 1, p. 23, doi. 10.3390/sym11010023
- By:
- Publication type:
- Article
The Transition‐Metal‐Like Behavior of B<sub>2</sub>(NHC)<sub>2</sub> in the Activation of CO: HOMO–LUMO Swap Without Photoinduction.
- Published in:
- Angewandte Chemie, 2018, v. 130, n. 40, p. 13260, doi. 10.1002/ange.201805952
- By:
- Publication type:
- Article
The Transition‐Metal‐Like Behavior of B<sub>2</sub>(NHC)<sub>2</sub> in the Activation of CO: HOMO–LUMO Swap Without Photoinduction.
- Published in:
- Angewandte Chemie International Edition, 2018, v. 57, n. 40, p. 13076, doi. 10.1002/anie.201805952
- By:
- Publication type:
- Article
B‐Heterocyclic Carbene Arising from Charge Shift: A Computational Verification.
- Published in:
- Chemistry - A European Journal, 2018, v. 24, n. 40, p. 10216, doi. 10.1002/chem.201801620
- By:
- Publication type:
- Article
Amino Acid Chiral Selection Via Weak Interactions in Stellar Environments: Implications for the Origin of Life.
- Published in:
- Scientific Reports, 2018, v. 8, n. 1, p. 1, doi. 10.1038/s41598-018-27110-z
- By:
- Publication type:
- Article
Hydrogen‐ and Halogen‐Bonds between Ions of like Charges: Are They Anti‐Electrostatic in Nature?
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 9, p. 481, doi. 10.1002/jcc.25068
- By:
- Publication type:
- Article
A Direct Proof of the Resonance‐Impaired Hydrogen Bond (RIHB) Concept.
- Published in:
- Chemistry - A European Journal, 2018, v. 24, n. 5, p. 1053, doi. 10.1002/chem.201705424
- By:
- Publication type:
- Article
A Critical Check for the Role of Resonance in Intramolecular Hydrogen Bonding.
- Published in:
- Chemistry - A European Journal, 2017, v. 23, n. 66, p. 16885, doi. 10.1002/chem.201703952
- By:
- Publication type:
- Article
Halogen Bonds in Novel Polyhalogen Monoanions.
- Published in:
- Chemistry - A European Journal, 2017, v. 23, n. 36, p. 8719, doi. 10.1002/chem.201701116
- By:
- Publication type:
- Article
Cover Picture: Adjacent Lone Pair (ALP) Effect: A Computational Approach for Its Origin (Chem. Eur. J. 22/2016).
- Published in:
- Chemistry - A European Journal, 2016, v. 22, n. 22, p. 7301, doi. 10.1002/chem.201601555
- By:
- Publication type:
- Article
Adjacent Lone Pair (ALP) Effect: A Computational Approach for Its Origin.
- Published in:
- Chemistry - A European Journal, 2016, v. 22, n. 22, p. 7305, doi. 10.1002/chem.201601574
- By:
- Publication type:
- Article
Adjacent Lone Pair (ALP) Effect: A Computational Approach for Its Origin.
- Published in:
- Chemistry - A European Journal, 2016, v. 22, n. 22, p. 7415, doi. 10.1002/chem.201600509
- By:
- Publication type:
- Article
Combined QM( DFT)/ MM molecular dynamics simulations of the deamination of cytosine by yeast cytosine deaminase (y CD).
- Published in:
- Journal of Computational Chemistry, 2016, v. 37, n. 13, p. 1163, doi. 10.1002/jcc.24306
- By:
- Publication type:
- Article
The origins of the directionality of noncovalent intermolecular interactions<sup>#</sup>.
- Published in:
- Journal of Computational Chemistry, 2016, v. 37, n. 1, p. 34, doi. 10.1002/jcc.23946
- By:
- Publication type:
- Article
XMVB 2.0: A new version of Xiamen valence bond program.
- Published in:
- International Journal of Quantum Chemistry, 2015, v. 115, n. 11, p. 731, doi. 10.1002/qua.24855
- By:
- Publication type:
- Article
Two States Are Not Enough: Quantitative Evaluation of the Valence-Bond Intramolecular Charge-Transfer Model and Its Use in Predicting Bond Length Alternation Effects.
- Published in:
- Chemistry - A European Journal, 2014, v. 20, n. 51, p. 17214, doi. 10.1002/chem.201404978
- By:
- Publication type:
- Article
On the Nature of Blueshifting Hydrogen Bonds.
- Published in:
- Chemistry - A European Journal, 2014, v. 20, n. 27, p. 8444, doi. 10.1002/chem.201402189
- By:
- Publication type:
- Article
On the large σ-hyperconjugation in alkanes and alkenes.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2228-2
- By:
- Publication type:
- Article
In silico identification of EGFR-T790M inhibitors with novel scaffolds: start with extraction of common features.
- Published in:
- Drug Design, Development & Therapy, 2013, v. 7, p. 789, doi. 10.2147/DDDT.S41305
- By:
- Publication type:
- Article
Elucidation of the Forces Governing the Stereochemistry of Biphenyl.
- Published in:
- European Journal of Organic Chemistry, 2013, v. 2013, n. 3, p. 611, doi. 10.1002/ejoc.201201273
- By:
- Publication type:
- Article
How the Generalized Anomeric Effect Influences the Conformational Preference.
- Published in:
- Chemistry - A European Journal, 2013, v. 19, n. 4, p. 1436, doi. 10.1002/chem.201203429
- By:
- Publication type:
- Article
Correlation between biological activity and binding energy in systems of integrin with cyclic RGD-containing binders: a QM/MM molecular dynamics study.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4917, doi. 10.1007/s00894-012-1487-z
- By:
- Publication type:
- Article
Origin of the S<sub>N</sub>2 Benzylic Effect: Contributions by π Delocalization and Field/Inductive Effects.
- Published in:
- European Journal of Organic Chemistry, 2012, v. 2012, n. 30, p. 5991, doi. 10.1002/ejoc.201200880
- By:
- Publication type:
- Article
Reply to comment on the paper 'An efficient Algorithm for Energy Gradients and Orbital Optimization in Valence Bond Theory'.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 8, p. 914, doi. 10.1002/jcc.22923
- By:
- Publication type:
- Article
Steric and electronic effects on the heterolytic H<sub>2</sub>-splitting by phosphine-boranes R<sub>3</sub>B/PR′<sub>3</sub> (R = C<sub>6</sub>F<sub>5</sub>, Ph; R′ = C<sub>6</sub>H<sub>2</sub>Me<sub>3</sub>, tBu, Ph, C<sub>6</sub>F<sub>5</sub>, Me, H): A computational study
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3761, doi. 10.1002/qua.22901
- By:
- Publication type:
- Article
Rotational barriers in alkanes.
- Published in:
- WIREs: Computational Molecular Science, 2011, v. 1, n. 2, p. 164, doi. 10.1002/wcms.22
- By:
- Publication type:
- Article
Computational evidence that hyperconjugative interactions are not responsible for the anomeric effect.
- Published in:
- 2010
- By:
- Publication type:
- Correction notice
How to properly compute the resonance energy within the ab initio valence bond theory: a response to the ZHJVL paper.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 1/2, p. 27, doi. 10.1007/s00214-010-0794-7
- By:
- Publication type:
- Article