Ushbu ish iqtibos qilgan ishlar

101 ta ish

Ish: Relation between Halogen Bond Strength and IR and NMR Spectroscopic Markers

On the correlation between bond-length change and vibrational frequency shift in halogen-bonded complexes
Weizhou Wang, Yu Zhang, Bao‐Ming Ji +1
Maqola20113 iqtibos
ABI
Halogen Bonds: Benchmarks and Theoretical Analysis
Sebastian Kozuch, Jan M. L. Martin
Maqola20133 iqtibos
ABI
Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions
K. Sahan Thanthiriwatte, Edward G. Hohenstein, Lori A. Burns +1
Maqola20103 iqtibos
ABI
Pnicogen and tetrel bonds—tetrahedral Lewis acid centres
Sławomir J. Grabowski
Maqola20193 iqtibos
ABI
Theoretical Studies of IR and NMR Spectral Changes Induced by Sigma-Hole Hydrogen, Halogen, Chalcogen, Pnicogen, and Tetrel Bonds in a Model Protein Environment
Mariusz Michalczyk, Wiktor Zierkiewicz, Rafał Wysokiński +1
Maqola20193 iqtibos
ABI
Relationships between Bond Strength and Spectroscopic Quantities in H-Bonds and Related Halogen, Chalcogen, and Pnicogen Bonds
Jia Lu, Steve Scheiner
Maqola20203 iqtibos
ABI
Proximity Effects of Substituents on Halogen Bond Strength
Jordan Lapp, Steve Scheiner
Maqola20213 iqtibos
ABI
Non-covalent interactions atlas benchmark data sets 4: σ-hole interactions
Kristian Kříž, Jan Řezáč
Maqola20223 iqtibos
ABI
Cationic Multidentate Halogen-Bond Donors in Halide Abstraction Organocatalysis: Catalyst Optimization by Preorganization
Stefan H. Jungbauer, Stefan M. Huber
Maqola20152 iqtibos
ABI
Halogen, chalcogen and pnictogen interactions in (XNO2)2homodimers (X = F, Cl, Br, I)
Cristina Trujillo, Goar Sánchez‐Sanz, Ibón Alkorta +1
Maqola20152 iqtibos
ABI
Excited-State Energetics and Proton-Transfer Barriers in Malonaldehyde
Karl Luth, Steve Scheiner
Maqola19942 iqtibos
ABI
Theoretical Investigations on Chalcogen−Chalcogen Interactions: What Makes These Nonbonded Interactions Bonding?
Christian Bleiholder, Daniel B. Werz, Horst Köppel +1
Maqola20062 iqtibos
ABI
Segmented contracted basis sets for atoms H through Xe: Sapporo-(DK)-nZP sets (n = D, T, Q)
Takeshi Noro, Masahiro Sekiya, Toshikatsu Koga
Maqola20122 iqtibos
ABI
O–H···S Hydrogen Bonds Conform to the Acid–Base Formalism
Surjendu Bhattacharyya, Aditi Bhattacherjee, Pranav R. Shirhatti +1
Maqola20132 iqtibos
ABI
Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies
Narbe Mardirossian, Martin Head‐Gordon
Maqola20132 iqtibos
ABI
Assessment of binding energies of atmospherically relevant clusters
Jonas Elm, Merete Bilde, Kurt V. Mikkelsen
Maqola20132 iqtibos
ABI
Sapporo-(DKH3)-nZP (n = D, T, Q) sets for the sixth period s-, d-, and p-block atoms
Takeshi Noro, Masahiro Sekiya, Toshikatsu Koga
Maqola20132 iqtibos
ABI
Halogen bonding versuschalcogen and pnicogen bonding: a combined Cambridge structural database and theoretical study
Antonio Bauzá, David Quiñonero, Pere M. Deyà +1
Maqola20122 iqtibos
ABI
A World Beyond Hydrogen Bonds?—Chalcogen–Chalcogen Interactions Yielding Tubular Structures
Rolf Gleiter, Daniel B. Werz, B.J. Rausch
Sharh maqola20032 iqtibos
ABI
Quantum Mechanical Calculation of Noncovalent Interactions: A Large-Scale Evaluation of PMx, DFT, and SAPT Approaches
Amanda Li, Hari S. Muddana, Michael K. Gilson
Maqola20142 iqtibos
ABI
Theoretical Study of the Binding Energy of a Methane Molecule in a (H2O)20 Dodecahedral Cage
Michael J. Deible, Tuguldur T. Odbadrakh, Kenneth D. Jordan
Maqola20142 iqtibos
ABI
Comparison of halide receptors based on H, halogen, chalcogen, pnicogen, and tetrel bonds
Steve Scheiner
Maqola20172 iqtibos
ABI
Aryl-platform-based tetrapodal 2-iodo-imidazolium as an excellent halogen bond receptor in aqueous medium
Sourav Chakraborty, Siddhartha Maji, Rajib Ghosh +3
Maqola20192 iqtibos
ABI
Effects of Halogen, Chalcogen, Pnicogen, and Tetrel Bonds on IR and NMR Spectra
Jia Lu, Steve Scheiner
Maqola20192 iqtibos
ABI
Charge‐Assisted Chalcogen Bonds: CSD and DFT Analyses and Biological Implication in Glucosidase Inhibitors
Bartomeu Galmés, Aida Juan‐Bals, Antonio Frontera +1
Maqola20202 iqtibos
ABI

Ushbu ish iqtibos qilgan ishlar

On the correlation between bond-length change and vibrational frequency shift in halogen-bonded complexes

Halogen Bonds: Benchmarks and Theoretical Analysis

Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions

Pnicogen and tetrel bonds—tetrahedral Lewis acid centres

Theoretical Studies of IR and NMR Spectral Changes Induced by Sigma-Hole Hydrogen, Halogen, Chalcogen, Pnicogen, and Tetrel Bonds in a Model Protein Environment

Relationships between Bond Strength and Spectroscopic Quantities in H-Bonds and Related Halogen, Chalcogen, and Pnicogen Bonds

Proximity Effects of Substituents on Halogen Bond Strength

Non-covalent interactions atlas benchmark data sets 4: σ-hole interactions

Cationic Multidentate Halogen-Bond Donors in Halide Abstraction Organocatalysis: Catalyst Optimization by Preorganization

Halogen, chalcogen and pnictogen interactions in (XNO<sub>2</sub>)<sub>2</sub>homodimers (X = F, Cl, Br, I)

Excited-State Energetics and Proton-Transfer Barriers in Malonaldehyde

Theoretical Investigations on Chalcogen−Chalcogen Interactions: What Makes These Nonbonded Interactions Bonding?

Segmented contracted basis sets for atoms H through Xe: Sapporo-(DK)-nZP sets (n = D, T, Q)

O–H···S Hydrogen Bonds Conform to the Acid–Base Formalism

Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies

Assessment of binding energies of atmospherically relevant clusters

Sapporo-(DKH3)-nZP (n = D, T, Q) sets for the sixth period s-, d-, and p-block atoms

Halogen bonding versuschalcogen and pnicogen bonding: a combined Cambridge structural database and theoretical study

A World Beyond Hydrogen Bonds?—Chalcogen–Chalcogen Interactions Yielding Tubular Structures

Quantum Mechanical Calculation of Noncovalent Interactions: A Large-Scale Evaluation of PMx, DFT, and SAPT Approaches

Theoretical Study of the Binding Energy of a Methane Molecule in a (H<sub>2</sub>O)<sub>20</sub> Dodecahedral Cage

Comparison of halide receptors based on H, halogen, chalcogen, pnicogen, and tetrel bonds

Aryl-platform-based tetrapodal 2-iodo-imidazolium as an excellent halogen bond receptor in aqueous medium

Effects of Halogen, Chalcogen, Pnicogen, and Tetrel Bonds on IR and NMR Spectra

Charge‐Assisted Chalcogen Bonds: CSD and DFT Analyses and Biological Implication in Glucosidase Inhibitors