List of works - Elfi Kraka

A Critical Evaluation of Vibrational Stark Effect (VSE) Probes with the Local Vibrational Mode Theory

scientific article published on 21 April 2020

A new way of studying chemical reactions: a hand-in-hand URVA and QTAIM approach

scientific article published on 01 July 2019

Capturing Individual Hydrogen Bond Strengths in Ices via Periodic Local Vibrational Mode Theory: Beyond the Lattice Energy Picture

scientific article published on 20 December 2021

Characterizing Chemical Similarity with Vibrational Spectroscopy: New Insights into the Substituent Effects in Monosubstituted Benzenes.

scientific article published on 29 September 2017

Comment on "Exploring nature and predicting strength of hydrogen bonds: A correlation analysis between atoms-in-molecules descriptors, binding energies, and energy components of symmetry-adapted perturbation theory"

scientific article published on 27 December 2020

Correlating the vibrational spectra of structurally related molecules: A spectroscopic measure of similarity.

scientific article

Critical assessment of the FeC and CO bond strength in carboxymyoglobin: a QM/MM local vibrational mode study

scientific article published on 24 September 2020

In Situ Measure of Intrinsic Bond Strength in Crystalline Structures: Local Vibrational Mode Theory for Periodic Systems

scientific article published on 28 February 2019

Interplay of Ring Puckering and Hydrogen Bonding in Deoxyribonucleosides

scientific article published on 05 August 2019

LModeA-nano: A PyMOL Plugin for Calculating Bond Strength in Solids, Surfaces, and Molecules via Local Vibrational Mode Analysis

scientific article published on 22 February 2022

Local vibrational mode analysis of ion-solvent and solvent-solvent interactions for hydrated Ca<sup>2+</sup> clusters

scientific article published on 01 December 2020

Metal-Halogen Bonding Seen through the Eyes of Vibrational Spectroscopy

scientific article published on 20 December 2019

Modeling Hydrogen Release from Water with Borane and Alane Catalysts: A Unified Reaction Valley Approach

scientific article published on 16 October 2020

Modified Density Functional Dispersion Correction for Inorganic Layered MFX Compounds (M = Ca, Sr, Ba, Pb and X = Cl, Br, I)

scientific article published on 13 February 2020

Pushing 3c-4e Bonds to the Limit: A Coupled Cluster Study of Stepwise Fluorination of First-Row Atoms

scientific article published on 24 October 2019

PyVibMS: a PyMOL plugin for visualizing vibrations in molecules and solids

scientific article published on 28 September 2020

Quantitative Assessment of B-B-B, B-Hb -B, and B-Ht Bonds: From BH3 to B12 H12 2

scientific article published on 03 July 2019

Quantitative Assessment of Halogen Bonding Utilizing Vibrational Spectroscopy

scientific article

Quantitative Assessment of Tetrel Bonding Utilizing Vibrational Spectroscopy

scientific article published on 25 October 2018

Recovering Intrinsic Fragmental Vibrations Using the Generalized Subsystem Vibrational Analysis

scientific article published on 10 April 2018

Systematic Coupled Cluster Study of Noncovalent Interactions Involving Halogens, Chalcogens, and Pnicogens.

scientific article published on 20 November 2017

Systematic description of molecular deformations with Cremer-Pople puckering and deformation coordinates utilizing analytic derivatives: Applied to cycloheptane, cyclooctane, and cyclo[18]carbon

scientific article published on 01 April 2020

The Many Facets of Chalcogen Bonding: Described by Vibrational Spectroscopy.

scientific article published on 7 August 2017

List of works by Elfi Kraka