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Analysis of the Cartesian Tensor Transfer Method for Calculating Vibrational Spectra of Polypeptides.
TLDR
This work investigates an α-helical polypeptide of 20 alanine amino acids, for which the full ROA spectra were reported earlier, in order to study the CTTM for protein subunits, and finds that infrared and Raman spectra are mostly well reproduced. Expand
MOVIPAC: Vibrational spectroscopy with a robust meta‐program for massively parallel standard and inverse calculations
TLDR
An approximation to the entire spectrum can be obtained using the Cartesian Tensor Transfer Method, and this work investigates the ROA spectrum of this structure and compares it to the spectra of α‐ and 310‐helical analogs. Expand
Interactive chemical reactivity exploration.
TLDR
A haptic pointer device with force feedback is employed to allow the operator the direct manipulation of structures in three dimensions along with simultaneous perception of the quantum mechanical response upon structure modification as forces in interactive chemical reactivity exploration. Expand
Real‐time quantum chemistry
Significant progress in the development of efficient and fast algorithms for quantum chemical calculations has been made in the past two decades. The main focus has always been the desire to be ableExpand
Studying chemical reactivity in a virtual environment.
TLDR
An analysis of modern semi-empirical methods which already today are candidates for the interactive study of chemical reactivity and implications of manual structure manipulations for their physical meaning and chemical relevance are carefully analysed in order to provide sound theoretical foundations for the interpretation of the interactive reactivity exploration. Expand
Real‐time feedback from iterative electronic structure calculations
TLDR
The concept of a mediator as a component able to deal with infrequent and unpredictable reference data to generate reliable feedback is introduced and self‐consistent semiempirical methods are implemented as the data source and applied to deliver reliable real‐time feedback. Expand
Generation of potential energy surfaces in high dimensions and their haptic exploration.
TLDR
A method is proposed for the automated generation of potential energy surfaces in high dimensions based on the interpolating moving least-squares algorithm with a simulated annealing procedure that investigates the nitrogen binding pathway in the Schrock dinitrogen fixation complex with this set-up. Expand
Integrated Reaction Path Processing from Sampled Structure Sequences.
TLDR
An efficient path processing scheme for the on-the-fly construction of an exploration network by approximating the explored paths as continuous basis-spline curves is described. Expand
Designing Molecular Functionality: Challenges for Theoretical Approaches
The second session was on methodological developments in density functional theory (DFT). Alàn Aspuru-Guzik (Harvard University, Cambridge, USA) addressed the problem of open quantum systems whichExpand
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