Výsledky vyhledávání - "Moritz P. Haag"

Real-time feedback from iterative electronic structure calculations

Autor: Markus Reiher, Moritz P. Haag, Alain C. Vaucher

Publikováno v: Journal of Computational Chemistry. 37:805-812

Real-time feedback from iterative electronic structure calculations requires to mediate between the inherently unpredictable execution times of the iterative algorithm employed and the necessity to provide data in fixed and short time intervals for r

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1e65f401f6725bc9b0113173cf6890cb
https://doi.org/10.1002/jcc.24268

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Integrated Reaction Path Processing from Sampled Structure Sequences

Autor: Michael A Heuer, Moritz P. Haag, Alain C. Vaucher, Markus Reiher

Sampled structure sequences obtained, for instance, from real-time reactivity explorations or first-principles molecular dynamics simulations contain valuable information about chemical reactivity. Eventually, such sequences allow for the constructio

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4686cba305482dfb14a8e0daf41f4a67
http://arxiv.org/abs/1801.02100

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Interactive Chemical Reactivity Exploration

Autor: Moritz P. Haag, Mael Bosson, Stephane Redon, Markus Reiher, Alain C. Vaucher

Publikováno v: ChemPhysChem
ChemPhysChem, Wiley-VCH Verlag, 2014, 15 (15), pp.3301-3319. ⟨10.1002/cphc.201402342⟩
ChemPhysChem, 2014, 15 (15), pp.3301-3319. ⟨10.1002/cphc.201402342⟩

Elucidating chemical reactivity in complex molecular assemblies of a few hundred atoms is, despite the remarkable progress in quantum chemistry, still a major challenge. Black-box search methods to find intermediates and transition-state structures m

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4a19284845316dc4c68e1f0d3919db6c
https://doi.org/10.1002/cphc.201402342

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MOVIPAC: Vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations

Autor: Karin Kiewisch, Thomas Weymuth, Carmen Herrmann, Christoph R. Jacob, Sandra Luber, Markus Reiher, Moritz P. Haag, Stephan Schenk, Johannes Neugebauer

Publikováno v: J. Comput. Chem.

We present the software package MOVIPAC for calculations of vibrational spectra, namely infrared, Raman, and Raman Optical Activity (ROA) spectra, in a massively parallelized fashion. MOVIPAC unites the latest versions of the programs SNF and AKIRA a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::600752b1145aa4cb19df78d5ac35eebc

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Generation of Potential Energy Surfaces in High Dimensions and Their Haptic Exploration

Autor: Konrad H. Marti, Moritz P. Haag, Markus Reiher

Publikováno v: ChemPhysChem. 12:3204-3213

A method is proposed for the automated generation of potential energy surfaces in high dimensions. It combines the existing algorithm for the definition of new energy data points, based on the interpolating moving least-squares algorithm with a simul

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5695f3bb658cd22fe6d97b2743e154c5
https://doi.org/10.1002/cphc.201100539

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Analysis of the Cartesian Tensor Transfer Method for Calculating Vibrational Spectra of Polypeptides

Autor: Christoph R. Jacob, Markus Reiher, Moritz P. Haag, Noah S. Bieler

Publikováno v: Journal of Chemical Theory and Computation. 7:1867-1881

The Cartesian Tensor Transfer Method (CTTM) was proposed as an efficient way to calculate infrared, Raman, and Raman Optical Activity (ROA) spectra for large molecules from the Hessian matrix and property tensor derivatives calculated for smaller mol

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f6acc8c79818c7412a93d726b92c6081
https://doi.org/10.1021/ct2001478

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Studying chemical reactivity in a virtual environment

Autor: Moritz P. Haag, Markus Reiher

Publikováno v: Faraday Discussions, 169

Chemical reactivity of a set of reactants is determined by its potential (electronic) energy (hyper)surface. The high dimensionality of this surface renders it difficult to efficiently explore reactivity in a large reactive system. Exhaustive samplin

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::45e8d8051aae05a4d14b36b4318c8172
https://hdl.handle.net/20.500.11850/92046

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Real-time Quantum Chemistry

Autor: Markus Reiher, Moritz P. Haag

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 able to treat ever larger molecules or molecular assembl

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ddd615b8671f0fcf25022f4b84a05ee0
http://arxiv.org/abs/1208.3717

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