r

Autor: Sebastian, Ehlert, Uwe, Huniar, Jinliang, Ning, James W, Furness, Jianwei, Sun, Aaron D, Kaplan, John P, Perdew, Jan Gerit, Brandenburg

Publikováno v: The Journal of chemical physics. 154(6)

We combine a regularized variant of the strongly constrained and appropriately normed semilocal density functional [J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 036402 (2015)] with the latest generation semi-classical London dispers

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::ddd35de55f496e4beda3e27326ae6463
https://pubmed.ncbi.nlm.nih.gov/33588552

TURBOMOLE:Modular program suite for ab initio quantum-chemical and condensed-matter simulations

Autor: Alireza Marefat Khah, Florian Weigend, Michael Diedenhofen, Filipp Furche, Yannick J. Franzke, Sonia Coriani, Christoph van Wüllen, Michael E. Harding, David P. Tew, Saswata Roy, Matthias Rückert, Dmitrij Rappoport, Sree Ganesh Balasubramani, Uwe Huniar, Christof Hättig, Enrico Tapavicza, Marek Sierka, Benjamin Helmich-Paris, Fabian Mack, Martin Kaupp, Shane M. Parker, Kevin Reiter, Marius S. Frank, Jason M. Yu, Arnim Hellweg, Christof Holzer, Thomas Müller, Artur Wodyński, Vamsee K. Voora, Sarah Karbalaei Khani, Brian Nguyen, Gunnar Schmitz, Robin Grotjahn, Eva Perlt, Guo P. Chen

Publikováno v: Balasubramani, S G, Chen, G P, Coriani, S, Diedenhofen, M, Frank, M S, Franzke, Y J, Furche, F, Grotjahn, R, Harding, M E, Hättig, C, Hellweg, A, Helmich-Paris, B, Holzer, C, Huniar, U, Kaupp, M, Marefat Khah, A, Karbalaei Khani, S, Müller, T, Mack, F, Nguyen, B D, Parker, S M, Perlt, E, Rappoport, D, Reiter, K, Roy, S, Rückert, M, Schmitz, G, Sierka, M, Tapavicza, E, Tew, D P, van Wüllen, C, Voora, V K, Weigend, F, Wodyński, A & Yu, J M 2020, ' TURBOMOLE : Modular program suite for ab initio quantum-chemical and condensed-matter simulations ', The Journal of Chemical Physics, vol. 152, no. 18, 184107 . https://doi.org/10.1063/5.0004635
The journal of chemical physics 152(18), 184107-(2020). doi:10.1063/5.0004635
The journal of chemical physics, 152 (18), Article: 184107
The Journal of Chemical Physics
The Journal of chemical physics, vol 152, iss 18

TURBOMOLE is a collaborative, multi-national software development project aiming to provide highly efficient and stable computational tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. The TURBOMOLE softwa

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ea868e9c9a0cab9289b80e575b423570
https://orbit.dtu.dk/en/publications/5fac7945-6a48-480a-add3-872174730c26

Prediction of Phospholipid–Water Partition Coefficients of Ionic Organic Chemicals Using the Mechanistic Model COSMOmic

Autor: Andreas Klamt, Kai-Uwe Goss, Larissa Pohler, Simon Spycher, Kai Bittermann, Uwe Huniar, Satoshi Endo

Publikováno v: The Journal of Physical Chemistry B. 118:14833-14842

The partition coefficient of chemicals from water to phospholipid membrane, K(lipw), is of central importance for various fields. For neutral organic molecules, log K(lipw) correlates with the log of bulk solvent-water partition coefficients such as

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cbe2b1eedaa6dff70bbd6e826b7c8576
https://doi.org/10.1021/jp509348a

An Unusual Bonding Situation in a Novel Au I ‐Phosphido Complex with a Planar Au 3 P 3 Framework

Autor: Ulf Vogel, Reinhart Ahlrichs, Perumal Sekar, Manfred Scheer, Uwe Huniar

Publikováno v: European Journal of Inorganic Chemistry. 2003:1518-2522

Reaction of the mono-deprotonated derivative of [{Cp(CO)2Mo}2(-PH2)(-H)] (1) leads to the novel complex [{Cp(CO)2Mo}2(-H){3-P(H)Au(PPh3)}] (2). In contrast the reaction of the analogous Cr derivative [{Cp(CO)2Cr}2(-PH2)(-H)] (1a) leads under identica

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::36df803747be1a45fcbdc3995f47e913
https://doi.org/10.1002/ejic.200390197

Quantum chemistry: Large molecules - small computers

Autor: Reinhart Ahlrichs, Uwe Huniar, Simon D. Elliott

Publikováno v: Berichte der Bunsengesellschaft für physikalische Chemie. 102:795-804

Some aspects of the current state of Quantum Chemistry are presented, along with a selection of results for large molecules using modest resources. Following a brief exposition of the fundamental approximations of ab initio calculations, the SCF, DFT

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c9e03564bddc7d3fca89349cc276cfc5
https://doi.org/10.1002/bbpc.19981020602