Maximilian Scheurer
Interdisciplinary Center for Scientific Computing
26 Papers
45 Citations
Maximilian Scheurer is an academic researcher from Interdisciplinary Center for Scientific Computing. The author has contributed to research in topics: Computer science & Python (programming language). The author has an hindex of 9, co-authored 19 publications. Previous affiliations of Maximilian Scheurer include Heidelberg University & University of Southern Denmark.
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Papers
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Evgeny Epifanovsky,Andrew T.B. Gilbert,Andrew T.B. Gilbert,Xintian Feng,Xintian Feng,Joonho Lee,Yuezhi Mao,Narbe Mardirossian,Narbe Mardirossian,Pavel Pokhilko,Alec F. White,Marc P. Coons,Adrian L. Dempwolff,Zhengting Gan,Diptarka Hait,Paul R. Horn,Leif D. Jacobson,Ilya Kaliman,Jörg Kussmann,Adrian W. Lange,Ka Un Lao,Daniel S. Levine,Jie Liu,Jie Liu,Simon C. McKenzie,Adrian F. Morrison,Kaushik D. Nanda,Felix Plasser,Felix Plasser,Dirk R. Rehn,Marta L. Vidal,Zhi-Qiang You,Zhi-Qiang You,Ying Zhu,Bushra Alam,Benjamin J. Albrecht,Abdulrahman Aldossary,Ethan Alguire,J. Andersen,Vishikh Athavale,Dennis Barton,Khadiza Begam,Andrew Behn,Nicole Bellonzi,Yves A. Bernard,Eric J. Berquist,Hugh G. A. Burton,Abel Carreras,Kevin Carter-Fenk,Romit Chakraborty,Romit Chakraborty,Alan D. Chien,Kristina D. Closser,Vale Cofer-Shabica,Saswata Dasgupta,Marc de Wergifosse,Jia Deng,Michael Diedenhofen,Hainam Do,Sebastian Ehlert,Po Tung Fang,Shervin Fatehi,Shervin Fatehi,Shervin Fatehi,Qingguo Feng,Triet Friedhoff,James R. Gayvert,Qinghui Ge,Gergely Gidofalvi,Matthew Goldey,Joseph Gomes,Cristina E. González-Espinoza,Sahil Gulania,Anastasia O. Gunina,Magnus W. D. Hanson-Heine,Phillip H.P. Harbach,Andreas W. Hauser,Michael F. Herbst,Michael F. Herbst,Mario Hernández Vera,Manuel Hodecker,Zachary C. Holden,Shannon E. Houck,Xunkun Huang,Kerwin Hui,Bang C. Huynh,Maxim V. Ivanov,Ádám Jász,Hyunjun Ji,Hanjie Jiang,Benjamin Kaduk,Sven Kähler,Kirill Khistyaev,Jae-Hoon Kim,Gergely Kis,Phil Klunzinger,Zsuzsanna Koczor-Benda,Joong Hoon Koh,Dimitri Kosenkov,Laura Koulias,Tim Kowalczyk,Tim Kowalczyk,Caroline M. Krauter,Karl Y Kue,Alexander A. Kunitsa,Thomas Kus,István Ladjánszki,Arie Landau,Keith V. Lawler,Daniel Lefrancois,Susi Lehtola,Susi Lehtola,Run R. Li,Yi-Pei Li,Jiashu Liang,Marcus Liebenthal,Hung Hsuan Lin,You Sheng Lin,Fenglai Liu,Kuan-Yu Liu,Matthias Loipersberger,Arne Luenser,Aaditya Manjanath,Prashant Uday Manohar,Erum Mansoor,Sam F. Manzer,Shan Ping Mao,Aleksandr V. Marenich,Thomas Markovich,Stephen E. Mason,Simon A. Maurer,Peter F. McLaughlin,Maximilian F. S. J. Menger,Jan-Michael Mewes,Stefanie A. Mewes,Pierpaolo Morgante,J. Wayne Mullinax,Katherine J. Oosterbaan,Katherine J. Oosterbaan,Garrette Paran,Garrette Paran,Alexander C. Paul,Suranjan K. Paul,Fabijan Pavošević,Zheng Pei,Stefan Prager,Emil Proynov,Ádám Rák,Eloy Ramos-Cordoba,Bhaskar Rana,Alan E. Rask,Adam Rettig,Ryan M. Richard,Fazle Rob,Elliot Rossomme,Tarek Scheele,Maximilian Scheurer,Matthias Schneider,Nickolai Sergueev,Shaama Mallikarjun Sharada,Wojciech Skomorowski,David W. Small,Christopher J. Stein,Yu-Chuan Su,Eric J. Sundstrom,Zhen Tao,Jonathan Thirman,Gábor János Tornai,Takashi Tsuchimochi,Norm M. Tubman,Srimukh Prasad Veccham,Oleg A. Vydrov,Jan Wenzel,Jon Witte,Atsushi Yamada,Kun Yao,Sina Yeganeh,Shane R. Yost,Alexander Zech,Igor Ying Zhang,Xing Zhang,Yu Zhang,Dmitry Zuev,Alán Aspuru-Guzik,Alexis T. Bell,Nicholas A. Besley,Ksenia B. Bravaya,Bernard R. Brooks,David Casanova,Jeng-Da Chai,Sonia Coriani,Christopher J. Cramer,György Cserey,A. Eugene DePrince,Robert A. DiStasio,Andreas Dreuw,Barry D. Dunietz,Thomas R. Furlani,William A. Goddard,Sharon Hammes-Schiffer,Teresa Head-Gordon,Warren J. Hehre,Chao-Ping Hsu,Chao-Ping Hsu,Thomas-C. Jagau,Thomas-C. Jagau,Yousung Jung,Andreas Klamt,Jing Kong,Daniel S. Lambrecht,WanZhen Liang,WanZhen Liang,Nicholas J. Mayhall,C. William McCurdy,Jeffrey B. Neaton,Christian Ochsenfeld,John Parkhill,Roberto Peverati,Vitaly A. Rassolov,Yihan Shao,Lyudmila V. Slipchenko,Tim Stauch,Tim Stauch,Ryan P. Steele,Joseph E. Subotnik,Alex J. W. Thom,Alexandre Tkatchenko,Donald G. Truhlar,Troy Van Voorhis,Tomasz Adam Wesolowski,K. Birgitta Whaley,H. Lee Woodcock,Paul M. Zimmerman,Shirin Faraji,Peter Gill,Peter Gill,Martin Head-Gordon,John M. Herbert,Anna I. Krylov +238 more
TL;DR: The Q-Chem quantum chemistry program package as discussed by the authors provides a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, and methods for computing vibronic spectra, the nuclear-electronic orbital method, and several different energy decomposition analysis techniques.
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Recent developments in the PySCF program package
Qiming Sun,Xing Zhang,Samragni Banerjee,Peng Bao,Marc Barbry,Nick S. Blunt,Nikolay A. Bogdanov,George H. Booth,Jia Chen,Zhi-Hao Cui,Janus J. Eriksen,Yang Gao,Sheng Guo,Jan Hermann,Matthew R. Hermes,Kevin Koh,Peter Koval,Susi Lehtola,Zhendong Li,Junzi Liu,Narbe Mardirossian,James McClain,Mario Motta,Bastien Mussard,Hung Q. Pham,Artem Pulkin,Wirawan Purwanto,Paul J. Robinson,Enrico Ronca,Elvira R. Sayfutyarova,Maximilian Scheurer,Henry F. Schurkus,James E. T. Smith,Chong Sun,Shi Ning Sun,Shiv Upadhyay,Lucas K. Wagner,Xiao Wang,Alec F. White,James D. Whitfield,Mark J. Williamson,Sebastian Wouters,Jun Yang,Jason M. Yu,Tianyu Zhu,Timothy C. Berkelbach,Sandeep Sharma,Alexander Yu. Sokolov,Garnet Kin-Lic Chan +48 more
TL;DR: PySCF as mentioned in this paper is a Python-based general-purpose electronic structure platform that supports first-principles simulations of molecules and solids as well as accelerates the development of new methodology and complex computational workflows.
Psi4 1.4: Open-source software for high-throughput quantum chemistry
Daniel G. A. Smith,Lori A. Burns,Andrew C. Simmonett,Robert M. Parrish,Matthew C. Schieber,Raimondas Galvelis,Peter Kraus,Holger Kruse,Roberto Di Remigio,Asem Alenaizan,Andrew M. James,Susi Lehtola,Jonathon P. Misiewicz,Maximilian Scheurer,Robert A. Shaw,Jeffrey B. Schriber,Yi Xie,Zachary L. Glick,Dominic A. Sirianni,Joseph Senan O’Brien,Jonathan M. Waldrop,Ashutosh Kumar,Edward G. Hohenstein,Benjamin P. Pritchard,Bernard R. Brooks,Henry F. Schaefer,Alexander Yu. Sokolov,Konrad Patkowski,A. Eugene DePrince,Uğur Bozkaya,Rollin A. King,Francesco A. Evangelista,Justin M. Turney,T. Daniel Crawford,C. David Sherrill +34 more
TL;DR: A rewrite of the top-level computation driver, and concomitant adoption of the MolSSI QCARCHIVE INFRASTRUCTURE project, makes the latest version of PSI4 well suited to distributed computation of large numbers of independent tasks.
NAMD goes quantum: an integrative suite for hybrid simulations.
Marcelo C. R. Melo,Rafael C. Bernardi,Till Rudack,Till Rudack,Maximilian Scheurer,Maximilian Scheurer,Christoph Riplinger,James C. Phillips,Julio D.C. Maia,Gerd B. Rocha,João V. Ribeiro,John E. Stone,Frank Neese,Klaus Schulten,Zaida Luthey-Schulten +14 more
TL;DR: By combining the widely used molecular dynamics and visualization programs NAMD and VMD with the quantum chemistry packages ORCA and MOPAC, this work has created an integrated, comprehensive, customizable, and easy-to-use suite.
PyContact: Rapid, Customizable, and Visual Analysis of Noncovalent Interactions in MD Simulations
Maximilian Scheurer,Maximilian Scheurer,Maximilian Scheurer,Peter J. Rodenkirch,Marc Siggel,Rafael C. Bernardi,Klaus Schulten,Emad Tajkhorshid,Till Rudack,Till Rudack +9 more
TL;DR: PyContact, an easy-to-use, highly flexible, and intuitive graphical user interface-based application, designed to provide a toolkit to investigate biomolecular interactions in MD trajectories, analyzes and visualizes the noncovalent interactions underlying the ion permeation pathway of the human P2X3 receptor.
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