Journal ArticleDOI
A mechanochemical model for the simulation of molecules and molecular crystals under hydrostatic pressure
TLDR
The results of the X-HCFF for pressure-dependent intramolecular structural changes in the investigated molecules and molecular crystals as well as a simple pressure-induced dimerization reaction are chemically intuitive and fall within the range of other established computational methods.Abstract:
A novel mechanochemical method for the simulation of molecules and molecular crystals under hydrostatic pressure, the eXtended Hydrostatic Compression Force Field (X-HCFF) approach, is introduced. In contrast to comparable methods, the desired pressure can be adjusted non-iteratively and molecules of general shape retain chemically reasonable geometries even at high pressure. The implementation of the X-HCFF approach is straightforward, and the computational cost is practically the same as for regular geometry optimization. Pressure can be applied by using any desired electronic structure method for which a nuclear gradient is available. The results of the X-HCFF for pressure-dependent intramolecular structural changes in the investigated molecules and molecular crystals as well as a simple pressure-induced dimerization reaction are chemically intuitive and fall within the range of other established computational methods. Experimental spectroscopic data of a molecular crystal under pressure are reproduced accurately.read more
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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.
Effect of pressure on bonding in black phosphorus Locality: synthetic Sample: at P = 1.02 GPa Note: pressures calculated from the measured unit cell volume
TL;DR: In this paper, the bond lengths and bond angles of orthorhombic black phosphorus have been determined as a function of hydrostatic pressures to 26.6(5) kbar using time-of-flight neutron powder diffraction.
化学講話 ロアルド・ホフマン博士講演録 狭い空間で働く化学概念--The Chemical Imagination at Work in Very Tight Places
Roald Hoffmann,一成 吉澤 +1 more
TL;DR: In this article, an overlapping hierarchy of responses to increased density are discussed, including squeezing out van der Waals space, increasing coordination, decreasing the length of covalent bonds and the size of anions, and moving electrons off atoms and generating new modes of correlation.
Journal ArticleDOI
Modeling Molecules under Pressure with Gaussian Potentials
Maximilian Scheurer,Andreas Dreuw,Evgeny Epifanovsky,Martin Head-Gordon,Martin Head-Gordon,Tim Stauch +5 more
TL;DR: In this article, a Gaussians On Surface Tesserae Simulated HYdrostatic Pressure (GOSTSHYP) approach is introduced, where a set of Gaussian potentials are distributed evenly on the van der Waals surface of the investigated chemical system, leading to a compression of electron density and the atomic scaffold.
Journal Article
Quantum Chemical Study on the High-Pressure Effect for [4 + 4] Retrocycloaddition of Anthracene Cyclophane Photodimer
Ryoichi Fukuda,Kaho Nakatani +1 more
TL;DR: In this article, the authors elucidate the origin of the high-pressure effect using the quantum chemical method considering the high pressure effect with the extreme pressure polarizable continuum model, and they also explain the observed biexponential behavior of the reaction rate that indicates the coexistence of pressure sensitive and pressure-insensitive components.
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