19 research outputs found
Software for the frontiers of quantum chemistry:An overview of developments in the Q-Chem 5 package
- Author
- Alam Bushra
- Albrecht Benjamin J
- Aldossary Abdulrahman
- Alguire Ethan
- Andersen Josefine H
- Aspuru-Guzik Alán
- Athavale Vishikh
- Barton Dennis
- Begam Khadiza
- Behn Andrew
- Bell Alexis T
- Bellonzi Nicole
- Bernard Yves A
- Berquist Eric J
- Besley Nicholas A
- Bravaya Ksenia B
- Brooks Bernard R
- Burton Hugh G A
- Carreras Abel
- Carter-Fenk Kevin
- Casanova David
- Chai Jeng-Da
- Chakraborty Romit
- Chien Alan D
- Closser Kristina D
- Cofer-Shabica Vale
- Coons Marc P
- Coriani Sonia
- Cramer Christopher J
- Cserey György
- Dasgupta Saswata
- de Wergifosse Marc
- Dempwolff Adrian L
- Deng Jia
- DePrince A Eugene
- Diedenhofen Michael
- DiStasio Robert A
- Do Hainam
- Dreuw Andreas
- Dunietz Barry D
- Ehlert Sebastian
- Epifanovsky Evgeny
- Fang Po-Tung
- Faraji Shirin
- Fatehi Shervin
- Feng Qingguo
- Feng Xintian
- Friedhoff Triet
- Furlani Thomas R
- Gan Zhengting
- Gayvert James
- Ge Qinghui
- Gidofalvi Gergely
- Gilbert Andrew T B
- Gill Peter M W
- Goddard William A
- Goldey Matthew
- Gomes Joe
- González-Espinoza Cristina E
- Gulania Sahil
- Gunina Anastasia O
- Hait Diptarka
- Hammes-Schiffer Sharon
- Hanson-Heine Magnus W D
- Harbach Phillip H P
- Hauser Andreas
- Head-Gordon Martin
- Head-Gordon Teresa
- Hehre Warren J
- Herbert John M
- Herbst Michael F
- Hernández Vera Mario
- Hodecker Manuel
- Holden Zachary C
- Horn Paul R
- Houck Shannon
- Hsu Chao-Ping
- Huang Xunkun
- Hui Kerwin
- Huynh Bang C
- Ivanov Maxim
- Jacobson Leif D
- Jagau Thomas-C
- Ji Hyunjun
- Jiang Hanjie
- Jung Yousung
- Jász Ádám
- Kaduk Benjamin
- Kaliman Ilya
- Khistyaev Kirill
- Kim Jaehoon
- Kis Gergely
- Klamt Andreas
- Klunzinger Phil
- Koczor-Benda Zsuzsanna
- Koh Joong Hoon
- Kong Jing
- Kosenkov Dimitri
- Koulias Laura
- Kowalczyk Tim
- Krauter Caroline M
- Krylov Anna I
- Kue Karl
- Kunitsa Alexander
- Kus Thomas
- Kussmann Jörg
- Kähler Sven
- Ladjánszki István
- Lambrecht Daniel S
- Landau Arie
- Lange Adrian W
- Lao Ka Un
- Lawler Keith V
- Lee Joonho
- Lefrancois Daniel
- Lehtola Susi
- Levine Daniel S
- Li Run R
- Li Yi-Pei
- Liang Jiashu
- Liang WanZhen
- Liebenthal Marcus
- Lin Hung-Hsuan
- Lin You-Sheng
- Liu Fenglai
- Liu Jie
- Liu Kuan-Yu
- Loipersberger Matthias
- Luenser Arne
- Manjanath Aaditya
- Manohar Prashant
- Mansoor Erum
- Manzer Sam F
- Mao Shan-Ping
- Mao Yuezhi
- Mardirossian Narbe
- Marenich Aleksandr V
- Markovich Thomas
- Mason Stephen
- Maurer Simon A
- Mayhall Nicholas J
- McCurdy C William
- McKenzie Simon C
- McLaughlin Peter F
- Menger Maximilian F S J
- Mewes Jan-Michael
- Mewes Stefanie A
- Morgante Pierpaolo
- Morrison Adrian F
- Mullinax J Wayne
- Nanda Kaushik D
- Neaton Jeffrey B
- Ochsenfeld Christian
- Oosterbaan Katherine J
- Paran Garrette
- Parkhill John A
- Paul Alexander C
- Paul Suranjan K
- Pavošević Fabijan
- Pei Zheng
- Peverati Roberto
- Plasser Felix
- Pokhilko Pavel
- Prager Stefan
- Proynov Emil I
- Ramos-Cordoba Eloy
- Rana Bhaskar
- Rask Alan E
- Rassolov Vitaly A
- Rehn Dirk R
- Rettig Adam
- Richard Ryan M
- Rob Fazle
- Rossomme Elliot
- Rák Ádám
- Scheele Tarek
- Scheurer Maximilian
- Schneider Matthias
- Sergueev Nickolai
- Shao Yihan
- Sharada Shaama M
- Skomorowski Wojciech
- Slipchenko Lyudmila V
- Small David W
- Stauch Tim
- Steele Ryan P
- Stein Christopher J
- Su Yu-Chuan
- Subotnik Joseph E
- Sundstrom Eric J
- Tao Zhen
- Thirman Jonathan
- Thom Alex J W
- Tkatchenko Alexandre
- Tornai Gábor J
- Truhlar Donald G
- Tsuchimochi Takashi
- Tubman Norm M
- Van Voorhis Troy
- Veccham Srimukh Prasad
- Vidal Marta L
- Vydrov Oleg
- Wenzel Jan
- Wesolowski Tomasz A
- Whaley K Birgitta
- White Alec F
- Witte Jon
- Woodcock H Lee
- Yamada Atsushi
- Yao Kun
- Yeganeh Sina
- Yost Shane R
- You Zhi-Qiang
- Zech Alexander
- Zhang Igor Ying
- Zhang Xing
- Zhang Yu
- Zhu Ying
- Zimmerman Paul M
- Zuev Dmitry
- Publication venue
- 'AIP Publishing'
- Publication date
- 01/01/2021
- Field of study
This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange–correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear–electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an “open teamware” model and an increasingly modular design
AI is a viable alternative to high throughput screening: a 318-target study
- Author
- Abaffy Tatjana
- Abraham Elena Theres
- Abrahão Jônatas Santos
- Abramyan Tigran M.
- Agianian Bogos
- Agogo-Mawuli Percy
- Agoulnik Alexander I.
- Agrawal Rajendra K.
- Aguilera Elena
- Ahmed Mostafa
- Akk Gustav
- Akopian Tatos
- Al-Yozbaki Minnatallah
- Aldhamen Yasser Ali
- Alkan Cigdem
- Alramadhani Dina
- Alteen Matthew G.
- Alvarez Guzmán
- Ammendola Serena
- Anastasio Noelle C.
- Anderson Brandon M.
- Anderson Deborah H.
- Andricopulo Adriano D.
- Angell Richard M.
- Anthis Nicholas J.
- Antonelli Lorenzo
- Apfel Athena Marie
- Arias Juan Antonio Sanchez
- Arozarena Imanol
- Arrigoni Cristina
- Artía Zoraima
- Ashkar Shireen R.
- Ashton Mark R.
- Austin Richard C.
- Ayachi Aicha Gharbi
- Azeem Syeda Maryam
- Bailey-Elkin Ben A.
- Balakrishnan Bijina
- Balaña-Fouce Rafael
- Ballatore Carlo
- Banerjee Sourav
- Banerji Versha
- Banjo Toshihiro
- Barghash Marim M.
- Batey Robert A.
- Battistoni Andrea
- Baumann Ulrich
- Bdira Fredj Ben
- Bedi Mel
- Ben-Johny Manu
- Bergman Bastiaan
- Bernard Denzil
- Berti Andrew
- Bharambe Nikhil
- Bishop Ozlem Tastan
- Blanchet Xavier
- Blelloch Robert
- Blumenthal Robert M.
- Bognár Gabriella
- Bogomolovas Julijus
- Bon Carlotta
- Boorman Jacob
- Borowska Anna
- Borriello Francesco
- Bowman Gregory R.
- Bradley Robert K.
- Bradshaw William J.
- Brady-Kalnay Susann M.
- Breton Hairol E.
- Bruning John B.
- Bruning John Burt
- Bryant-Friedrich Amanda
- Buckner Frederick S.
- Buroni Silvia
- Butler Brittany
- Byrne Lee J.
- Byun Soo Young
- Caflisch Amedeo
- Cakir Isin
- Caliandro Ileana
- Caljon Guy
- Cann Andrew B.
- Caporali Andrea
- Capuzzi Stephen J.
- Caroleo Maria Cristina
- Cathcart Ann M.
- Celano Stephanie L.
- Cerna Mark Vincent C. dela
- Chadni Somaia Haque
- Champion Matthew M.
- Chan Nei-Li
- Chapman Carly J.
- Chaton Catherine T.
- Chatterjee Arnab K.
- Chaudhuri Dipayan
- Chauhan Shefali
- Chaytow Helena
- Chen Daniel
- Chen Lifeng
- Chen Yicheng
- Chern Ting-Rong
- Chini Andrea
- Chou Tristan
- Chou Tsui-Fen
- Christensen Emily M.
- Christodoulides Myron
- Chu Shaoyou
- Chua Benjamin Soon Kai
- Chuah Janelle
- Chung Zara
- Chuong Patrick
- Ciccia Alberto
- Cildir Gökhan
- Cione Erika
- Clayton W. Brent
- Coles John G.
- Colomba Audrey
- Colotti Gianni
- Conn Graeme L.
- Conticello Silvestro G.
- Contreras Stephanie
- Cools Julie
- Coombe Deirdre R.
- Corson Timothy W.
- Cortopassi Gino
- Corvo Ileana
- Costoya Jose A.
- Cowen Leah E.
- Cox Bryan D.
- Cuddihy Andrew R.
- Cullinane Ryan T.
- Cunningham Kathryn A.
- Dahal Gopal
- Dallman Sydney
- Dame Remus T.
- Davtyan Aram
- De Keulenaer Gilles
- De Luise Monica
- de Oliveira Aldo Sena
- de Oliveira Saulo
- de Sousa Alessandra Mara
- de Souza Guilherme Eduardo
- Debonsi Hosana Maria
- Degterev Alexei
- DeHaan Nicholas
- Del Rio Flores Antonio
- Dempsey Garrett
- Desai Umesh R.
- Diallo Bakary N’tji
- Dickhout Jeffrey
- Dickinson Bryan C.
- Dieck Chelsea L.
- Dirksen Dorian
- do Monte-Neto Rubens Lima
- Dolce Vincenza
- Donaldson William A.
- Douville Renée N.
- Dowling David J.
- Drewry David H.
- Duggan Brendan M.
- Duncan Dustin
- Dymock Brian W.
- Dzhumaev Sergei
- D’Antuono Anna
- Ebright Richard H.
- Eckert Sam
- Edelman Benjamin L.
- Eitzen Gary
- ElSheikh Assmaa
- Englinger Bernhard
- Escaffre Olivier
- Espinoza Stefano
- Evans Jay D.
- Faller Kiterie M. E.
- Fan Erkang
- Fan Hua-Ying
- Fathallah M. Dahmani
- Feng Hui
- Ferrando Adolfo A.
- Ferraris Davide Maria
- Ferreira Jacob
- Ferreira Rafaela Salgado
- Fiermonte Giuseppe
- Finkelstein Joshua M.
- Fiorillo Annarita
- Fish Paul V.
- Foong Wuen Ee
- Foote Andrea Talbot
- Francisco Karol R.
- Frangos Zachary J.
- Fraser Cameron
- Freiberg Alexander N.
- Freywald Andrew
- Friedland Greg
- Fries Jacob
- Gadar Kavita
- Gandhi Neha S.
- Garaeva Alisa A.
- Garavaglia Silvia
- Garcia George A.
- García-Cuesta Eva M.
- Garmendia Antonio E.
- Gasparre Giuseppe
- Gavathiotis Evripidis
- Gebauer Jan M.
- Geden Sandra E.
- Geisbrecht Brian V.
- Gelardi Edoardo Luigi Maria
- Gerwick William H.
- Ghilarducci Kim
- Ghosh Agnidipta
- Giardini Miriam A.
- Gierse Robin Matthias
- Giesler Kyle
- Gillingwater Thomas H.
- Gingras Alexandre R.
- Giorgis Marta
- Girolimetti Giulia
- Glubb Dylan M.
- Glukhov Evgenia
- Gniewek Pawel
- Goldenberg Joshua M.
- Gong Bin
- Gorgoglione Ruggiero
- Granneman James G.
- Greene Geoffrey L.
- Greig Iain R.
- Gruber Joshua J.
- Guido Rafael V. C.
- Gumede Njabulo Joyfull
- Gunasekharan Vignesh
- Gupta Tushita
- Gupta Yogesh K.
- Gustincich Stefano
- Haas Arthur L.
- Hahn William C.
- Haikarainen Teemu
- Hammock Bruce D.
- Hannink Mark
- Hansen Kasper B.
- Hare Stephanie
- Harijan Rajesh K.
- Haupt Larisa M.
- He Yuan
- Hedstrom Lizbeth
- Hedstrom Lizbeth
- Heifets Abraham
- Henriksen Niel
- Herdendorf Timothy J.
- Hermle Tobias
- Herr Andrew B.
- Hickey Robert J.
- Hildeman David A.
- Hirsch Anna K. H.
- Ho Gregory
- Hopkins Kevin M.
- Hoppe Heinrich
- Horstmann Nicola
- Hosfield David J.
- Hossain Sakib
- Houry Walid A.
- Hsiao Edward C.
- Hu Di
- Hu Yanmei
- Huang Chang
- Huimei Chen
- Hussain Muhammad Saddam
- Iglesias Pablo
- Ikegami Tetsuro
- Ilari Andrea
- Inde Zintis
- Ingoglia Filippo
- Iommarini Luisa
- Ip Philbert
- Jackson Michael R.
- Jafar-Nejad Hamed
- Jayasinghe Thilina D.
- Jo Eunji
- Johannsen Sandra
- John Ashley L. St.
- Jones Peter L.
- Jossart Jennifer N.
- Jung Hoyoung
- Kahler Charlene M.
- Kampourakis Thomas
- Kandror Olga
- Karan Charles
- Katyal Sachin
- Kee Jung-Min
- Kee Jung-Min
- Keedy Daniel A.
- Kejriwal Rishabh
- Keller Charles
- Kelm Robert J.
- Kemet Chinyere Maat
- Kenyon Victor
- Kerr William G.
- Khalaf Noureddine Ben
- Kilkenny Mairi Louise
- Kim Hyeong Jun
- Kim Kyu Kwang
- Kootstra Neeltje A.
- Koppisetti Rama K.
- Korotkov Konstantin V.
- Kotzé Timothy J.
- Kováts Benjámin
- Kratz Jadel Müller
- Krishnamurthy Durga
- Krist David T.
- Kroon Erna Geessien
- Kushnir Alexander
- Kwiatkowski Jacek
- Laggner Christian
- Lai Kent
- Lake Robert J.
- Lam Andrew
- Lama Eleonora
- Lan Tong
- Landfear Scott M.
- Lasarte Juan José
- Lawrence Daniel A.
- Lee Andreia H.
- Lee Donghan
- Lee Gyeongeun
- Lee Jiyoun
- Lee Kyung Hyeon
- Lee Pil H.
- Legare Scott
- Lehtiö Lari
- Lembo Gaia
- Lempicki Camille
- Lenci Elena
- Leng Fenfei
- Lescar Julien
- Leung Elisa
- Leuzzi Giuseppe
- Levin Michael
- Li Hai
- Li Shan
- Li Wei
- Li Yihe
- Li Yong
- Li Yunlong
- Liao Jiayu
- Liao Junzhuo
- Lieberman Howard B.
- Lin Jiabei
- Lin Jiusheng
- Liou Benjamin
- Lisabeth Erika Mathes
- Liu Chen
- Liu Koting
- Liu Pengda
- Liu Pengda
- Liu Zhongle
- Lobb Kevin A.
- Lolicato Marco
- Lolli Marco Lucio
- Longo Nicola
- Lotsaris Irina
- Lowther W. Todd
- Loy Cody A.
- Lu Xin
- Luh Frank
- Lukacs Gergely L.
- Luo Dahai
- Lussier Marc P.
- Lynn Edward G.
- Machaca Khaled
- Maciag Joseph J.
- Macias Maria J.
- MacKeigan Jeffrey P.
- Mahmoodi Niusha
- Maksimainen Mirko M.
- Malkas Linda H.
- Maltarollo Vinícius Gonçalves
- Mameli Eleonora
- Manor Danny
- Mantri Chinmay Kumar
- Maranda Vincent
- Martin Katie R.
- Martin-Malpartida Pau
- Maruta Shinsaku
- Marx Steven O.
- Mason Emily R.
- Matheeussen An
- Matovic Nick
- Mattevi Andrea
- Maurice Martin St.
- Mayer Gaétan
- Maynes Jason T.
- Mazitschek Ralph
- McCarthy Ronan R.
- McDowell Mary Ann
- McManus Kirk James
- Mehedi Masfique
- Mehlman Tamar
- Mellado Mario
- Mellor Paul
- Merrill Nathan M.
- Michlewski Gracjan
- Milosavljevic Julian
- Minakova Anna
- Miner Jaden
- Moharreri Ehsan
- Molyneaux Kathleen A.
- Montanaro Anna
- Moore Hannah P.
- Moore Richard G.
- Moreda Teresa Lozano
- Moreira David
- Moreira Paulo Otávio Lourenço
- Morisseau Christophe
- Morrison Adrian
- Morten Brianna C.
- Mostert Konrad J.
- Mota Bruno Eduardo Fernandes
- Motyl Anna A. L.
- Mousa Jarrod J.
- Mowat Michael
- Muli Christine S.
- Mungrue Imran N.
- Mushtaq Aisha
- Musta Kirsikka
- Müller Anna
- Müller Christa E.
- Myhr Courtney
- Mysinger Michael
- Mysore Venkatesh
- Nagai Maira Harume
- Nagamori Kiyo
- Namasivayam Vigneshwaran
- Nasburg Joshua Alexander
- Ng Ho Leung
- Ng James
- Ngo Lien
- Ngoi Peter
- Nguyen Kong
- Novina Carl D.
- null null
- Ogunwa Tomisin Happy
- Ojha Anil K.
- Ojo Kayode K.
- Olson Steven H.
- Ortiz Diana
- Oyarzabal Julen
- O’Brien Terrence E.
- O’Connell Patrick
- O’Dea Austin
- O’Donoghue Anthony J.
- O’Mara Megan L.
- O’Mara Tracy A.
- O’Meara Timothy R.
- O’Sullivan Ann Marie
- Pai Vaibhav P.
- Paige Mikell
- Palazzo Teresa
- Panganiban Antonito T.
- Paparella Ashleigh S.
- Parang Keykavous
- Parico Gian Carlo G.
- Park Soonju
- Partch Carrie L.
- Pascal John M.
- Pasquali Marzia
- Patel Amit K.
- Paulino Cristina
- Pederick Jordan L.
- Peltier Cheryl
- Pemberton Ryan P.
- Perry Benjamin
- Perry J. Jefferson P.
- Petretto Enrico
- Pérez-Pertejo Yolanda
- Phadke Sameer
- Pham Kien
- Pineda-Lucena Antonio
- Poirier Steve
- Popowicz Grzegorz Maria
- Porcelli Anna Maria
- PrasadPrasad Srimukh Veccham Krishna
- Presser Adam G.
- Pressly Brandon
- Prikler Gergely
- Prince Ashutosh
- Puchades-Carrasco Leonor
- Pusztai Lajos
- Qi Xin
- Qin Xingping
- Qureshi Insaf Ahmed
- Rabal Obdulia
- Radhakrishnan Senthil K.
- Ramachandran Rajesh
- Randall Lía M.
- Rangarajan Amith Vikram
- Rayman Joseph B.
- Reglero Clara
- Reguera Rosa Maria
- Reidenbach Andrew G.
- Reis Joana
- Ribeiro Beatriz Murta Rezende Moraes
- Richardson Timothy I.
- Riches David W. H.
- Rizzi Menico
- Robinson Victoria L.
- Rocha Rafael Eduardo Oliveira
- Rodriguez G. Marcela
- Rodríguez-Frade José Miguel
- Rohde Kyle H.
- Ronchi Virginia Paola
- Ronning Donald R.
- Rosnik Andreana
- Roti Giovanni
- Rouzbeh Nirvan
- Rowswell-Turner Rachael B.
- Rubin Eric J.
- Rucinski Gwennan
- Safo Martin K.
- Sainas Stefano
- Salas Brenda P. Medellin
- Samantha Ariela
- Samudio Ben
- Santiago César
- Sarangapani Krishna
- Sarilla Suryakala
- Sarosiek Kristopher
- Schneider Nicholas O.
- Schroedl Stefan
- Scoffone Viola Camilla
- Segers Vincent F. M.
- Seo Seung-Yong
- Serafim Mateus Sá Magalhães
- Shaqra Ala M.
- Shek Stefani
- Shelburne Samuel A.
- Shim Heesung
- Shorter James
- Shoue Douglas A.
- Shum David
- Shyng Show-Ling
- Siderovski David P.
- Sidorova Yulia A.
- Silva Elany Barbosa
- Silvennoinen Olli
- Singh Nathanael
- Singh Neeraj
- Singh Rakesh K.
- Siqueira-Neto Jair L.
- Sishtla Kamakshi
- Sistla Jyothi C.
- Skorodinsky Maxim
- Slotboom Dirk J.
- Smith David M.
- Smith Kristiana S.
- Smrcka Alan V.
- So Jonathan
- Sobrado Pablo
- Soellner Matthew B.
- Solano Roberto
- Sorenson Jon M.
- Stafford Kate
- Stahl Andreas
- Statsyuk Alexander V.
- Stec Natalia
- Stecula Adrian
- Stetefeld Joerg
- Strauss Erick
- Stuchbury Grant David
- Su Leila
- Su Tong
- Su Zhengchen
- Sugamori Kim S.
- Sun Ying
- Suterwala Shabbir
- Svensson Fredrik
- Sverzhinsky Aleksandr
- Swart Tarryn
- Taglialatela Angelo
- Tam Heng-Keat
- Tandon Vasudha
- Tang Weiping
- Tang Young
- Tanner John J.
- Taylor Richard E.
- Teixeira Thaiz Rodrigues
- Teramoto Tadahisa
- Thai Van Chi
- Thayer Desiree
- Thomas Bill
- Thompson Erik W.
- Tilford Hannah
- Tiwari Rakesh Kumar
- Toh Alan Kie Leong
- Tomilov Alexey
- Toogood Peter
- Torner Carles
- Trabocchi Andrea
- Trader Darci J.
- Trakhtenberg Ephraim F.
- Trinh Nguyen Mai
- Truong Ha
- Tse-Dinh Yuk-Ching
- Tsimbalyuk Sofiya
- Tumes Damon J.
- Tye Mark A.
- Uribe Ruben Vazquez
- Valli Marilia
- van den Akker Focco
- van den Bedem Henry
- Van Doren Steven R.
- Van Grack Tessa
- Van Hung Le Vuong
- Van Pelt Natascha
- Van Remmen Holly
- Van Voorhis Wesley C.
- Vandenberg Robert J.
- Veit Guido
- Verhamme Ingrid M.
- Verma Rajkumar
- Viola Ronald E.
- Virtanen Anniina
- Vizeacoumar Franco J.
- Vizeacoumar Frederick S.
- Vleminckx Margot
- von Hundelshausen Philipp
- Voss Jan Hendrik
- Vrielink Alice
- Waggoner Stephen N.
- Walensky Loren D.
- Wallach Izhar
- Wang Feng
- Wang Jianghai
- Wang Jun
- Wang Xingyou
- Wang Zhenghe
- Warrington Jeffrey M.
- Watkins Joshua
- Wazir Sarah
- Weber Christian
- Welsbie Derek S.
- Wentworth Kelly L.
- Wert-Lamas Leon
- White Andrew
- White Simon J.
- Whitesell Luke
- Williams Tiffany
- Wilson Cornelia M.
- Wilson Mark A.
- Windisch Marc P.
- Wong Keith S.
- Woods Virgil A.
- Worley Brad
- Wu Pengpeng
- Wu Xiaoyang
- Wulff Heike
- Xiang Fei
- Xu Hongyang
- Xu Jiake
- Xu Jingyi
- Xu Sophia Q.
- Xu Xin
- Yan Riqiang
- Yang Chao-Yie
- Yen Yun
- Young Matthew A.
- Yu Fang
- Yu Xinfang
- Yuan Haynes
- Yuan Xinrui
- Zahler Stefan
- Zeina Christina M.
- Zelinskaya Natalia
- Zhang Dingqiang
- Zhang Gang
- Zhang Wenjun
- Zhang Xu
- Zhang Yan Jessie
- Zhang Zhiguo
- Zhao Jinshi
- Zhou Han
- Zhou Hui
- Zhou Jia
- Zhou Pei
- Zhou Shan
- Zhu Jiaqi
- Zhu Siran
- Zhu Yini
- Zhuo Ling
- Zochodne Douglas William
- Publication venue
- Publication date
- 01/01/2024
- Field of study
: High throughput screening (HTS) is routinely used to identify bioactive small molecules. This requires physical compounds, which limits coverage of accessible chemical space. Computational approaches combined with vast on-demand chemical libraries can access far greater chemical space, provided that the predictive accuracy is sufficient to identify useful molecules. Through the largest and most diverse virtual HTS campaign reported to date, comprising 318 individual projects, we demonstrate that our AtomNet® convolutional neural network successfully finds novel hits across every major therapeutic area and protein class. We address historical limitations of computational screening by demonstrating success for target proteins without known binders, high-quality X-ray crystal structures, or manual cherry-picking of compounds. We show that the molecules selected by the AtomNet® model are novel drug-like scaffolds rather than minor modifications to known bioactive compounds. Our empirical results suggest that computational methods can substantially replace HTS as the first step of small-molecule drug discovery
Search for gravitational-lensing signatures in the full third observing run of the LIGO-Virgo network
- Author
- Abbott R.
- Abe H.
- Acernese F.
- Ackley Kendall
- Adhicary S.
- Adhikari Naresh
- Adhikari Rana X.
- Adkins V. K.
- Adya V. B.
- Affeldt C.
- Agarwal D.
- Agathos Michalis
- Aguiar Odylio D.
- Aiello Lorenzo
- Ain A.
- Ajith Parameswaran
- Akutsu Tomotada
- Albanesi S.
- Alfaidi R. A.
- Allocca Annalisa
- Alléné C.
- Altin Paul
- Amato Alex
- Anand S.
- Ananyeva A.
- Anderson Stuart
- Anderson Warren G.
- Ando M.
- Andrade T.
- Andrea Prodi Giovanni
- Andres Nicolas
- Andric Tomislav
- Andrés-Carcasona Marc
- Anne Bizouard Marie
- Ansoldi S.
- Antelis Javier M.
- Antier Sarah
- Antonio Font Roda Jose
- Apostolatos T.
- Appavuravther E. Z.
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- Zhao Yue
- Zhao Yuhang
- Zheng Yanyan
- Zhou R.
- Zhu Xingjiang
- Zhu Zong-Hong
- Zimmerman Aaron
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- Árpád Gergely László
- 劉 國欽
- 曹周键
- 王谨
- 都丸 隆行
- Publication venue
- Publication date
- 01/04/2023
- Field of study
Gravitational lensing by massive objects along the line of sight to the source causes distortions of gravitational wave-signals; such distortions may reveal information about fundamental physics, cosmology and astrophysics. In this work, we have extended the search for lensing signatures to all binary black hole events from the third observing run of the LIGO--Virgo network. We search for repeated signals from strong lensing by 1) performing targeted searches for subthreshold signals, 2) calculating the degree of overlap amongst the intrinsic parameters and sky location of pairs of signals, 3) comparing the similarities of the spectrograms amongst pairs of signals, and 4) performing dual-signal Bayesian analysis that takes into account selection effects and astrophysical knowledge. We also search for distortions to the gravitational waveform caused by 1) frequency-independent phase shifts in strongly lensed images, and 2) frequency-dependent modulation of the amplitude and phase due to point masses. None of these searches yields significant evidence for lensing. Finally, we use the non-detection of gravitational-wave lensing to constrain the lensing rate based on the latest merger-rate estimates and the fraction of dark matter composed of compact objects
Observation of gravitational waves from the coalescence of a 2.5−4.5 M⊙ compact object and a neutron star
- Author
- Abac Adrian
- Abbott R.
- Abouelfettouh I.
- Acernese F.
- Ackley Kendall
- Adhicary S.
- Adhikari Naresh
- Adhikari Rana X.
- Adkins V. K.
- Afif Ismail M.
- Agarwal Deepali
- Agathos Michalis
- Aghaei Abchouyeh Maryam
- Aguiar Odylio D.
- Aguilar I.
- Aiello Lorenzo
- Ain Anirban
- Ajith Parameswaran
- Akcay Sarp
- Akseli Hannuksela Otto
- Akutsu Tomotada
- Al-Jodah Ammar
- Al-Shammari S.
- Albanesi Simone
- Alex iandolo Guido
- Alfaidi Reem Atallah E
- Allocca Annalisa
- Alléné C.
- Altin Paul
- Alvarez-Lopez Sofia
- Amato Alex
- Amez-Droz L.
- Amorosi A.
- Amra C.
- Ananyeva A.
- Anderson Stuart
- Anderson Warren G.
- Andia Manuel
- Ando M.
- Andrade T.
- Andrea Prodi Giovanni
- Andres Nicolas
- Andric Tomislav
- Andrés Vallejo Peña Sergio
- Andrés-Carcasona Marc
- Anglin J.
- Anne Bizouard Marie
- Ansoldi Stefano
- Antelis Javier M.
- Antier Sarah
- Antoni Ramis Vidal Felip
- Antonietta Palaia Maria
- Antonio Font Roda Jose
- Aoumi M.
- Appavuravther E. Z.
- Appert S.
- Apple S. K.
- Arai Koji
- Araya Akito
- Araya Melody
- Areeda Joseph
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- Arif Shaikh Md
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- Armato Federico
- Arnaud Nicolas
- Arogeti Megan
- Aronson Scott
- Arun K. G.
- Ashton Gregory
- Aso Yoichi
- Assiduo M.
- Aston S. M.
- Astone Pia
- Attadio Francesca
- Aubin Florian
- AVALLONE Guerino
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- Zweizig John
- Árpád Gergely László
- 劉 國欽
- 都丸 隆行
- Publication venue
- Publication date
- 23/04/2024
- Field of study
Search for eccentric black hole coalescences during the third observing run of LIGO and Virgo
- Author
- Abac A. G.
- Abbott R.
- Abe H.
- Acernese F.
- Ackley Kendall
- Adamcewicz C.
- Adhicary S.
- Adhikari Naresh
- Adhikari Rana X.
- Adkins V. K.
- Adya V. B.
- Affeldt C.
- Afif Ismail M.
- Agarwal D.
- Agathos Michalis
- Aguiar Odylio D.
- Aguilar I.
- Aiello Lorenzo
- Ain Anirban
- Ajith Parameswaran
- Akseli Hannuksela Otto
- Akutsu Tomotada
- Al-Jodah Ammar
- Albanesi S.
- Alberto Trani Alessandro
- Alfaidi Reem Atallah E
- Allocca Annalisa
- Alléné C.
- Almualla M.
- Altin Paul
- Amato Alex
- Amez-Droz L.
- Amorosi A.
- Anand S.
- Ananyeva A.
- Andersen R.
- Anderson Stuart
- Anderson Warren G.
- Andia Manuel
- Ando M.
- Andrade T.
- Andrea Prodi Giovanni
- Andres Nicolas
- Andric Tomislav
- Andrés-Carcasona Marc
- Anne Bizouard Marie
- Ansoldi S.
- Antelis Javier M.
- Antier Sarah
- Antonio Font Roda Jose
- Aoumi M.
- Apostolatos T.
- Appavuravther E. Z.
- Appert S.
- Apple S. K.
- Arai Koji
- Araya Akito
- Araya Melody
- Areeda Joseph
- Arif Shaikh Md
- Aritomi Naoki
- Armato F.
- Arnaud Nicolas
- Arogeti Megan
- Aronson Scott
- Arun K. G.
- Ashton Gregory
- Aso Yoichi
- Assiduo M.
- Aston S. M.
- Astone Pia
- Aubin Florian
- Babak Stanislav
- Badalyan A.
- Badaracco Francesca
- Badger C.
- Bae Sangwook
- Bagnasco Stefano
- Bai Y.
- Baier Jeremy
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- de rossi camilla
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- Degallaix Jerome
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- Dell'Aquila Daniele
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- di giovanni Fabrizio
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- Fabrizi Federica
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- Fenyvesi Edit
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- Fiori Alessio
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- Fishbach Maya
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- Fleischer Svenja
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- Francisco Nuño Siles José
- Franke A.
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- Fukunaga I.
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- García Quirós Cecilio
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- Gardner James W.
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- Gargiulo J.
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- Gasbarra Claudio
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- Viceré Andrea
- Vidyant S.
- Viets Aaron
- Vijaykumar Aditya
- Villa-Ortega Verónica
- Vincent Erin
- Vinet J. -Y.
- Viret S.
- VIRGO Collaboration
- Virtuoso Andrea
- Vitale Salvatore
- Vocca H.
- Voigt Daniel
- von Reis E. R. G.
- von Wrangel J. S. A.
- Vyatchanin Sergey P.
- Wade L. E.
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- Wang Haoyu
- Wang J. Z.
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- Washimi Tatsuki
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- Won Seo Jin
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- Wong Henry T.
- Wright Mick
- Wu Chien-Ming
- Wu David S.
- Wu Hsun-Chung
- Wysocki Daniel
- Xiao Liting
- Xu Victoria
- Yaala M. Ben
- Yadav Nikesh
- Yakovlev Alexey
- Yamamoto Hiroaki
- Yamamoto Kazuhiro
- Yamamoto M.
- Yamamoto Takahiro
- Yamamoto Takahiro S.
- Yamamura S.
- Yamazaki Ryo
- Yan S.
- Yang Fengwei
- Yang Kate Z.
- Yang L. -C.
- Yang Y. -C.
- Yang Yang
- Yang Yi
- Yap M. J.
- Yarbrough Zach
- Yeh S. -W.
- Yelikar A. B.
- Yeung S. M. C.
- Yeung T. Y.
- Yokoyama Jun'ichi
- Yokozawa T.
- Yoo Jooheon
- Yu Hang
- Yuzurihara Hirotaka
- Zadrożny A.
- Zahoor Jan Aasim
- Zannelli A. J.
- Zanolin M.
- Zeeshan M.
- Zelenova T.
- Zendri J. -P.
- Zevin Michael
- Zhang Jue
- Zhang L.
- Zhang Rui
- Zhang T.
- Zhang Ya
- Zhang Yanqi
- Zhao C.
- Zhao Yue
- Zhao Yuhang
- Zheng Yanyan
- Zhong Haowen
- Zhou R.
- Zhu Zong-Hong
- Zimmerman Aaron
- Zucker M. E.
- Zweizig John
- Álvarez-López S.
- Árpád Gergely László
- 劉 國欽
- 曹周键
- 都丸 隆行
- Publication venue
- Publication date
- 01/08/2023
- Field of study
Despite the growing number of confident binary black hole coalescences observed through gravitational waves so far, the astrophysical origin of these binaries remains uncertain. Orbital eccentricity is one of the clearest tracers of binary formation channels. Identifying binary eccentricity, however, remains challenging due to the limited availability of gravitational waveforms that include effects of eccentricity. Here, we present observational results for a waveform-independent search sensitive to eccentric black hole coalescences, covering the third observing run (O3) of the LIGO and Virgo detectors. We identified no new high-significance candidates beyond those that were already identified with searches focusing on quasi-circular binaries. We determine the sensitivity of our search to high-mass (total mass M>70 M⊙) binaries covering eccentricities up to 0.3 at 15 Hz orbital frequency, and use this to compare model predictions to search results. Assuming all detections are indeed quasi-circular, for our fiducial population model, we place an upper limit for the merger rate density of high-mass binaries with eccentricities 0<e≤0.3 at 0.33 Gpc−3 yr−1 at 90\% confidence level
Ultralight vector dark matter search using data from the KAGRA O3GK run
- Author
- Abac A. G.
- Abbott R.
- Abe H.
- Abouelfettouh I.
- Acernese F.
- Ackley Kendall
- Adamcewicz Christian
- Adhicary S.
- Adhikari Naresh
- Adhikari Rana X.
- Adkins V. K.
- Adya V. B.
- Affeldt C.
- Afif Ismail M.
- Agarwal Deepali
- Agathos Michalis
- Aguiar Odylio D.
- Aguilar I.
- Aiello Lorenzo
- Ain Anirban
- Ajith Parameswaran
- Akseli Hannuksela Otto
- Akutsu Tomotada
- Al-Jodah Ammar
- Al-Shammari S.
- Albanesi S.
- Alberto Trani Alessandro
- Alfaidi Reem Atallah E
- Allocca Annalisa
- Alléné C.
- Altin Paul
- Alvarez-Lopez Sofia
- Amato Alex
- Amez-Droz L.
- Amorosi A.
- Amra C.
- Anand S.
- Ananyeva A.
- Anderson Stuart
- Anderson Warren G.
- Andia Manuel
- Ando M.
- Andrade T.
- Andrea Prodi Giovanni
- Andres Nicolas
- Andric Tomislav
- Andrés-Carcasona Marc
- Anglin J.
- Anne Bizouard Marie
- Ansoldi S.
- Antelis Javier M.
- Antier Sarah
- Antoni Ramis Vidal Felip
- Antonietta Palaia Maria
- Antonio Font Roda Jose
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- Appavuravther E. Z.
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- Arai Koji
- Araya Akito
- Araya Melody
- Areeda Joseph
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- Armato F.
- Arnaud Nicolas
- Arogeti Megan
- Aronson Scott
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- Zheng Yanyan
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- Zweizig John
- Árpád Gergely László
- 劉 國欽
- 曹周键
- 都丸 隆行
- Publication venue
- Publication date
- 01/03/2024
- Field of study
Among the various candidates for dark matter (DM), ultralight vector DM can be probed by laser interferometric gravitational wave detectors through the measurement of oscillating length changes in the arm cavities. In this context, KAGRA has a unique feature due to differing compositions of its mirrors, enhancing the signal of vector DM in the length change in the auxiliary channels. Here we present the result of a search for U(1)B−L gauge boson DM using the KAGRA data from auxiliary length channels during the first joint observation run together with GEO600. By applying our search pipeline, which takes into account the stochastic nature of ultralight DM, upper bounds on the coupling strength between the U(1)B−L gauge boson and ordinary matter are obtained for a range of DM masses. While our constraints are less stringent than those derived from previous experiments, this study demonstrates the applicability of our method to the lower-mass vector DM search, which is made difficult in this measurement by the short observation time compared to the auto-correlation time scale of DM
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This dataset contains spinning disk confocal microscopy using live cell preparation from the 2023 JCS paper titled "The Kinesin-5 protein Cut7 moves bidirectionally on fission yeast spindles with activity that increases in anaphase." The two general categories of microscopy images are bipolar images at 25°C or monopolar images at 37°C. Additional images of specific yeast genotypes used are listed in the folder names.</p
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This dataset contains spinning disk confocal microscopy using live cell preparation from the 2023 JCS paper titled " Distinct regions of the kinesin-5 C-terminal tail are essential for mitotic spindle midzone localization and sliding force." The two general categories of microscopy images are cut7 tail modifications in either pkl1 and klp2 wild type and pkl1 and klp2 deletion strain backgrounds.</p
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- 01/08/2018
- Field of study
Abstract Background The insect-trapping leaves of Dionaea muscipula provide a model for studying the secretory pathway of an inducible plant secretory system. The leaf glands were induced with bovine serum albumin to secrete proteases that were characterized via zymogram activity gels over a 6-day period. The accompanying morphological changes of the endoplasmic reticulum (ER) and Golgi were analyzed using 3D electron tomography of glands preserved by high-pressure freezing/freeze substitution methods. Results Secretion of multiple cysteine and aspartic proteases occurred biphasically. The majority of the Golgi was organized in clusters consisting of 3–6 stacks surrounded by a cage-like system of ER cisternae. In these clusters, all Golgi stacks were oriented with their cis-most C1 cisterna facing an ER export site. The C1 Golgi cisternae varied in size and shape consistent with the hypothesis that they form de novo. Following induction, the number of ER-bound polysomes doubled, but no increase in COPII vesicles was observed. Golgi changes included a reduction in the number of cisternae per stack and a doubling of cisternal volume without increased surface area. Polysaccharide molecules that form the sticky slime cause swelling of the trans and trans Golgi network (TGN) cisternae. Peeling of the trans-most cisternae gives rise to free TGN cisternae. One day after gland stimulation, the free TGNs were frequently associated with loose groups of oriented actin-like filaments which were not seen in any other samples. Conclusions These findings suggest that the secretory apparatus of resting gland cells is “overbuilt” to enable the cells to rapidly up-regulate lytic enzyme production and secretion in response to prey trapping