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Venues (Conferences, Journals, ...)
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GrowBag graphs for keyword ? (Num. hits/coverage)
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Results
Found 2712 publication records. Showing 2712 according to the selection in the facets
Hits ?▲ |
Authors |
Title |
Venue |
Year |
Link |
Author keywords |
12 | Jinho Chang, Jong Chul Ye |
Molecular Structure-Property Co-Trained Foundation Model for In Silico Chemistry. |
CoRR |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Grigorii V. Smirnov-Pinchukov, Tamara Molyarova, Dmitry A. Semenov, Vitaly V. Akimkin, Sierk van Terwisga, Riccardo Francheschi, Thomas Henning |
Machine learning-accelerated chemistry modeling of protoplanetary disks. |
CoRR |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Vipul Mann, Venkat Venkatasubramanian |
AI-driven Hypernetwork of Organic Chemistry: Network Statistics and Applications in Reaction Classification. |
CoRR |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Hatem Helal, Jesun Firoz, Jenna A. Bilbrey, Mario Michael Krell, Tom Murray, Ang Li 0006, Sotiris S. Xantheas, Sutanay Choudhury |
Extreme Acceleration of Graph Neural Network-based Prediction Models for Quantum Chemistry. |
CoRR |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Paulo A. F. Rezeck, Luiz Chaimowicz |
Chemistry-Inspired Pattern Formation with Robotic Swarms. |
CoRR |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Riley J. Hickman, Matteo Aldeghi, Florian Häse, Alán Aspuru-Guzik |
Bayesian optimization with known experimental and design constraints for chemistry applications. |
CoRR |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Eric Cancès, Geneviève Dusson, Gaspard Kemlin, Laurent Vidal |
On basis set optimisation in quantum chemistry. |
CoRR |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Aki Takahashi, Anirudh Allam, Simona Onori |
Second-life Lithium-ion batteries: A chemistry-agnostic and scalable health estimation algorithm. |
CoRR |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Jan Hermann, James S. Spencer, Kenny Choo, Antonio Mezzacapo, W. Matthew C. Foulkes, David Pfau, Giuseppe Carleo, Frank Noé |
Ab-initio quantum chemistry with neural-network wavefunctions. |
CoRR |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Lutz Bornmann, Robin Haunschild |
Empirical analysis of recent temporal dynamics of research fields: Annual publications in chemistry and related areas as an example. |
CoRR |
2022 |
DBLP BibTeX RDF |
|
12 | Daniel Probst |
Social and environmental impact of recent developments in machine learning on biology and chemistry research. |
CoRR |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Iliya Miralavy, Wolfgang Banzhaf |
An Artificial Chemistry Implementation of a Gene Regulatory Network. |
CoRR |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Ingrid von Glehn, James S. Spencer, David Pfau |
A Self-Attention Ansatz for Ab-initio Quantum Chemistry. |
CoRR |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Amol Salunkhe, Dwyer Deighan, Paul E. DesJardin, Varun Chandola |
ChemTab: A Physics Guided Chemistry Modeling Framework. |
CoRR |
2022 |
DBLP BibTeX RDF |
|
12 | Signe Sidwall Thygesen, Daniel Witschard, Andreas Kerren, Talha Bin Masood, Ingrid Hotz |
Designing Feature Vector Representations: A case study from Chemistry. |
CoRR |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Masaru Kuno, Mary Prorok, Shubin Zhang, Huy Huynh, Thurston Miller |
Deciphering the US News and World Report Ranking of US Chemistry Graduate Programs. |
Scientometrics |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Thomas Heinze, Joel Emanuel Fuchs |
National and organizational patterns of Nobel laureate careers in physiology/medicine, physics, and chemistry. |
Scientometrics |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Juan Miguel Arrazola, Olivia Di Matteo, Nicolás Quesada, Soran Jahangiri, Alain Delgado, Nathan Killoran |
Universal quantum circuits for quantum chemistry. |
Quantum |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Pablo A. M. Casares, Roberto Campos, M. A. Martin-Delgado |
TFermion: A non-Clifford gate cost assessment library of quantum phase estimation algorithms for quantum chemistry. |
Quantum |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Z. Yonel, K. Kuningas, Praveen Sharma, Mary Dutton, Z. Jalal, Paul Cockwell, Jonathan Webber, P. Narendran, T. Dietrich, I. L. C. Chapple |
Concordance of three point of care testing devices with clinical chemistry laboratory standard assays and patient-reported outcomes of blood sampling methods. |
BMC Medical Informatics Decis. Mak. |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Aamir Mehmood, Sadia Nawab, Yanjing Wang 0003, Aman Chandra Kaushik, Dong-Qing Wei |
Discovering potent inhibitors against the Mpro of the SARS-CoV-2. A medicinal chemistry approach. |
Comput. Biol. Medicine |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Hang Li, Pan Gao, Jiang Zhang, Zhiyuan Liu, Hai Wei, Kai Wen, Shijie Wei, Gui-Lu Long 0001 |
BQ-Chem: A Quantum Software Program for Chemistry Simulation Based on the Full Quantum Eigensolver Algorithm. |
Quantum Eng. |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Louis Dressler, Hendrik Nicolai, Senda Agrebi, Florian Ries, Amsini Sadiki |
Computation of Entropy Production in Stratified Flames Based on Chemistry Tabulation and an Eulerian Transported Probability Density Function Approach. |
Entropy |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Yang Jiao, Shenghan Zhang, Yu Tan |
Thermodynamic Analysis and Crystallographic Properties of MFe2O4, MCr2O4 and MAl2O4 (M = Fe, Ni, Zn) Formed on Structural Materials in Pressurized Water Reactor Primary Circuit under Zinc and Zinc-aluminum Water Chemistry. |
Entropy |
2022 |
DBLP DOI BibTeX RDF |
|
12 | S. Monteverde, Mark G. Healy, Dave O'Leary, Eve Daly, Oisín Callery |
Management and rehabilitation of peatlands: The role of water chemistry, hydrology, policy, and emerging monitoring methods to ensure informed decision making. |
Ecol. Informatics |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Corinne Grac, Agnès Braud, Pierre Gançarski, Agnès Herrmann, Florence Le Ber |
Comparing the physico-chemistry dynamics of running waters (North-East of France) based on sequence clustering. |
Ecol. Informatics |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Ban-Peng Cao, Changhao Dai, Xuejun Wang, Qiang Xiao 0005, Dacheng Wei |
Ultrasensitive and Regenerative Transistor Sensor Based on Dynamic Covalent Chemistry. |
Sensors |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Louis Plyer, Gilles Marcou, Céline Perves, Rachel Schurhammer, Alexandre Varnek |
Implementation of a soft grading system for chemistry in a Moodle plugin. |
J. Cheminformatics |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Daniela Dolciami, Eloy D. Villasclaras-Fernández, Christos C. Kannas, Mirco Meniconi, Bissan Al-Lazikani, Albert A. Antolin |
canSAR chemistry registration and standardization pipeline. |
J. Cheminformatics |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Jonas Schaub, Julian Zander, Achim Zielesny, Christoph Steinbeck |
Scaffold Generator: a Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK). |
J. Cheminformatics |
2022 |
DBLP DOI BibTeX RDF |
|
12 | |
Section C: Biology and Medicine Section D: Chemistry and Physics. |
J. Comput. Methods Sci. Eng. |
2022 |
DBLP BibTeX RDF |
|
12 | Leslaw K. Bieniasz, Sean McKee, Brian D. Sleeman |
A generalized Jaeger ℐ(0, 1;t) integral, resulting from mathematical modelling in electroanalytical chemistry. |
J. Comput. Appl. Math. |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Ross Irwin, Spyridon Dimitriadis, Jiazhen He, Esben Jannik Bjerrum |
Chemformer: a pre-trained transformer for computational chemistry. |
Mach. Learn. Sci. Technol. |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Somesh Mohapatra, Joyce An, Rafael Gómez-Bombarelli |
Chemistry-informed macromolecule graph representation for similarity computation, unsupervised and supervised learning. |
Mach. Learn. Sci. Technol. |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Tahereh Dehdarirad |
Can the presence of an author photograph and biography have an impact on article citations? The case of chemistry and chemical engineering. |
Quant. Sci. Stud. |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Christian Guzman, Matthew L. Dawson, Mario Acosta, Oriol Jorba, Eduardo César, Carlos Pérez, Kim Serradell |
Chemistry Across Multiple Phases (CAMP) - GPU Linear solver update. |
|
2022 |
DOI RDF |
|
12 | S. M. Blinder |
Mathematics, Physics & Chemistry with the Wolfram Language |
|
2022 |
DOI RDF |
|
12 | Martina A. Rau, Miranda Zahn |
Nonverbal Collaboration on Perceptual Learning Activities with Chemistry Visualizations. |
AIED (2) |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Joel P. Beier, Martina A. Rau |
Embodied Learning with Physical and Virtual Manipulatives in an Intelligent Tutor for Chemistry. |
AIED (1) |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Hatem Fakhruldeen, Gabriella Pizzuto, Jakub Glowacki, Andrew Ian Cooper |
ARChemist: Autonomous Robotic Chemistry System Architecture. |
ICRA |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Daniel Ben Zaken, Abdelwahab Hamam, Doga Demirel |
User Movement for Safety Training in a Virtual Chemistry Lab. |
HCI (17) |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Patrick Fiorenza, Corrado Bongiorno, Angelo Alberto Messina, Mario Saggio, Filippo Giannazzo, Fabrizio Roccaforte |
SiO2/4H-SiC interfacial chemistry as origin of the threshold voltage instability in power MOSFETs. |
IRPS |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Hoang-Minh Le, Gia-Huy Nguyen, Viet-Tham Huynh, Minh-Kha Le, Minh-Triet Tran, Tam V. Nguyen 0002, Thanh Ngoc-Dat Tran |
Chemisim: A Web-based VR Simulator for Chemistry Experiments. |
ISMAR Adjunct |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Johannes Josef Schneider, Alessia Faggian, William David Jamieson, Mathias Sebastian Weyland, Jin Li 0025, Oliver Castell, Hans-Georg Matuttis, David Anthony Barrow, Aitor Patiño Diaz, Lorena Cebolla Sanahuja, Silvia Holler, Federica Casiraghi, Martin Michael Hanczyc, Dandolo Flumini, Peter Eggenberger Hotz, Rudolf Marcel Füchslin |
Artificial Chemistry Performed in an Agglomeration of Droplets with Restricted Molecule Transfer. |
WIVACE |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Md. Mustafizur Rahman, Arafat Ahmed, Md. Abdullah-Al-Jubair, Md. Ruhul Amin, Rafiul Hasan Bondhon |
AR Lab/Practical Simulation Book for Physics Chemistry & Computer Science. |
ICCA |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Allyson Grace Yu |
Challenges and Opportunities in Creating an Accessible Web Application for Learning Organic Chemistry. |
ASSETS |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Sandra Monica Câmara Olim, Valentina Nisi, Elisa Rubegni |
Periodic Fable Augmenting Chemistry with Technology, Characters and Storytelling. |
IDC |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Wei Jiang, Qiang Xu, Hui Ding |
Research on Named Entity Recognition in Inorganic Chemistry Based on Bert-BiLSTM-CRF. |
ICBDT |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Guna Sekhar Gedela, Joe Bobby, Nirav Bhatt |
Chemistry Inspired Molecular Representation for Property Prediction. |
COMAD/CODS |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Ibragim E. Suleimenov, Yelizaveta S. Vitulyova, Dina B. Shaltykova, Dinara K. Matrassulova, Akhat S. Bakirov |
Pattern recognition methods as a base of development of new instruments for investigations in physical chemistry. |
ESSE |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Dmitry A. Fedorov, Matthew Otten, Byeol Kang, Anouar Benali, Salman Habib, Stephen K. Gray, Yuri Alexeev |
Quantum Resource Estimation for Quantum Chemistry Algorithms. |
QCE |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Meenambika Gowrishankar, Jerimiah Wright, Daniel Claudino, Phillip C. Lotshaw, Thien Nguyen, Alex McCaskey, Travis S. Humble |
Numerical Simulations of Noisy Quantum Circuits for Computational Chemistry. |
QCE |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Trevor J. Brokowski, Farhan T. Chowdhury, Luke D. Smith, Pedro Alvarez, Samarth Sandeep, Clarice D. Aiello |
Spin Chemistry Simulation via Hybrid-Quantum Machine Learning. |
QCE |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Entisar Alhadi Al Ghawail, Sadok Ben Yahia |
Using the E-Learning Gamification Tool Kahoot! to Learn Chemistry Principles in the Classroom. |
KES |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Amol Salunkhe, Dwyer Deighan, Paul E. DesJardin, Varun Chandola |
ChemTab: A Physics Guided Chemistry Modeling Framework. |
ICCS (1) |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Sergio Zappoli, Erika Scavetta |
Facing the Didactic Emergency During Covid-19 Pandemic in an Analytical Chemistry Laboratory. |
HELMeTO |
2022 |
DBLP DOI BibTeX RDF |
|
12 | León F. Austria-Melo, Jorge Cuellar-Castillo, Abdiel Ambriz Hernández, Cristian Montiel, Diego A. Fabila-Bustos, Macaria Hernández-Chávez |
Comparison of development and characteristics of several educational tools in augmented reality for visualization of 3D models difficult to understand. Chemistry application case. |
ENC |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Rohit Goswami |
Wailord: Parsers and Reproducibility for Quantum Chemistry. |
SciPy |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Simon Schafheitle, Antoinette Weibel, Alice Rickert |
Exploring the Chemistry of Datafication Control - Pathways for a Trust-Enabling Use of Smart Workplace Technology. |
HICSS |
2022 |
DBLP BibTeX RDF |
|
12 | Taisei Mori, Ibuki Kawamata, Satoshi Murata |
Self-replication and Mutation of Polymeric Molecules Simulated by Simplified Chemistry. |
CANDARW |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Luca Mancini, Emília Valença Ferreira de Aragão, Gianmarco Vanuzzo |
A Theoretical Investigation of the Reactions of N(2D) and CN with Acrylonitrile and Implications for the Prebiotic Chemistry of Titan. |
ICCSA (Workshops 2) |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Sevag Gharibian, François Le Gall |
Dequantizing the Quantum singular value transformation: hardness and applications to Quantum chemistry and the Quantum PCP conjecture. |
STOC |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Wanwan Li |
Creative Molecular Model Design for Chemistry Edutainment. |
ICETC |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Honghui Shang, Li Shen 0001, Yi Fan, Zhiqian Xu 0005, Chu Guo, Jie Liu, Wenhao Zhou, Huan Ma, Rongfen Lin, Yuling Yang, Fang Li, Zhuoya Wang, Yunquan Zhang, Zhenyu Li |
Large-Scale Simulation of Quantum Computational Chemistry on a New Sunway Supercomputer. |
SC |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Angélica Lizeth Sánchez-López, Luis Marcelo Lozano-Sánchez, Alejandro Parra-Córdova, Janet Castañeda-Sedano, Jackeline Iturbe Ek |
Implementation of hybrid chemistry labs as a learning strategy in post-COVID times. |
EDUCON |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Jules Leguy |
Recherche combinatoire guidée par apprentissage artificiel en chimie moléculaire. (Combinatorial search lead by machine learning for molecular chemistry). |
|
2022 |
RDF |
|
12 | Christoph Udo Gertig, Lorenz Fleitmann, Carl Hemprich, Janik Hense, André Bardow, Kai Leonhard |
CAT-COSMO-CAMPD: Integrated in silico design of catalysts and processes based on quantum chemistry. |
Comput. Chem. Eng. |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Mario Piris, Ion Mitxelena |
DoNOF: An open-source implementation of natural-orbital-functional-based methods for quantum chemistry. |
Comput. Phys. Commun. |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Katharina Boguslawski, Aleksandra Leszczyk, Artur Nowak, Filip Brzek, Piotr Szymon Zuchowski, Dariusz Kedziera, Pawel Tecmer |
Pythonic Black-box Electronic Structure Tool (PyBEST). An open-source Python platform for electronic structure calculations at the interface between chemistry and physics. |
Comput. Phys. Commun. |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Joshua Lee Padgett, Yusup Geldiyev, Sakshi Gautam, Wenjing Peng, Yehia Mechref, Akif I. Ibraguimov |
Object classification in analytical chemistry via data-driven discovery of partial differential equations. |
Comput. Math. Methods |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Ting Xue |
Chemistry course network teaching based on key information search and big data cloud platform. |
J. Intell. Fuzzy Syst. |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Wenyan Nie |
Construction of network open teaching platform of analytical chemistry based on facial recognition and artificial intelligence. |
J. Intell. Fuzzy Syst. |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Robin Findlay Hendry |
Elements and (first) principles in chemistry. |
Synth. |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Serge Yan Landau, Ido Isler, Levana Dvash, Benny Shalmon, Amir Arnon, David Saltz |
Estimating the Suitability for the Reintroduced Arabian Oryx (Oryx leucoryx, Pallas 1777) of Two Desert Environments by NIRS-Aided Fecal Chemistry. |
Remote. Sens. |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Citra Ayu Dewi, Pahriah Pahriah, Ary Purmadi |
The Urgency of Digital Literacy for Generation Z Students in Chemistry Learning. |
Int. J. Emerg. Technol. Learn. |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Chattavut Peechapol |
Investigating the Effect of Virtual Laboratory Simulation in Chemistry on Learning Achievement, Self-Efficacy, and Learning Experience. |
Int. J. Emerg. Technol. Learn. |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Ahmed Ewais, Rami Hodrob, Mohammed Maree, Sirien Jaradat |
Mobile Learning Application for Helping Pupils in Learning Chemistry. |
Int. J. Interact. Mob. Technol. |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Wimbi Apriwanda N., Mangai Solomon Mahanan, Nor Hasniza Ibrahim, Johari Surif, Sharifa Osman, Muhammad Abd Hadi Bunyamin |
Dual Mode Module as New Innovation in Learning Chemistry: Project Based Learning Oriented. |
Int. J. Interact. Mob. Technol. |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Mangai Solomon Mahanan, Nor Hasniza Ibrahim, Johari Surif, Ken Nee Chee |
AR Module for Learning Changes of Matter in Chemistry. |
Int. J. Interact. Mob. Technol. |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Irmayanti Muis, Surjani Wonorahardjo, Endang Budiasih |
Big Data Support for Problem Solving Method in Mass Spectrometry Topic in Modern Analytical Chemistry Course. |
Int. J. Interact. Mob. Technol. |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Ken-Zen Chen, Shao-Chi Li |
Sequential, typological, and academic dynamics of self-regulated learners: Learning analytics of an undergraduate chemistry online course. |
Comput. Educ. Artif. Intell. |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Francesco Segatta, Artur Nenov, Daniel R. Nascimento, Niranjan Govind, Shaul Mukamel, Marco Garavelli |
iSPECTRON: A simulation interface for linear and nonlinear spectra with ab-initio quantum chemistry software. |
J. Comput. Chem. |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Andreì L. Tchougréeff, Evgeny Plekhanov, Richard Dronskowski |
Solid-state quantum chemistry with ΘΦ (ThetaPhi): Spin-liquids, superconductors, and magnetic superstructures made computationally available. |
J. Comput. Chem. |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Nohad Gresh, David Perahia |
Multimolecular complexes of the phosphodiester anion with Zn(II) or Mg(II) and water molecules - Preliminary validations of a polarizable potential by ab initio quantum chemistry. |
J. Comput. Chem. |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Sara Tortorella, Emanuele Carosati, Giulia Sorbi, Giovanni Bocci, Simon Cross, Gabriele Cruciani, Loriano Storchi |
Combining machine learning and quantum mechanics yields more chemically aware molecular descriptors for medicinal chemistry applications. |
J. Comput. Chem. |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Toon Verstraelen, William Adams, Leila Pujal, Alireza Tehrani, Braden D. Kelly, Luis Macaya, Fanwang Meng, Michael Richer, Raymundo Hernández-Esparza, Xiaotian Derrick Yang, Matthew Chan, Taewon David Kim, Maarten Cools-Ceuppens, Valerii Chuiko, Esteban Vöhringer-Martinez, Paul W. Ayers, Farnaz Heidar-Zadeh |
IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files. |
J. Comput. Chem. |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Krishnamohan G. Prasanna, Rahul Sunil, Kapil Gupta, Seung-Cheol Lee |
DJMol: An open-source modeling platform for computational chemistry and materials science with a Python interpreter. |
J. Comput. Chem. |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Yashar Najaflou, Kris Bubendorfer |
Forming Dream Teams: A Chemistry-Oriented Approach in Social Networks. |
IEEE Trans. Emerg. Top. Comput. |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Anikó Udvarhelyi, Stephane Rodde, Rainer Wilcken |
ReSCoSS: a flexible quantum chemistry workflow identifying relevant solution conformers of drug-like molecules. |
J. Comput. Aided Mol. Des. |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Michael Edmund Beck, Jacopo Negroni, Svend Matthiesen, Michael Kohnen, Christoph Riplinger |
A binding mode hypothesis for prothioconazole binding to CYP51 derived from first principles quantum chemistry. |
J. Comput. Aided Mol. Des. |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Edwin C. Constable |
Through a Glass Darkly - Some Thoughts on Symmetry and Chemistry. |
Symmetry |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Rifat Battaloglu, Yilmaz Simsek |
On New Formulas of Fibonacci and Lucas Numbers Involving Golden Ratio Associated with Atomic Structure in Chemistry. |
Symmetry |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Ahmed Elshahhat, Berihan R. Elemary |
Analysis for Xgamma Parameters of Life under Type-II Adaptive Progressively Hybrid Censoring with Applications in Engineering and Chemistry. |
Symmetry |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Mi-Song Dupuy, Gero Friesecke |
Inversion Symmetry of Singular Values and a New Orbital Ordering Method in Tensor Train Approximations for Quantum Chemistry. |
SIAM J. Sci. Comput. |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Johnatan Mucelini, Marcos G. Quiles, Ronaldo C. Prati, Juarez L. F. Da Silva |
Correlation-Based Framework for Extraction of Insights from Quantum Chemistry Databases: Applications for Nanoclusters. |
J. Chem. Inf. Model. |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Maria Korshunova, Boris Ginsburg, Alexander Tropsha, Olexandr Isayev |
OpenChem: A Deep Learning Toolkit for Computational Chemistry and Drug Design. |
J. Chem. Inf. Model. |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Mahendra Awale, Jérôme Hert, Laura Guasch, Sereina Riniker, Christian Kramer |
The Playbooks of Medicinal Chemistry Design Moves. |
J. Chem. Inf. Model. |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Luis Cesar de Azevedo, Gabriel A. Pinheiro, Marcos G. Quiles, Juarez L. F. Da Silva, Ronaldo C. Prati |
Systematic Investigation of Error Distribution in Machine Learning Algorithms Applied to the Quantum-Chemistry QM9 Data Set Using the Bias and Variance Decomposition. |
J. Chem. Inf. Model. |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Zoe Cournia, Thereza A. Soares, Habibah A. Wahab, Rommie E. Amaro |
Advancing Women in Chemistry. |
J. Chem. Inf. Model. |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Ziteng Liu, Liqiang Lin, Qingqing Jia, Zheng Cheng, Yanyan Jiang 0001, Yanwen Guo 0001, Jing Ma |
Transferable Multilevel Attention Neural Network for Accurate Prediction of Quantum Chemistry Properties via Multitask Learning. |
J. Chem. Inf. Model. |
2021 |
DBLP DOI BibTeX RDF |
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