Active Learning Assisted MCCI to Target Spin States (English)
- New search for: Seth, Koushik
- Further information on Seth, Koushik:
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https://orcid.org/0000-0002-3255-7458
- New search for: Ghosh, Debashree
- Further information on Ghosh, Debashree:
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https://orcid.org/0000-0003-0726-7878
- New search for: Seth, Koushik
- Further information on Seth, Koushik:
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https://orcid.org/0000-0002-3255-7458
- New search for: Ghosh, Debashree
- Further information on Ghosh, Debashree:
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https://orcid.org/0000-0003-0726-7878
In:
Journal of Chemical Theory
and Computation
;
19
, 2
;
524-531
;
2023
- Article (Journal) / Electronic Resource
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Title:Active Learning Assisted MCCI to Target Spin States
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Additional title:J. Chem. Theory Comput.
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Contributors:Seth, Koushik ( author ) / Ghosh, Debashree ( author )
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Published in:Journal of Chemical Theory and Computation ; 19, 2 ; 524-531
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Publisher:
- New search for: American Chemical Society
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Publication date:2023-01-24
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ISSN:
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Coden:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Source:
Table of contents – Volume 19, Issue 2
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 379
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JCTC: In Pursuit of ExcellenceDe Vivo, Marco et al. | 2023
- 380
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Decoherence and Its Role in Electronically Nonadiabatic DynamicsShu, Yinan / Truhlar, Donald G. et al. | 2023
- 396
-
Treating Polarization Effects in Charged and Polar Bio-Molecules Through Variable Electrostatic ParametersZhu, Qiang / Ge, Yang / Li, Wei / Ma, Jing et al. | 2023
- 412
-
MDexciteR: Enhanced Sampling Molecular Dynamics by Excited Normal Modes or Principal Components Obtained from ExperimentsCosta, Mauricio G. S. / Batista, Paulo R. / Gomes, Antoniel / Bastos, Leonardo S. / Louet, Maxime / Floquet, Nicolas / Bisch, Paulo M. / Perahia, David et al. | 2023
- 426
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Hierarchical Mapping for Efficient Simulation of Strong System-Environment InteractionsXu, Yihe / Liu, Chungen / Ma, Haibo et al. | 2023
- 436
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A Comprehensive Approach to Exciton Delocalization and Energy TransferGiavazzi, D. / Saseendran, S. / Di Maiolo, F. / Painelli, A. et al. | 2023
- 448
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Tracking the Delocalized Proton in Concerted Proton Transfer in Bulk WaterYan, Shengheng / Wang, Binju / Lin, Hai et al. | 2023
- 460
-
Nonadiabatic Wave Packet Dynamics with Ab Initio Cavity-Born-Oppenheimer Potential Energy SurfacesSchnappinger, Thomas / Kowalewski, Markus et al. | 2023
- 472
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ACES: Optimized Alchemically Enhanced SamplingLee, Tai-Sung / Tsai, Hsu-Chun / Ganguly, Abir / York, Darrin M. et al. | 2023
- 488
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Full Implementation, Optimization, and Evaluation of a Range-Separated Local Hybrid Functional with Wide Accuracy for Ground and Excited StatesFürst, Susanne / Haasler, Matthias / Grotjahn, Robin / Kaupp, Martin et al. | 2023
- 503
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Improved Algorithms of Quantum Imaginary Time Evolution for Ground and Excited States of Molecular SystemsTsuchimochi, Takashi / Ryo, Yoohee / Ten-no, Seiichiro L. / Sasasako, Kazuki et al. | 2023
- 514
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Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis SetsLiang, Jiashu / Wang, Zhe / Li, Jie / Wong, Jonathan / Liu, Xiao / Ganoe, Brad / Head-Gordon, Teresa / Head-Gordon, Martin et al. | 2023
- 524
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Active Learning Assisted MCCI to Target Spin StatesSeth, Koushik / Ghosh, Debashree et al. | 2023
- 532
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Understanding Density-Driven Errors for Reaction Barrier HeightsKaplan, Aaron D. / Shahi, Chandra / Bhetwal, Pradeep / Sah, Raj K. / Perdew, John P. et al. | 2023
- 544
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Accurate and Cost-Effective NMR Chemical Shift Predictions for Nucleic Acids Using a Molecules-in-Molecules Fragmentation-Based MethodChandy, Sruthy K. / Raghavachari, Krishnan et al. | 2023
- 562
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Regularized by Physics: Graph Neural Network Parametrized Potentials for the Description of Intermolecular InteractionsThürlemann, Moritz / Böselt, Lennard / Riniker, Sereina et al. | 2023
- 580
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Stability, Speed, and Constraints for Structural Coarse-Graining in VOTCABernhardt, Marvin P. / Hanke, Martin / van der Vegt, Nico F.A. et al. | 2023
- 596
-
Martini 3 Coarse-Grained Model for Second-Generation Unidirectional Molecular Motors and SwitchesVainikka, Petteri / Marrink, Siewert J. et al. | 2023
- 605
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gmak: A Parameter-Space Mapping Strategy for Force-Field CalibrationGonçalves, Yan M. H. / Horta, Bruno A. C. et al. | 2023
- 619
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Accurate Metal–Imidazole InteractionsLi, Zhen / Song, Lin Frank / Sharma, Gaurav / Koca Fındık, Basak / Merz, Kenneth M. et al. | 2023
- 626
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Understanding Charge Dynamics in Dense Electronic Manifolds in Complex EnvironmentsPerrella, Fulvio / Petrone, Alessio / Rega, Nadia et al. | 2023
- 640
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AMBER Free Energy Tools: A New Framework for the Design of Optimized Alchemical Transformation PathwaysTsai, Hsu-Chun / Lee, Tai-Sung / Ganguly, Abir / Giese, Timothy J. / Ebert, Maximilian CCJC / Labute, Paul / Merz, Kenneth M. / York, Darrin M. et al. | 2023
- 659
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Multitask Deep Ensemble Prediction of Molecular Energetics in Solution: From Quantum Mechanics to Experimental PropertiesXia, Song / Zhang, Dongdong / Zhang, Yingkai et al. | 2023
- 669
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Modeling Concentration-dependent Phase Separation Processes Involving Peptides and RNA via Residue-Based Coarse-GrainingValdes-Garcia, Gilberto / Heo, Lim / Lapidus, Lisa J. / Feig, Michael et al. | 2023