Machine-learning approach for constructing control landscape maps of three-dimensional alignment of asymmetric-top molecules (Englisch)
- Neue Suche nach: Namba, Tomotaro
- Neue Suche nach: Yoshida, Masataka
- Neue Suche nach: Ohtsuki, Yukiyoshi
- Neue Suche nach: Namba, Tomotaro
- Neue Suche nach: Yoshida, Masataka
- Neue Suche nach: Ohtsuki, Yukiyoshi
In:
The Journal of Chemical Physics
;
153
, 2
;
6
;
2020
- Aufsatz (Zeitschrift) / Elektronische Ressource
-
Titel:Machine-learning approach for constructing control landscape maps of three-dimensional alignment of asymmetric-top molecules
-
Weitere Titelangaben:Namba, Yoshida, and Ohtsuki
-
Beteiligte:
-
Erschienen in:The Journal of Chemical Physics ; 153, 2 ; 6
-
Verlag:
- Neue Suche nach: AIP Publishing LLC
-
Erscheinungsdatum:14.07.2020
-
Format / Umfang:6 pages
-
ISSN:
-
DOI:
-
Medientyp:Aufsatz (Zeitschrift)
-
Format:Elektronische Ressource
-
Sprache:Englisch
-
Schlagwörter:
-
Datenquelle:
Inhaltsverzeichnis – Band 153, Ausgabe 2
Zeige alle Jahrgänge und Ausgaben
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
-
Exact semi-classical light–matter interaction operator applied to two-photon processes with strong relativistic effectsDelcey, Mickaël G. / Couto, Rafael Carvalho / Sørensen, Lasse Kragh / Fdez. Galván, Ignacio / Guo, Meiyuan / Lindh, Roland / Lundberg, Marcus et al. | 2020
-
A two-step biopolymer nucleation model shows a nonequilibrium critical pointTaylor, Alexander I. P. / Gahan, Lianne D. / Chakrabarti, Buddhapriya / Staniforth, Rosemary A. et al. | 2020
-
Atomic force microscopy: Emerging illuminated and operando techniques for solar fuel researchYu, Weilai / Fu, Harold J. / Mueller, Thomas / Brunschwig, Bruce S. / Lewis, Nathan S. et al. | 2020
-
The bond dissociation energy of VO measured by resonant three-photon ionization spectroscopyMerriles, Dakota M. / Sevy, Andrew / Nielson, Christopher / Morse, Michael D. et al. | 2020
-
Hole–hole Tamm–Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlationBannwarth, Christoph / Yu, Jimmy K. / Hohenstein, Edward G. / Martínez, Todd J. et al. | 2020
-
Systematic errors in diffusion coefficients from long-time molecular dynamics simulations at constant pressurevon Bülow, Sören / Bullerjahn, Jakob Tómas / Hummer, Gerhard et al. | 2020
-
Polarizable charges in a generalized Born reaction potentialPoier, Pier Paolo / Jensen, Frank et al. | 2020
-
Comment on “Modeling of motional EPR spectra using hindered Brownian rotational diffusion and the stochastic Liouville equation” [J. Chem. Phys. 152, 094103 (2020)]Maryasov, Alexander G. / Bowman, Michael K. et al. | 2020
-
Assessing the frontier: Active learning, model accuracy, and multi-objective candidate discovery and optimizationdel Rosario, Zachary / Rupp, Matthias / Kim, Yoolhee / Antono, Erin / Ling, Julia et al. | 2020
-
Plane-wave approach to the exact van der Waals interaction between colloid particlesSpreng, Benjamin / Maia Neto, Paulo A. / Ingold, Gert-Ludwig et al. | 2020
-
Visible-light photocatalysis and charge carrier dynamics of elemental crystalline red phosphorusJing, Lin / Zhu, Ruixue / Ng, Yun Hau / Hu, Zhuofeng / Teoh, Wey Yang / Phillips, David Lee / Yu, Jimmy C. et al. | 2020
-
The CECAM electronic structure library and the modular software development paradigmOliveira, Micael J. T. / Papior, Nick / Pouillon, Yann / Blum, Volker / Artacho, Emilio / Caliste, Damien / Corsetti, Fabiano / de Gironcoli, Stefano / Elena, Alin M. / García, Alberto et al. | 2020
-
Efficient and exact sampling of transition path ensembles on Markovian networksSharpe, Daniel J. / Wales, David J. et al. | 2020
-
Recent developments in the PySCF program packageSun, Qiming / Zhang, Xing / Banerjee, Samragni / Bao, Peng / Barbry, Marc / Blunt, Nick S. / Bogdanov, Nikolay A. / Booth, George H. / Chen, Jia / Cui, Zhi-Hao et al. | 2020
-
Systematic model reduction captures the dynamics of extrinsic noise in biochemical subnetworksBravi, Barbara / Rubin, Katy J. / Sollich, Peter et al. | 2020
-
On-the-fly ab initio semiclassical evaluation of vibronic spectra at finite temperatureBegušić, Tomislav / Vaníček, Jiří et al. | 2020
-
Machine-learning approach for constructing control landscape maps of three-dimensional alignment of asymmetric-top moleculesNamba, Tomotaro / Yoshida, Masataka / Ohtsuki, Yukiyoshi et al. | 2020
-
Evidence for laser-induced homogeneous oriented ice nucleation revealed via pulsed x-ray diffractionNevo, Iftach / Jahn, Sabrina / Kretzschmar, Norman / Levantino, Matteo / Feldman, Yishay / Naftali, Nir / Wulff, Michael / Oron, Dan / Leiserowitz, Leslie et al. | 2020
-
Optimal estimates of self-diffusion coefficients from molecular dynamics simulationsBullerjahn, Jakob Tómas / von Bülow, Sören / Hummer, Gerhard et al. | 2020
-
Surface defect passivation of Ta3N5 photoanode via pyridine grafting for enhanced photoelectrochemical performanceLi, Fan / Jian, Jie / Xu, Youxun / Liu, Wei / Ye, Qian / Feng, Fan / Li, Can / Jia, Lichao / Wang, Hongqiang et al. | 2020
-
Critical behavior of charge-regulated macro-ionsAvni, Yael / Podgornik, Rudolf / Andelman, David et al. | 2020
-
A well-behaved theoretical framework for ReaxFF reactive force fieldsFurman, David / Wales, David J. et al. | 2020
-
Titratable Martini model for constant pH simulationsGrünewald, Fabian / Souza, Paulo C. T. / Abdizadeh, Haleh / Barnoud, Jonathan / de Vries, Alex H. / Marrink, Siewert J. et al. | 2020
-
Predicting molecular dipole moments by combining atomic partial charges and atomic dipolesVeit, Max / Wilkins, David M. / Yang, Yang / DiStasio, Robert A. / Ceriotti, Michele et al. | 2020
-
Reddish GaN:ZnO photoelectrode for improved photoelectrochemical solar water splittingWang, Zhiliang / Huang, Hengming / Monny, Sabiha Akter / Xiao, Mu / Wang, Lianzhou et al. | 2020
-
Measurement and prediction of kinematic viscosity for linear ethersLiesen, Nicholas T. / Palermo, Gabriel A. / Kusaka, Isamu / Egusa, Shunji et al. | 2020
-
Interstitial defects in diamond: A quantum mechanical simulation of their EPR constants and vibrational spectraColasuonno, Fabio / Gentile, Francesco Silvio / Mackrodt, William / Ferrari, Anna Maria / Platonenko, Alexander / Dovesi, Roberto et al. | 2020
-
A look inside the black box: Using graph-theoretical descriptors to interpret a Continuous-Filter Convolutional Neural Network (CF-CNN) trained on the global and local minimum energy structures of neutral water clustersBilbrey, Jenna A. / Heindel, Joseph P. / Schram, Malachi / Bandyopadhyay, Pradipta / Xantheas, Sotiris S. / Choudhury, Sutanay et al. | 2020
-
Modeling the dielectric constants of crystals using machine learningMorita, Kazuki / Davies, Daniel W. / Butler, Keith T. / Walsh, Aron et al. | 2020
-
Distinguishing resonance symmetries with energy-resolved photoion angular distributions from ion-pair formation in O2 following two-photon absorption of a 9.3 eV femtosecond pulseLarsen, Kirk A. / Lucchese, Robert R. / Slaughter, Daniel S. / Weber, Thorsten et al. | 2020