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Tytuł :
Quantum dynamics of the photoinduced charge separation in a symmetric donor-acceptor-donor triad: The role of vibronic couplings, symmetry and temperature.
Autorzy :
Picconi D; Institute of Chemistry, University of Potsdam, Karl-Liebknecht-Str. 24-25, D-14476 Potsdam-Golm, Germany and Institute of Physics and Astronomy, University of Potsdam, Karl-Liebknecht-Str. 24-25, D-14476 Potsdam-Golm, Germany.
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Źródło :
The Journal of chemical physics [J Chem Phys] 2022 May 14; Vol. 156 (18), pp. 184105.
Typ publikacji :
Journal Article
Czasopismo naukowe
Tytuł :
Collision excitation of c-C 3 H A 1 ) by He.
Autorzy :
Mogren Al Mogren M; Faculty of Science, Department of Chemistry, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia.
Ben Abdallah D; Laboratoire de Physique Moléculaire, Ecole Supérieure des Sciences et Techniques de Tunis, 5 Av. Taha Hussein, Tunis 1008, Tunisia.
Dhaif Allah Al Harbi S; Department of Chemistry, College of Science, Imam Mohammad Ibn Saud Islamic University, Riyadh 11623, Saudi Arabia.
Senent ML; Departamento de Química y Física Teóricas, Instituto de Estructura de la Materia, IEM-CSIC, Serrano 121, Unidad Asociada GIFMAN, CSIC-UHU, Madrid 28006, Spain.
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Źródło :
The Journal of chemical physics [J Chem Phys] 2022 May 14; Vol. 156 (18), pp. 184302.
Typ publikacji :
Journal Article
Czasopismo naukowe
Tytuł :
Piecewise interaction picture density matrix quantum Monte Carlo.
Autorzy :
Van Benschoten WZ; Department of Chemistry, University of Iowa, Iowa City, Iowa 52242, USA.
Shepherd JJ; Department of Chemistry, University of Iowa, Iowa City, Iowa 52242, USA.
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Źródło :
The Journal of chemical physics [J Chem Phys] 2022 May 14; Vol. 156 (18), pp. 184107.
Typ publikacji :
Journal Article
Czasopismo naukowe
Tytuł :
Describing the photo-isomerization of a retinal chromophore model with coupled and quantum trajectories.
Autorzy :
Talotta F; Université Paris-Saclay, CNRS, Institut de Chimie Physique UMR8000, 91405 Orsay, France.
Lauvergnat D; Université Paris-Saclay, CNRS, Institut de Chimie Physique UMR8000, 91405 Orsay, France.
Agostini F; Université Paris-Saclay, CNRS, Institut de Chimie Physique UMR8000, 91405 Orsay, France.
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Źródło :
The Journal of chemical physics [J Chem Phys] 2022 May 14; Vol. 156 (18), pp. 184104.
Typ publikacji :
Journal Article
Czasopismo naukowe
Tytuł :
Organic photoredox catalysts for CO 2 reduction: Driving discovery with genetic algorithms.
Autorzy :
Kron KJ; Mork Family Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089, USA.
Rodriguez-Katakura A; Mork Family Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089, USA.
Regu P; Mork Family Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089, USA.
Reed MN; Mork Family Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089, USA.
Elhessen R; Mork Family Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089, USA.
Mallikarjun Sharada S; Mork Family Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089, USA.
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Źródło :
The Journal of chemical physics [J Chem Phys] 2022 May 14; Vol. 156 (18), pp. 184109.
Typ publikacji :
Journal Article
Czasopismo naukowe
Tytuł :
The rheology of confined colloidal hard disks.
Autorzy :
Williams I; Department of Physics, University of Surrey, Guildford GU2 7XH, United Kingdom.
Oğuz EC; School of Mechanical Engineering, Tel Aviv University, Tel Aviv 6997801, Israel.
Löwen H; Institut für Theoretische Physik II, Heinrich-Heine-Universität, D-40225 Düsseldorf, Germany.
Poon WCK; SUPA and School of Physics and Astronomy, The University of Edinburgh, Peter Guthrie Tait Road, Edinburgh EH9 3FD, United Kingdom.
Royall CP; Gulliver UMR CNRS 7083, ESPCI Paris, Université PSL, 75005 Paris, France.
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Źródło :
The Journal of chemical physics [J Chem Phys] 2022 May 14; Vol. 156 (18), pp. 184902.
Typ publikacji :
Journal Article
Czasopismo naukowe
Tytuł :
Slip and stress from low shear rate nonequilibrium molecular dynamics: The transient-time correlation function technique.
Autorzy :
Maffioli L; Department of Mathematics, School of Science, Computing and Engineering Technologies, Swinburne University of Technology, P.O. Box 218, Hawthorn, Victoria 3122, Australia.
Smith ER; Mechanical and Aerospace Engineering, Brunel University London, Kingston Lane, Uxbridge UB8 3PH, United Kingdom.
Ewen JP; Department of Mechanical Engineering, Imperial College London, South Kensington Campus, Exhibition Road, London SW7 2AZ, United Kingdom.
Daivis PJ; School of Science, RMIT University, GPO Box 2476, Victoria 3001, Australia.
Dini D; Department of Mechanical Engineering, Imperial College London, South Kensington Campus, Exhibition Road, London SW7 2AZ, United Kingdom.
Todd BD; Department of Mathematics, School of Science, Computing and Engineering Technologies, Swinburne University of Technology, P.O. Box 218, Hawthorn, Victoria 3122, Australia.
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Źródło :
The Journal of chemical physics [J Chem Phys] 2022 May 14; Vol. 156 (18), pp. 184111.
Typ publikacji :
Journal Article
Czasopismo naukowe
Tytuł :
Vibronic resonance along effective modes mediates selective energy transfer in excitonically coupled aggregates.
Autorzy :
Patra S; Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore, Karnataka 560012, India.
Tiwari V; Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore, Karnataka 560012, India.
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Źródło :
The Journal of chemical physics [J Chem Phys] 2022 May 14; Vol. 156 (18), pp. 184115.
Typ publikacji :
Journal Article
Czasopismo naukowe
Tytuł :
Sample size dependence of tagged molecule dynamics in steady-state networks with bimolecular reactions: Cycle times of a light-driven pump.
Autorzy :
Asnicar D; Department of Chemical Sciences, University of Padova, via Marzolo 1, I-35131 Padova, Italy.
Penocchio E; Department of Physics and Materials Science, University of Luxembourg, Avenue de la Faïencerie, Luxembourg City L-1511, G.D. Luxembourg.
Frezzato D; Department of Chemical Sciences, University of Padova, via Marzolo 1, I-35131 Padova, Italy.
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Źródło :
The Journal of chemical physics [J Chem Phys] 2022 May 14; Vol. 156 (18), pp. 184116.
Typ publikacji :
Journal Article
Czasopismo naukowe
Tytuł :
Entropic surface segregation from athermal polymer blends: Polymer flexibility vs bulkiness.
Autorzy :
Matsen MW; Department of Chemical Engineering, Department of Physics & Astronomy, and Waterloo Institute for Nanotechnology, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada.
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Źródło :
The Journal of chemical physics [J Chem Phys] 2022 May 14; Vol. 156 (18), pp. 184901.
Typ publikacji :
Journal Article
Czasopismo naukowe
Tytuł :
The factorization ansatz for non-local approximations to the exchange-correlation hole.
Autorzy :
Cuierrier E; Département de Chimie, Université de Montréal, C.P. 6128 Succursale A, Montréal, Québec H3C 3J7, Canada.
Roy PO; Département de Chimie, Université de Montréal, C.P. 6128 Succursale A, Montréal, Québec H3C 3J7, Canada.
Ernzerhof M; Département de Chimie, Université de Montréal, C.P. 6128 Succursale A, Montréal, Québec H3C 3J7, Canada.
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Źródło :
The Journal of chemical physics [J Chem Phys] 2022 May 14; Vol. 156 (18), pp. 184110.
Typ publikacji :
Journal Article
Czasopismo naukowe
Tytuł :
Fluorographene with impurities as a biomimetic light-harvesting medium.
Autorzy :
Sláma V; Faculty of Mathematics and Physics, Charles University, Ke Karlovu 5, 121 16 Prague 2, Czech Republic.
Rajabi S; Faculty of Mathematics and Physics, Charles University, Ke Karlovu 5, 121 16 Prague 2, Czech Republic.
Mančal T; Faculty of Mathematics and Physics, Charles University, Ke Karlovu 5, 121 16 Prague 2, Czech Republic.
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Źródło :
The Journal of chemical physics [J Chem Phys] 2022 May 14; Vol. 156 (18), pp. 185102.
Typ publikacji :
Journal Article
Czasopismo naukowe
Tytuł :
A neural network-assisted open boundary molecular dynamics simulation method.
Autorzy :
Floyd JE; Department of Mechanical Engineering and Applied Mechanics, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA.
Lukes JR; Department of Mechanical Engineering and Applied Mechanics, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA.
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Źródło :
The Journal of chemical physics [J Chem Phys] 2022 May 14; Vol. 156 (18), pp. 184114.
Typ publikacji :
Journal Article
Czasopismo naukowe
Tytuł :
Computer simulation investigation of the adsorption of acetamide on low density amorphous ice. An astrochemical perspective.
Autorzy :
Balbisi M; Institute of Chemistry, Eötvös Loránd University, Pázmány P. stny. 1/A, H-1117 Budapest, Hungary.
Horváth RA; Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, Budafoki út 8, H-1111 Budapest, Hungary.
Szőri M; Institute of Chemistry, University of Miskolc, Egyetemváros A/2, H-3515 Miskolc, Hungary.
Jedlovszky P; Department of Chemistry, Eszterházy Károly University, Leányka u. 6, H-3300 Eger, Hungary.
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Źródło :
The Journal of chemical physics [J Chem Phys] 2022 May 14; Vol. 156 (18), pp. 184703.
Typ publikacji :
Journal Article
Czasopismo naukowe
Tytuł :
Fully periodic, computationally efficient constant potential molecular dynamics simulations of ionic liquid supercapacitors.
Autorzy :
Tee SR; Australian Institute of Bioengineering and Nanotechnology, The University of Queensland, Brisbane, QLD 4072, Australia.
Searles DJ; Australian Institute of Bioengineering and Nanotechnology, The University of Queensland, Brisbane, QLD 4072, Australia.
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Źródło :
The Journal of chemical physics [J Chem Phys] 2022 May 14; Vol. 156 (18), pp. 184101.
Typ publikacji :
Journal Article
Czasopismo naukowe
Tytuł :
Spin-phonon coupling in ferrimagnet spinel CoMn 2 O 4 .
Autorzy :
Poojitha B; Department of Physics, Indian Institute of Science Education and Research, Bhopal 462066, India.
Shaji A; Department of Physics, Indian Institute of Science Education and Research, Bhopal 462066, India.
Badola S; Department of Physics, Indian Institute of Science Education and Research, Bhopal 462066, India.
Saha S; Department of Physics, Indian Institute of Science Education and Research, Bhopal 462066, India.
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Źródło :
The Journal of chemical physics [J Chem Phys] 2022 May 14; Vol. 156 (18), pp. 184701.
Typ publikacji :
Journal Article
Czasopismo naukowe
Tytuł :
Inverse molecular design from first principles: Tailoring organic chromophore spectra for optoelectronic applications.
Autorzy :
Green JD; Department of Chemistry, University College London, Christopher Ingold Building, London WC1H 0AJ, United Kingdom.
Fuemmeler EG; Baker Laboratory, Cornell University, 259 East Avenue, Ithaca, New York 14853, USA.
Hele TJH; Department of Chemistry, University College London, Christopher Ingold Building, London WC1H 0AJ, United Kingdom.
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Źródło :
The Journal of chemical physics [J Chem Phys] 2022 May 14; Vol. 156 (18), pp. 180901.
Typ publikacji :
Journal Article
Czasopismo naukowe
Tytuł :
Transfer learning using attentions across atomic systems with graph neural networks (TAAG).
Autorzy :
Kolluru A; Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA.
Shoghi N; Meta AI Research, Menlo Park, California 94025, USA.
Shuaibi M; Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA.
Goyal S; Meta AI Research, Menlo Park, California 94025, USA.
Das A; Meta AI Research, Menlo Park, California 94025, USA.
Zitnick CL; Meta AI Research, Menlo Park, California 94025, USA.
Ulissi Z; Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA.
Pokaż więcej
Źródło :
The Journal of chemical physics [J Chem Phys] 2022 May 14; Vol. 156 (18), pp. 184702.
Typ publikacji :
Journal Article
Czasopismo naukowe
Tytuł :
A matrix completion algorithm for efficient calculation of quantum and variational effects in chemical reactions.
Autorzy :
Bac S; Mork Family Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089, USA.
Quiton SJ; Mork Family Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089, USA.
Kron KJ; Mork Family Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089, USA.
Chae J; Ming Hsieh Department of Electrical and Computer Engineering, University of Southern California, Los Angeles, California 90089, USA.
Mitra U; Ming Hsieh Department of Electrical and Computer Engineering, University of Southern California, Los Angeles, California 90089, USA.
Mallikarjun Sharada S; Mork Family Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089, USA.
Pokaż więcej
Źródło :
The Journal of chemical physics [J Chem Phys] 2022 May 14; Vol. 156 (18), pp. 184119.
Typ publikacji :
Journal Article
Czasopismo naukowe

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