Theoretical Chemistry literature database

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Observation of self-bound droplets of ultracold dipolar molecules
Siwei Zhang, Weijun Yuan, Niccolò Bigagli, Haneul Kwak, Tijs Karman, Ian Stevenson, and Sebastian Will
Nature, 651, 601–606 (2026) [doi] [pdf]
Density dependence of measured line intensities for O₂ transitions
Ha Tran, Joseph T. Hodges, Erin M. Adkins, Eisen C. Gross, Joscha Klemm, Hélène Fleurbaey, Alain Campargue, and Didier Mondelain
J. Chem. Phys., 164, 014305 (2026) [doi] [pdf] ©
Production and Detection of m_j-resolved Samples of ND₃
Pierre Sustar, Christopher Sparling, Irene de Vries, Robin Verwegen, Gerrit C. Groenenboom, and Sebastiaan van de Meerakker
Mol. Phys., 0, e2610003 (2026) [doi] [pdf]
High-resolution ro-vibrational and rotational spectroscopy of the open-shell, linear CCH⁺ (³Π) ion
Kim Steenbakkers, Weslley G. D. P. Silva, Oskar Asvany, Gerrit C. Groenenboom, Pavol Jusko, Britta Redlich, Sandra Brünken, and Stephan Schlemmer
J. Phys. Chem. A, 130, 3163 (2026) [doi] [arXiv:2605.00564] [pdf] [part II] [Supplement]
Experimental proof of strong Π-Σ mixing in the Renner-Teller and Psudo-Jahn-Teller affected CCH⁺ (³Π) ion
Kim Steenbakkers, Bryan P. Changala, Weslley G. D. P. Silva, John F. Stanton, Filippo Lipparini, Jürgen Gauss, Oskar Asvany, Gerrit C. Groenenboom, Britta Redlich, Stephan Schlemmer, and Sandra Brünken
J. Phys. Chem. Lett., 17, 4732 (2026) [doi] [arXiv:2604.09203] [pdf] [Supplement]
The partition-of-unity quantum (PUQ) method for wavepacket dynamics
Drew A. McCormack
J. Chem. Phys., 164, 164102 (2026) [doi]
Superextensive electrical power from a quantum battery
Kieran Hymas, Jack B. Muir, Daniel Tibben, Joel van Embden, Tadahiko Hirai, Christopher J. Dunn, Daniel E. Gómez, James A. Hutchison, Trevor A. Smith, and James Q. Quach
Light: Science &; Applications, 15, 168 (2026) [doi] [pdf]
The ro-vibrational spectroscopy of H₂NCO (2A′) and HNCOH and the peculiar case of their isomers cis- and trans-HNCHO
Vincent J. Esposito, Ryan C. Fortenberry, Natalia Inostroza, Paola Caselli, and Valerio Lattanzi
J. Chem. Phys., 164, 014302 (2026) [doi] [https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0288564/20854605/014302₁₅.0288564.pdf] [pdf] ©
Precision microwave spectroscopy in a Ku-band waveguide: The case study of the 12.2 GHz line of methanol
Simon Collignon, Brian Hays, Dimitri Lederer, and Clément Lauzin
J. Quant. Spectrosc. Radiat. Transfer, 353, 109840 (2026) [doi]
Molecular high-harmonic generation under the influence of a significant dipole moment
Xi Chu
Phys. Rev. A, 113, 023101 (2026) [doi] [pdf]
Theoretical investigation of vibrational energy transfer of water at the gas/liquid interface around 3400 cm⁻¹
Ren-Hui Zheng and Wen-Mei Wei
J. Chem. Phys., 162, 184101 (2025) [doi] [pdf] ©
Automated wide-line nuclear quadrupole resonance of mixed-cation lead-halide perovskites
J. W. Wolffs, J. S. Gómez, G. E. Janssen, G. A. de Wijs, and A. P. M. Kentgens
Magnetic Resonance, 6, 143 (2025) [doi] [https://mr.copernicus.org/articles/6/143/2025/]
The energy dependence of the rotational relaxation process in the collision between excited state H₂ X¹Σ_g⁺(v = 1, J = 9, 11) and CO
Kai Wang, Zhong Liu, Shuying Wang, and Xinru Li
European Phys. J. D, 79, 125 (2025) [doi] [pdf]
Hyperfine van der Waals repulsion between open-shell polar molecules
Etienne F. Walraven and Tijs Karman
Phys. Rev. A, 112, 032810 (2025) [doi] [pdf]
New experimental measurements of the collision induced absorptions of H₂-H₂ and H₂-He in the 3600-5500 cm⁻¹ spectral range from 120 to 500 K
Francesca Vitali, Stefania Stefani, Giuseppe Piccioni, Marcel Snels, Davide Grassi, David Biondi, and Angelo Boccaccini
J. Quant. Spectrosc. Radiat. Transfer, 330, 109255 (2025) [doi] [pdf]
Phosphorus Oxidation Controls Epitaxial Shell Growth in InP/ZnSe Quantum Dots
Reinout F. Ubbink, Tom Speelman, Daniel Arenas Esteban, Mourijn van Leeuwen, Maarten Stam, Sara Bals, Gilles A. De Wijs, Ernst R. H. van Eck, and Arjan J. Houtepen
ACS Nano, 19, 1150 (2025) [doi] [arXiv:https://doi.org/10.1021/acsnano.4c13110] [https://doi.org/10.1021/acsnano.4c13110]
Contraction of the world's storm-cloud zones the primary contributor to the 21st century increase in the earth's sunlight absorption
George Tselioudis, Jasmine Remillard, Christian Jakob, and William B. Rossow
Geophys. Res. Lett., 52, e2025GL114882 (2025) [doi] [https://agupubs.onlinelibrary.wiley.com/doi/abs/10.1029/2025GL114882]
Model-free photon analysis of diffusion-based single-molecule FRET experiments
Ivan Terterov, Daniel Nettels, Tanya Lastiza-Male, Kim Bartels, Christian Löw, Renee Vancraenenbroeck, Itay Carmel, Gabriel Rosenblum, and Hagen Hofmann
Nature Commun., 16, 5537 (2025) [doi]
Ab initio study on the dynamics and spectroscopy of collective rovibrational polaritons
Tamás Szidarovszky
J. Chem. Phys., 162, (2025) [doi]
NMR chemical shielding for solid-state systems using spin–orbit coupled ZORA GIPAW
T. Speelman, M.-T. Huebsch, R. W. A. Havenith, M. Marsman, and G. A. de Wijs
J. Chem. Phys., 163, 104115 (2025) [doi] [arXiv:https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0278794/20695564/104115_1_5.0278794.pdf] [https://doi.org/10.1063/5.0278794]
Rotational excitation of vinyl cyanide by collisions with helium atoms at a low temperature
Karina Sogomonyan, Malek Ben Khalifa, and Jérôme Loreau
ACS Earth Space Chem., 9, 394–402 (2025) [doi] [pdf]
IR-Induced CO photodesorption from pure CO ice and CO on amorphous solid water
Laura Slumstrup, John D. Thrower, Johanna G. M. Schrauwen, Thanja Lamberts, Emily R. Ingman, Domantas Laurinavicius, Jessalyn DeVine, Jeroen Terwisscha van Scheltinga, Julia C. Santos, Jennifer A. Noble, Gabi Wenzel, Martin R. S. McCoustra, Wendy A. Brown, Harold Linnartz, Liv Hornekær, Herma M. Cuppen, Britta Redlich, and Sergio Ioppolo
ACS Earth Space Chem., 9, 1607–1621 (2025) [doi] [pdf]
IR-Induced CO Photodesorption from Pure CO Ice and CO on Amorphous Solid Water
L. Slumstrup, J. D. Thrower, J. G. M. Schrauwen, T. Lamberts, E. R. Ingman, D. Laurinavicius, J. Devine, J. Terwisscha van scheltinga, J. C. Santos, J. A. Noble, G. Wenzel, M. R. S. McCoustra, W. A. Brown, H. Linnartz, L. Hornekaer, H. M. Cuppen, B. Redlich, and S. Ioppolo
ACS Earth Space Chem., , (2025) [doi]
Infrared Irradiation of H₂O:CO₂ Ice: A Combined Experimental and Computational Study of the Dissipation of CO₂ Vibrational Excitations
J. G. M. Schrauwen, T. M. Dijkhuis, S. Ioppolo, D. R. Galimberti, B. Redlich, and H. M. Cuppen
ACS Earth Space Chem., , (2025) [doi]
Infrared Irradiation of H2O:CO2 Ice: A Combined Experimental and Computational Study of the Dissipation of CO2 Vibrational Excitations
Johanna G. M. Schrauwen, Tobias M. Dijkhuis, Sergio Ioppolo, Daria R. Galimberti, Britta Redlich, and Herma M. Cuppen
ACS Earth and Space Chemistry, 9, 1580 (2025) [doi]
Studying Pure chCH4 and the Interaction of chCH4 and chH2O in Interstellar Ice Analogues with On-Resonance Infrared Irradiation
J. G. M. Schrauwen, H. M. Cuppen, S. Ioppolo, and B. Redlich
J. Phys. Chem. A, 129, 6883 (2025) [doi]
Equivariant machine learning of electric field gradients—Predicting the quadrupolar coupling constant in the MAPbI3 phase transition
Bernhard Schmiedmayer, Jop W. Wolffs, Gilles A. de Wijs, Arno P. M. Kentgens, Jonathan Lahnsteiner, and Georg Kresse
The Journal of Chemical Physics, 163, 214110 (2025) [doi] [arXiv:https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0301056/20818798/214110_1_5.0301056.pdf] [https://doi.org/10.1063/5.0301056]
Computing excited states of molecules using normalizing flows
Yahya Saleh, Alvaro Fernández Corral, Emil Vogt, Armin Iske, Jochen Küpper, and Andrey Yachmenev
J. Chem. Theor. Comput., 21, 5221–5229 (2025) [doi] [arXiv:2308.16468] [pdf]
Long-lived entanglement of molecules in magic-wavelength optical tweezers
Daniel K. Ruttley, Tom R. Hepworth, Alexander Guttridge, and Simon L. Cornish
Nature, 637, 827–832 (2025) [doi] [pdf]
Solving the Lindblad equation with methods from computational fluid dynamics
Jan Rais, Adrian Koenigstein, Niklas Zorbach, and Carsten Greiner
Phys. Rev. E, 111, 055308 (2025) [doi] [pdf]
State-to-state scattering of highly vibrationally excited NO with argon at collision energies over 1 ev
Chatura Perera, Ethan Ross, Yang Liu, Hua Guo, and Arthur G. Suits
Phys. Chem. Chem. Phys., 27, 1968–1977 (2025) [doi] [pdf]
Poly(N-acyliminophosphoranes): main chain functionalized poly(ylides) with pH-dependent degradation
Kevin Neumann, Dulce M. Sánchez-Cerrillo, and Daria R. Galimberti
Chem. Commun., , (2025) [doi]
pyVPT2: interoperable software for anharmonic vibrational frequency calculations
Philip M. Nelson and C. David Sherrill
J. Chem. Phys., 162, (2025) [doi]
Accurate machine learning of rate coefficients for state-to-state transitions in molecular collisions
Darin E. Mihalik, R. Wang, B. H. Yang, P. C. Stancil, T. J. Price, R. C. Forrey, N. Balakrishnan, and R. V. Krems
J. Chem. Phys., 162, 024116 (2025) [doi] [https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0242182/20346193/024116_1_5.0242182.pdf] [pdf] ©
QuantumToolbox.jl: An efficient Julia framework for simulating open quantum systems
Alberto Mercurio, Yi-Te Huang, Li-Xun Cai, Yueh-Nan Chen, Vincenzo Savona, and Franco Nori
arXiv preprint arXiv:2504.21440, , (2025) [doi] [arXiv:2504.21440]
Molecular mobility of extraterrestrial ices: surface diffusion in astrochemistry and planetary science
N. F. W. Ligterink, C. Walsh, H. M. Cuppen, M. N. Drozdovskaya, A. Ahmad, D. M. Benoit, J. T. Carder, A. Das, J. K. Diaz-berrios, F. Dulieu, J. Heyl, A. Jardine, T. Lamberts, N. M. Mikkelsen, and M. Tsuge
Phys. Chem. Chem. Phys., 27, 19630 (2025) [doi]
Measuring the quantum state of photoelectrons
Hugo Laurell, Sizuo Luo, Robin Weissenbilder, Mattias Ammitzböll, Shahnawaz Ahmed, Hugo Söderberg, C. Leon. M. Petersson, Vénus Poulain, Chen Guo, Christoph Dittel, Daniel Finkelstein-Shapiro, Richard J. Squibb, Raimund Feifel, Mathieu Gisselbrecht, Cord L. Arnold, Andreas Buchleitner, Eva Lindroth, Anton Frisk Kockum, Anne L’Huillier, and David Busto
Nature Photonics, 19, 352–357 (2025) [doi]
Dipolar Droplets of Strongly Interacting Molecules
Tim Langen, Jordi Boronat, Juan Sánchez-Baena, Raúl Bombin, Tijs Karman, and Ferran Mazzanti
Phys. Rev. Lett., 134, 053001 (2025) [doi] [pdf]
Assignment of IR spectra of ethanol at Brønsted sites of H-ZSM-5 to monomer adsorption using a Fermi resonance model
Dipanshu Kumar, Joachim Sauer, Alessia Airi, Silvia Bordiga, and Daria Ruth Galimberti
Phys. Chem. Chem. Phys., 27, 550 (2025) [doi]
Imaging resonances in low-energy ND₃-H₂ collisions
Stach Kuijpers, David. H. Parker, Jerome Loreau, Ad van der Avoird, and Sebastiaan Y. T. van de Meerakker
Nature Commun., 16, 7181 (2025) [doi]
Broadband vibrational spectroscopy of protonated and radical cationic forms of interstellar formamide, [HCONH₂]H⁺ and [HCONH₂]⁺
Hunarpreet Kaur, Sara Petrić, Marius Gerlach, Britta Redlich, and Sandra Brünken
J. Phys. Chem. A, 0, 0 (2025) [doi]
Double Microwave Shielding
Tijs Karman, Niccol`o Bigagli, Weijun Yuan, Siwei Zhang, Ian Stevenson, and Sebastian Will
PRX Quantum, 6, 020358 (2025) [doi] [pdf]
Modelling methanol and hydride formation in the JWST Ice Age era
I. Jiménez-serra, A. Megias, J. Salaris, H. Cuppen, A. Taillard, M. Jin, V. Wakelam, A. I. Vasyunin, P. Caselli, Y. J. Pendleton, E. Dartois, J. A. Noble, S. Viti, K. Borshcheva, R. T. Garrod, T. Lamberts, H. Fraser, G. Melnick, M. Mcclure, W. Rocha, M. N. Drozdovskaya, and D. C. Lis
Astron. Astrophys., 695, A247 (2025) [doi]
Global warming has accelerated: are the united nations and the public Well-Informed?
James E. Hansen, Pushker Kharecha, Makiko Sato, George Tselioudis, Joseph Kelly, Susanne E. Bauer, Reto Ruedy, Eunbi Jeong, Qinjian Jin, Eric Rignot, Isabella Velicogna, Mark R. Schoeberl, Karina von Schuckmann, Joshua Amponsem, Junji Cao, Anton Keskinen, Jing Li, and Anni Pokela
Environment: Science Policy for Sustainable Development, 67, 6–44 (2025) [doi] [pdf]
Complex spin structure and magnetic phase transition of Mn_3ensuremath-xFe_xSn alloys
W. Hanggai, O. Hamutu, G. A. de Wijs, I. Dugulan, N. H. van Dijk, and E. Brück
Phys. Rev. B, 112, 014407 (2025) [doi] [https://link.aps.org/doi/10.1103/pvjm-jvsr]
The fluctuation–dissipation relations: growth, diffusion, and beyond
Márcio Sampaio Gomes-Filho, Luciano Calheiros Lapas, Ewa Gudowska-Nowak, and Fernando Albuquerque Oliveira
Phys. Reports, 1141, 1–43 (2025) [doi] [pdf]
Recent global temperature surge intensified by record-low planetary albedo
Helge F. Goessling, Thomas Rackow, and Thomas Jung
Science, 387, 68 (2025) [doi] [https://www.science.org/doi/abs/10.1126/science.adq7280]
Universality in the microwave shielding of ultracold polar molecules
Joy Dutta, Bijit Mukherjee, and Jeremy M. Hutson
Phys. Rev. Res., 7, 023164 (2025) [doi] [https://link.aps.org/doi/10.1103/PhysRevResearch.7.023164]
Gas-phase, conformer-specific infrared spectra of 3-chlorophenol and 3-fluorophenol
Olga A. Duda, Alexander K. Lemmens, Gerrit C. Groenenboom, Daniel A. Horke, and Joost M. Bakker
Phys. Chem. Chem. Phys., 27, 7565 (2025) [doi] [pdf] [part II] [Supplement]
Influence of the computational methods in the conformational assignment of experimental infrared spectra
Roel Van de Ven, Herma M. Cuppen, and Daria R. Galimberti
Vibrational Spectroscopy, 141, 103863 (2025) [doi]
Molecular dynamics simulations of liquid nitrogen monoxide
Cillian Cockrell, Kostya Trachenko, Thomas F. Headen, Alan K. Soper, Panagiotis Hadjidoukas, Georgia Katsidima, and Sarantos Marinakis
J. Mol. Liquids, 437, 128434 (2025) [doi] [https://www.sciencedirect.com/science/article/pii/S0167732225016113] [pdf]
Observation of a halo trimer in an ultracold Bose-Fermi mixture
Alexander Y. Chuang, Huan Q. Bui, Arthur Christianen, Yiming Zhang, Yiqi Ni, Denise Ahmed-Braun, Carsten Robens, and Martin Zwierlein
Phys. Rev. X, 15, 021098 (2025) [doi] [pdf]
The molecular symmetry group; a personal view of the history of its development
P. R. Bunker
Natural Sciences, 5, e20240036 (2025) [doi] [pdf]
A strict and internally consistent diabatic representation for coupled N-state diatomics: a hybrid asymptotic-property-based diabatization method
R. P. Brady
J. Chem. Phys., 162, 174105 (2025) [doi] [pdf] ©
A journey with THeSeuSS: automated python tool for modeling IR and raman vibrational spectra of molecules and solids
Ariadni Boziki, Frédéric Ngono Mebenga, Philippe Fernandes, and Alexandre Tkatchenko
WIREs Comput. Mol. Science, 15, e70033 (2025) [doi] [pdf]
Water-Soluble Sulfur-Ylide-Functionalized Polyacrylamides for Antibacterial Surface Applications
Bela B. Berking, Dimitrios Karagrigoriou, Daria R. Galimberti, Bai H. E. Zhang, Daniela A. Wilson, and Kevin Neumann
Langmuir, 41, 8627 (2025) [doi]
Terahertz-field-driven magnon upconversion in an antiferromagnet
Z. Zhang, F. Y. Gao, Y. Chien, Z. Liu, J. B. Curtis, E. R. Sung, X. Ma, W. Ren, S. Cao, P. Narang, A. Von hoegen, E. Baldini, and K. A. Nelson
Nature Phys., , (2024) [doi]
Inelastic Triatom-Atom quantum Close-Coupling dynamics in full dimensionality: all rovibrational mode quenching of water due to the h impact on a Six-Dimensional potential energy surface
Benhui Yang, Chen Qu, J. M. Bowman, Dongzheng Yang, Hua Guo, N. Balakrishnan, R. C. Forrey, and P. C. Stancil
J. Phys. Chem. Lett., 15, 11312–11319 (2024) [doi] [pdf]
Kylin-V: An open-source package calculating the dynamic and spectroscopic properties of large systems
Yihe Xu, Chungen Liu, and Haibo Ma
J. Chem. Phys., 161, 052501 (2024) [doi]
Visualization of the Charging of Water Droplets Sprayed into Air
Y. Xia, J. Xu, J. Li, B. Chen, Y. Dai, and R. N. Zare
J. Phys. Chem. A, 128, 5684 (2024) [doi]
The effective relativistic coupling by asymptotic representation approach for molecules with multiple relativistic atoms
Nicole Weike and Wolfgang Eisfeld
J. Chem. Phys., 160, 064104 (2024) [doi] [pdf] ©
A two-step quadrature-based variational calculation of ro- vibrational levels and wavefunctions of CO₂ using a bisector-x molecule- fixed frame
Xiao-Gang Wang and Tucker Carrington
Phys. Chem. Chem. Phys., 26, 15181–15191 (2024) [doi] [pdf]
Prospects for thermalization of microwave-shielded ultracold molecules
Reuben R. W. Wang and John L. Bohn
Phys. Rev. Res., 6, L022033 (2024) [doi]
Scheme for Deterministic Loading of Laser-Cooled Molecules into Optical Tweezers
Etienne F. Walraven, Michael R. Tarbutt, and Tijs Karman
Phys. Rev. Lett., 132, 183401 (2024) [doi] [pdf]
Rotational-state dependence of interactions between polar molecules
Etienne F. Walraven and Tijs Karman
Phys. Rev. A, 109, 043310 (2024) [doi] [pdf]
Digging into the friction reduction mechanism of organic friction modifiers on steel surfaces: Chains packing vs. molecule–metal interactions
N. S. Villa, L. Bonoldi, G. Assanelli, M. Notari, A. Lucotti, M. Tommasini, H. M. Cuppen, and D. R. Galimberti
Trib. Int., 195, 109649 (2024) [doi]
Digging into the friction reduction mechanism of organic friction modifiers on steel surfaces: Chains packing vs. molecule-metal interactions
Nicolo S. Villa, Luicia Bonoldii, Giulio Assanelli, Marcello Notari, Andrea Lucotti, Matteo Tommasini, Herma M. Cuppen, and Daria R. Galimberti
Tribology International, , 109649 (2024) [doi]
Physics-based early warning signal shows that AMOC is on tipping course
René M. van Westen, Michael Kliphuis, and Henk A. Dijkstra
Science Advances, 10, eadk1189 (2024) [doi] [https://www.science.org/doi/abs/10.1126/sciadv.adk1189]
Atomic force microscopy observation of surface morphologies and measurements of local contact potential differences of amorphous solid water samples deposited at 15 and 100 K
T. Tomaru, H. Hidaka, A. Kouchi, and N. Watanabe
Phys. Chem. Chem. Phys., 26, 15232 (2024) [doi]
Gas-Phase infrared action spectroscopy of CH₂Cl⁺ and CH₃ClH⁺: likely protagonists in chlorine astrochemistry
Sven Thorwirth, Kim Steenbakkers, Timon Danowski, Philipp C. Schmid, Luis Bonah, Oskar Asvany, Sandra Brünken, and Stephan Schlemmer
Molecules, 29, 665 (2024) [doi] [pdf]
Unravelling quantum dynamics using flow equations
S. J. Thomson and J. Eisert
Nature Phys., 20, 1401–1406 (2024) [doi] [pdf]
Variational vibrational states of methanol (12D)
Ayaki Sunaga, Gustavo Avila, and Edit Mátyus
J. Chem. Theor. Comput., , (2024) [doi]
Three-Body Recombination of Ultracold Microwave-Shielded Polar Molecules
Ian Stevenson, Shayamal Singh, Ahmed Elkamshishy, Niccoló Bigagli, Weijun Yuan, Siwei Zhang, Chris H. Greene, and Sebastian Will
Phys. Rev. Lett., 133, 263402 (2024) [doi] [https://link.aps.org/doi/10.1103/PhysRevLett.133.263402]
Leak-out spectroscopy as alternative method to rare-gas tagging for Renner-Teller perturbed HCCH⁺ and DCCD⁺ ions
Kim Steenbakkers, Tom van Boxtel, Gerrit C. Groenenboom, Oskar Asvany, Britta Redlich, Stephan Schlemmer, and Sandra Brünken
Phys. Chem. Chem. Phys., 26, 2692 (2024) [doi] [pdf] [Supplement]
The effect of dilution on the energy dissipation in water interstellar ice analogues
J. G. M. Schrauwen, H. M. Cuppen, S. Ioppolo, and B. Redlich
Astron. Astrophys., 691, A209 (2024) [doi]
Saddle point search algorithms for variational density functional calculations of excited electronic states with Self-Interaction correction
Yorick Leonard Adrian Schmerwitz, Núria Urgell Ollé, Gianluca Levi, and Hannes Jónsson
in: Proceedings of the Platform for Advanced Scientific Computing ConferencePASC ’24, 1–11 (2024) [doi] [pdf]
Detection of the elusive dangling OH ice features at 2.7 μm in Chamaeleon I with JWST NIRCam
J. A. Noble, H. J. Fraser, Z. L. Smith, E. Dartois, A. C. A. Boogert, H. M. Cuppen, H. J. Dickinson, F. Dulieu, E. Egami, J. Erkal, B. M. Giuliano, B. Husquinet, T. Lamberts, B. Maté, M. K. Mcclure, M. E. Palumbo, T. Shimonishi, F. Sun, J. B. Bergner, W. A. Brown, P. Caselli, E. Congiu, M. N. Drozdovskaya, V. J. Herrero, S. Ioppolo, I. Jimenez-serra, H. Linnartz, G. J. Melnick, B. A. Mcguire, K. I. Oberg, G. Perotti, D. Qasim, W. R. M. Rocha, and R. G. Urso
Nature Astron., , (2024) [doi]
Detection of the elusive dangling OH ice features at 2.7 μm in Chamaeleon I with JWST NIRCam
J. A. Noble, H. J. Fraser, Z. L. Smith, E. Dartois, A. C. A. Boogert, H. M. Cuppen, H. J. Dickinson, F. Dulieu, E. Egami, J. Erkal, B. M. Giuliano, B. Husquinet, T. Lamberts, B. Maté, M. K. Mcclure, M. E. Palumbo, T. Shimonishi, F. Sun, J. B. Bergner, W. A. Brown, P. Caselli, E. Congiu, M. N. Drozdovskaya, V. J. Herrero, S. Ioppolo, I. Jimenez-serra, H. Linnartz, G. J. Melnick, B. A. Mcguire, K. I. Oberg, G. Perotti, D. Qasim, W. R. M. Rocha, and R. G. Urso
Nature Astron, 8, 1169 (2024) [doi]
Controlling collisional loss and scattering lengths of ultracold dipolar molecules with static electric fields
Bijit Mukherjee and Jeremy M. Hutson
Phys. Rev. Res., 6, 013145 (2024) [doi]
First-Principles anharmonic infrared and raman vibrational spectra of materials: fermi resonance in dry ice
Davide Mitoli, Jefferson Maul, and Alessandro Erba
J. Phys. Chem. Lett., 15, 888–894 (2024) [doi] [pdf]
The UMIST Database for Astrochemistry 2022
T. J. Millar, C. Walsh, M. Van de sande, and A. J. Markwick
Astron. Astrophys., 682, A109 (2024) [doi]
Earth as an exoplanet. III. using empirical thermal emission spectra as an input for atmospheric retrieval of an Earth-twin exoplanet
Jean-Noel Mettler, Björn S. Konrad, Sascha P. Quanz, and Ravit Helled
Astrophysical J., 963, 24 (2024) [doi] [pdf]
Atomistic description of Si etching with HCl
B. Martinez, J. Li, H. Prats, and B. Sklénard
Appl. Surf. Sci., 657, 159836 (2024) [doi]
Raman Sideband Cooling of Molecules in an Optical Tweezer Array
Yukai Lu, Samuel J. Li, Connor M. Holland, and Lawrence W. Cheuk
Nat. Phys., , (2024) [doi]
Comprehensive Density Functional and Kinetic Monte Carlo Study of chCO2 Hydrogenation on a Well-Defined Ni/chCeO2 Model Catalyst: Role of Eley-Rideal Reactions
P. Lozano-reis, P. Gamallo, R. Sayós, and F. Illas
ACS Catalysis, 14, 2284 (2024) [doi]
Vibrational energy transfer in ammonia-helium collisions
Jérôme Loreau and Ad van der Avoird
Faraday Discuss., 251, 249 (2024) [doi]
Alignment of ND₃ molecules in DC-electric fields
Viet Le Duc, Junwen Zou, and Andreas Osterwalder
J. Chem. Phys., 160, 204305 (2024) [doi] [pdf] [Supplement] ©
Sensitive Low-Recoil VUV 1 + 1′ REMPI Detection of ND₃
Stach E. J. Kuijpers, Panagiotis Kalaitzis, Evangelia Sakkoula, Sebastiaan Y. T. van de Meerakker, Timothy P. Softley, and David H. Parker
J. Phys. Chem. A, 128, 10993 (2024) [doi]
Utilizing Quantum Cascade Lasers for Ultranarrow Velocity Resolution and Quantum-State Selectivity in Molecular Beam Scattering and Spectroscopy
O. A. Krohn and David W. Chandler
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Chemistry on interstellar grains
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A comment on Hönl-London factors
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H textsci Narrow Self-Absorption in Dark Clouds: Correlations with Molecular Gas and Implications for Cloud Evolution and Star Formation
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Long-range transition state theory
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The role of rotation in the vibrational relaxation of water by hydrogen molecules
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The Leonard Medal Address: Origin of water in the terrestrial planets
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Ab initio calculation of the NH(³Σ^-)-NH(³Σ^-) interaction potentials in the quintet, triplet, and singlet states
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Spin-orbit coupling in O2(υ)+O2 collisions: I. Electronic structure calculations on dimer states involving the XΣg−3, aΔg1, and bΣg+1 states of O2
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Clear evidence of fluorescence resonance energy transfer in gas-phase
Maxim Dashtiev, Vladimir Azov, Vladimir Frankevich, Ludwig Scharfenberg, and Renato Zenobi
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Interaction of NH(X³Σ^-)with He: potential energy surface, bound states and collisional Zeeman relaxation
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Monte Carlo simulations of H₂ formation on grains of varying surface roughness
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Crystal structure and growth behaviour of aspartame form I-A
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Polarizabilities of Sc and Ti atoms and dispersion coefficients for their interaction with helium atoms
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Pathways to Molecular Complexity
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A new formula to calculate Franck-Condon factors for displaced and distorted harmonic oscillators
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Infrared absorption by collisional CH₄+X pairs, with X=He, H₂, or N₂
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Atomic Quantum Simulator for Lattice Gauge Theories and Ring Exchange Models
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Theory of tunnel ionization in complex systems
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Reflection absorption infrared spectroscopy and temperature-programmed desorption studies of the adsorption and desorption of amorphous and crystalline water on a graphite surface
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Reflection absorption infrared spectroscopy and temperature programmed desorption investigations of the interaction of methanol with a graphite surface
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Studies of physisorbed ammonia overlayers adsorbed on graphite
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What Determines the Sticking Probability of Water Molecules on Ice?
E.R. Batista, P. Ayotte, A. Bilić, B.D. Kay, and H. Jónsson
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Coherent fluorescence resonance energy transfer in symmetrical clusters of fluorescent centers
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Comparison of classical and quantum dynamics for collinear cluster scattering
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Calculation of accurate permanent dipole moments of the lowest +1,3 states of heteronuclear alkali dimers using extended basis sets
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New Rate Constants of Hydrogenation of CO on H₂OCO Ice Surfaces
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Anionogenic ferromagnets
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Photodissociation of water in crystalline ice: A molecular dynamics study
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Photodissociation of water in crystalline ice: A molecular dynamics study
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Theoretical study of the benzene excimer using time-dependent density functional theory
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Ion Trap Simulations of Quantum Fields in an Expanding Universe
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Pathway from Condensation via Fragmentation to Fermionization of Cold Bosonic Systems
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Calculation of adiabatic polarization of atomic photofragments under the influence of long range quadrupole-quadrupole interactions
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Coherent molecular optics using ultracold sodium dimers
J. R. Abo-Shaeer, D. E. Miller, J. K. Chin, K. Xu, T. Mukaiyama, and W. Ketterle
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A general purpose model for the condensed phases of water: TIP4P/2005
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Building co-crystals with molecular sense and supramolecular sensibility
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Erratum: Bound states of the Cl(²P)-HCl van der Waals complex from coupled ab initio potential energy surfaces
W. B. Zeimen, J. Kłos, G. C. Groenenboom, and A. van der Avoird
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Influence of temperature on photo induced reactions of organic molecules in the gas phase
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MRCI Calculations of the Lowest Potential Energy Surface for chCH3OH and Direct ab Initio Dynamics Simulations of the chO(^1D) + CH4 Reaction
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First-principles theory for the H + CH₄ → H₂ + CH₃ reaction
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Hydrogenation of CO on Pure Solid CO and CO-H₂O Mixed Ice
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Development and testing of a general amber force field
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Resetting chemical clocks of hot cores based on S-bearing molecules
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Ion imaging studies of product rotational alignment in collisions of NO with Ar
Elisabeth A. Wade, K. Thomas Lorenz, David W. Chandler, James W. Barr, George L. Barnes, and Joseph I. Cline
Chem. Phys., 301, 261 (2004) [doi] [pdf]
Phase space conduits for reaction in multidimensional systems: HCN isomerization in three dimensions
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Evaporation of ices near massive stars: models based on laboratory temperature programmed desorption data
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Vibrational predissociation in the HCl dimer
G. W. M. Vissers, L. Oudejans, R. E. Miller, G. C. Groenenboom, and A. van der Avoird
J. Chem. Phys., 120, 9487 (2004) [doi] [pdf] ©
Decelerated molecular beams for high-resolution spectroscopy: the hyperfine structure of ¹⁵ND₃
J. Veldhoven, J. Küpper, H. L. Bethlem, B. Sartakov, A. J. A. Roij, and G. Meijer
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MA Uijttewaal, GA de Wijs, and RA de Groot
JOURNAL OF APPLIED PHYSICS, 96, 1751 (2004) [doi]
Pyrolysis of complex organics following high-energy proton irradiation of a simple inorganic gas mixture
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Experimental verification of photostability for free- and bound-amino acids exposed to γ-rays and UV irradiation
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Earth, Planets & Space, 56, 669 (2004) [doi]
Triplet instability in doublet systems
Péter G. Szalay, Juana Vázquez, Chris Simmons, and John F. Stanton
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Theory of Electronic Energy Transfer
Walter S. Struve
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Models of gas-grain chemistry in interstellar cloud cores with a stochastic approach to surface chemistry
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Pump-probe lifetime measurements on singlet ungerade states in molecular nitrogen
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Absolute ionization rates of multielectron transition metal atoms in strong infrared laser fields
Marc Smits, C. A. de Lange, Albert Stolow, and D. M. Rayner
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Fluorescence resonance energy transfer scanning near-field optical microscopy
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High-level ab initio studies of the electronic excited states of the hydroxyl radical and water-hydroxyl complex
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Recoil velocity-dependent spin-orbit state distribution of chlorine photofragments
Lar Schäfer, Niels Gödecke, Oliver Ott, Christof Maul, Karl-Heinz Gericke, Peter S. Shternin, Elena V. Orlenko, and Oleg S. Vasyutinskii
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The Solid-State Radiation Chemistry of Simple Amino Acids, Revisited
E. Sagstuen, A. Sanderud, and E. O. Hole
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Introduction to Active Thermochemical Tables: Several ``Key'' Enthalpies of Formation Revisited
B. Ruscic, R. E. Pinzon, M. L. Morton, G. Von laszevski, S. J. Bittner, K. A. Nijsure, S. G. a nd Amin, M. Minkoff, and A. F. Wagner
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Structural information on nanomolecular systems revealed by FRET
Olaf J. Rolinski, Chinnaraj Mathivanan, Gillian Mcnaught, and David J. S. Birch
Biosensors and Bioelectronics, 20, 424 (2004) [doi] [pdf]
Efficient storage scheme for precalculated wigner 3j, 6j and gaunt coefficients
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A study of collision broadening in the O₂ A-band with the noble gases using Fourier transform spectroscopy
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Close-coupling calculations of spectral line shape parameters for Cd(5³P₁ - 5 ¹S₀) in a bath of noble gases
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Comparison of methods for finding saddle points without knowledge of the final states
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Quantum superchemistry: Role of trapping profile and quantum statistics
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Asymmetry of above-threshold ionization of metal clusters in two-color laser fields: A time-dependent density-functional study
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Quantum dynamics of H₂ formation on a graphite surface through the Langmuir Hinshelwood mechanism
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Ab initio study of the ground state properties of molecular oxygen
Boris F. Minaev
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 60, 1027 (2004) [doi]
Comparison of kinetic Monte Carlo and molecular dynamics simulations of diffusion in a model glass former
T. F. Middleton and D. J. Wales
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Formation of CO and CO_2 Molecules by Ion Irradiation of Water Ice-covered Hydrogenated Carbon Grains
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New applications of the genetic algorithm for the interpretation of high resolution spectra
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Tetrasulfur, S₄: rotational spectrum, interchange tunneling, and geometrical structure
M. C. McCarthy, S. Thorwirth, C. A. Gottlieb, and P. Thaddeus
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Efficient Simulations of Gas-Grain Chemistry in Interstellar Clouds
A. Lipshtat and O. Biham
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Electronic interaction anisotropy between atoms in arbitrary angular momentum states
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Paradigm pre-reactive van der Waals complexes X-HX and X-H₂ (X = F, Cl, Br)
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Multichromophoric Förster resonance energy transfer
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Tomographic imaging of molecular orbitals
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Tomographic imaging of molecular orbitals
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Publications of Gert D. Billing
In honor of Gert Due Billing
J. Phys. Chem. A, 108, 8561 (2004) [doi] [pdf]
Conversion of H₂CO to CH₃OH by Reactions of Cold Atomic Hydrogen on Ice Surfaces below 20 K
H. Hidaka, N. Watanabe, T. Shiraki, A. Nagaoka, and A. Kouchi
Astrophys. J., 614, 1124 (2004) [doi]
Photophysical properties of three-dimensional transition metal tris-oxalate network structures
Andreas Hauser, Marianne E. von Arx, Vaughan S. Langford, Ueli Oetliker, Selim Kairouania, and Anne Pillonnet
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Interstellar Ice: The Infrared Space Observatory Legacy
E. L. Gibb, D. C. B. Whittet, A. C. A. Boogert, and A. G. G. M. Tielens
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Ultraviolet photolysis and proton irradiation of astrophysical ice analogs containing hydrogen cyanide
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Icarus, 170, 202 (2004) [doi]
Using laboratory studies of CO-H₂O ices to understand the non-detection of a 2152cm^-1 (4.647μm) band in the spectra of interstellar ices
H. J. Fraser, M. P. Collings, J. W. Dever, and M. R. S. McCoustra
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Rotational relaxation in ultracold CO+He collisions
P. M. Florian, M. Hoster, and R. C. Forrey
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Lattice vibrations and thermal properties of carbon nitride with defect ZnS structure from first-principles calculations
CM Fang and GA de Wijs
JOURNAL OF PHYSICS-CONDENSED MATTER, 16, 3027 (2004) [doi]
Buffer-gas cooling of NH via the beam loaded buffer-gas method
D. Egorov, W. C. Campbell, B. Friedrich, S. E. Maxwell, E. Tsikata, L. D. van Buuren, and J.M. Doyle
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atom-molecule coherence in Bose gases
R. A. Duine and H. T. C. Stoof
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Singlet oxygen generation via two-photon excited FRET
William R. Dichtel, Jason M. Serin, Carine Edder, Jean M. J. Frćhet, Michael Matuszewski, Loon-Seng Tan, Tymish Y. Ohulchanskyy, and Paras N. Prasad
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Theoretical study of the He-HF⁺ complex; II. Rovibronic states from coupled diabatic potential energy surfaces
G. Dhont, W. B. Zeimen, G. C. Groenenboom, and A. van der Avoird
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Rovibronic spectroscopy of the van der Waals complex He-HCl⁺
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Mol. Phys., 102, 2285 (2004) [doi] [pdf]
Microwave traps for cold polar molecules
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Steric asymmetry and Λ-doublet propensities in state-to-state rotationally inelastic scattering of NO(²Π_1/2) with He
Marc J. L. de Lange, Steven Stolte, Craig A. Taatjes, Jacek Kłos, Gerrit C. Groenenboom, and Ad van der Avoird
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Electronic spectroscopy and photoreactivity of transition metal complexes: quantum chemistry and wave packet dynamics
Chantal Daniel
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The needle-like morphology of aspartame
H. M. Cuppen, A. R. T. van Eerd, and H. Meekes
Cryst. Growth Des., 4, 989 (2004) [doi]
Nonequilibrium free energy and kinetic roughening of steps on the Kossel (001) surface
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Phys. Rev. B, 69, 245404 (2004) [doi]
Kink incorporation and step propagation in a non-Kossel model
H. M. Cuppen, H. Meekes, W. J. P. van Enckevort, and E. Vlieg
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Kinetic roughening of Kossel and non-Kossel steps
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Screw dislocations on polycenes: a requirement for crystallisation
H. M. Cuppen, W. S. Graswinckel, and H. Meekes
Cryst. Growth Des., 4, 1351 (2004) [doi]
The sensitivity of morphology prediction to the force field: paracetamol as an example
H. M. Cuppen, G. M. Day, P. Verwer, and H. Meekes
Cryst. Growth Des., 4, 1341 (2004) [doi]
Ethylene glycol in comet C/1995 O1 (Hale-Bopp)
Crovisier, J., Bockelée-Morvan, D., Biver, N., Colom, P., Despois, D., and Lis, D. C.
Astron. Astrophys., 418, L35 (2004) [doi]
A laboratory survey of the thermal desorption of astrophysically relevant molecules
M. P. Collings, M. A. Anderson, R. Chen, J. W. Dever, S. Viti, D. A. Williams, and M. R. S. McCoustra
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H₂ Formation on Grain Surfaces
S. Cazaux and A. G. G. M. Tielens
Astrophys. J., 604, 222 (2004) [doi] [adsabs]
Quantitative prediction of fluorescence quantum yield for tryptophan in proteins
Patrik R. Callis and Tiqing Liu
J. Phys. Chem. B, 108, 4248 (2004) [doi] [pdf]
Wavelength resolved laser-induced fluorescence emission of C₆F₃H₃⁺ trapped in an ion cyclotron resonance cell
Brant Cage, Jochen Friedrich, Reginald B. Little, Yi-Sheng Wang, Melinda A. McFarland, Christopher L. Hendrikson, Narsh Dalal, and Alan G. Marshall
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O(³P_J) alignment from the photodissociation of SO₂ at 193 nm
M. Brouard, R. Cireasa, A. P. Clark, T. J. Preston, C. Vallance, G. C. Groenenboom, and O. S. Vasyutinskii
J. Phys. Chem. A, 108, 7965 (2004) [doi] [pdf]
Infrared line collisional parameters of HCl in argon, beyond the impact approximation: Measurements and classical path calculations
C. Boulet, P.-M. Flaud, and J.-M. Hartmann
J. Chem. Phys., 120, 11053 (2004) [doi]
A study of the partial photoionization cross sections of the N₂ valence-shell states
P Bolognesi, G Alberti, D B Thompson, L Avaldi, and G C King
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