Taki, Waldemar Januszczak, Ambassador Thomas Borer Federal Department of Foreign Affairs, John Dugdale, Michael Prescott, David Burghes, Clalre Oldfield, John Brewer, Barbara Hall, Marathon Man, Judith O'Reilly Education Correspondent, Nigel Botherway, D A Thompson, Richard Cockett, John Jay City Editor, Fred Redwood, W H, Jon Swain, Marie Colvin Tapuah, Nicholas Rufford, John Peter, Walter F Stowy, Pam Barrett, Emma Moore, Amanda Ursell, Jonathan Miller, Lesley White, Purnell Mardock Kinshasa, John Jay, Susan d'Arcy, Mcllvanney, A G Steel, Len Ketley, Frank Whitford, Ferdinand Mount, Addison de Witt, P D, Sally Payne, David Smith, Nick Pitt, Nicki Pope, Neil Wormald, Penny Wark, Andrew Sullivan, Michael Thrasher, Edward Welsh, Stephen Grey, Mary Wilson, Richard Eaton, Stephen Grey Home Affairs Correspondent, Mary King, Edward Platt, Robert Budden, Martin James, Robert Sandall, Susan d'ARCY, B M, Robert Winnett, Ben Elton, Irwin Stelzer, Sue Hayward, Peter Wilson, Roger Anderson, Charlotte Wolff, David Dougill, Pat Rowley, H A C Mayell, John Mortimer, Tony Allen-Mills Tahlequah, Vinny Lee, P D James, Cheryl Holmes, David Twiston Davies Editor, David Hewson, H C, Ciaran Byrne, Chris Hastings, Harvey Porlock, Ursula Owen, Margarette Driscoll, Hugh Canning, Jeremy Clarkson, Peter Kemp, David Nokes, Edward Porter, Stewart Lee, Louise Taylor, Colin Anderson, Arrona H Mangum, Robert Harris, Michael Jones, R J Clothier, Peter Millar, Paddy Ashdown, George Perry, Kevin Connolly, Graham Otway, David Michael, Alexander Davidson, Shelley von Strunckel, Geoffrey Wheatcroft, Jonathan Margolis, Paul Nuki Consumer Affairs Correspondent, Bill Kenwright Vice President, Paul Ham, Stuart Wavell, Paul Donovan, Veronica Masters, John Owen, Christina Lamb Lusaka, Jeff Randall, K G B, Smita Talati, Paul Driver, James Adams, Olga Craig, Derek Clements, Ann McFerran, Duncan Callow, Ian Hawkey, Ian Chadband, Charles Pollard Chief Constable, Andy Webb, Michael Prescott Chief Political Correspondent, Nicola Fairbrother, Tom Shone, Mark Edwards, Rufus Olins, Andrew Johnson, David Lawrenson, Paul Ham Money Editor, Mr J Lowe, S Greaves, Dave Thomas, J M Helsinki, John Harlow Arts Correspondent, Sean Newsom, Pat O'Connor, Raymond Keene, Rufus Ollns Deputy City Editor, John Karter, Sir Derek Jacobi President, Lindsay Duguid, Cosmo Landesman, Bonnie Estridge, Andrew Roberts, Debbie Hill, Michael Prescott Cheif Political Correspondent, David Orr, Christopher Goodwin San Diego, Michael Horowitz, Stephen Jones, Nick Cain, Adrienne Connors, Andrew Smith, Paul Nuki, Andrew Grice, Ian Coxon, Steve Connor Science Correspondent, Martin Searby, Claire Oldfield, Miranda Seymour, David Walsh, Rasselas, Trevor Lewis, Steven Haynes, Bryan Appleyard, S P, Christopher Goodwin, Peter Taylor, Josh Salzmann, Mark Prigg, Richard Woods, Roland White, Garth Alexander, David Marquis, G J, Ian Critcluey, Maurice Chittenden, Nicolas Walter, David Rudnick, Andrew Lorenz Business Editor, Judith O'Reilly, Ray Hutton, Peter Watts, Kevin McCarra, P Bartlett Wilts, Caroline T Donald, Michael Sheridan, Sean Hargrave, Niall Ferguson, Nicholas James, John Harlow, Matthew Lynn, Godfrey Smith, Michael Austin, Andrew Alderson, Rupert Stelner, A A Gill, Jim Keeble, Sir Bobby Charlton, Colin J Edwards, June Young, David Hutcheon, Kirsty Lang, Elisabeth Salina Amorini Chairman, Simon Wright, Chrissy Iley, Lauren St John, Darren Caplan, M G, Kevin Goldstein-Jackson, Cherry Norton, John Spurling, John Brower, Stephen Pettitt, Andrew Lorenz, Naomi Caine, Roz Denny, David Wickers, Jane Hardy, Hazel Courteney, N Magee, Christopher Hitchens, Mark Hodson, Andrew Frankel, Nicholas Hellen Media Correspondent, Joe Lovejoy, Colin Rallings, Chris Lightbown, Rufus Ollns, Simon Sebag Montefiore, John Phillips, Ruth Merttens, David Smith Economics Editor, Penny Perrick, Zoe Linkson, Anthony Howard, Simon Sebag, Carey Scott, Bob Dwyer, Stephen Boyd, Joanna Simon, India Knight, Mandy Piggot, Ben West, Dan Pearson, Stephen Hayward, Boris Schapiro, Adam Parsons,
... Fangio is always in pole position The Autodromo Oscar Galvez has seen many great drivers. But one man ...
1997 - Gale Group | Sunday Times HA GDA
Meng H. Tan, Don Johns, Guillermo González-Gálvez, Oscar Antúnez, Guadalupe Fabián, Fernando Flores-Lozano, Sergio Zúñiga Guajardo, Eduardo Roger Zapata de la Garza, H Morales, Christopher S. Konkoy, Matthias Herz,
Pioglitazone and glimepiride improve glycemic control in patients with type 2 diabetes mellitus by different mechanisms. Pioglitazone is a thiazolidinedione that reduces insulin resistance, and glimepiride is a sulfonylurea insulin secretagogue.The goals of this study were to compare changes in measures of glycemic control and insulin sensitivity in Mexican patients with type 2 diabetes who received pioglitazone or glimepiride for 1 year.This was a multicenter, 52-week, double-blind, parallel-group ...
Tópico(s): Diabetes Treatment and Management
2004 - Elsevier BV | Clinical Therapeutics
María José Grande Burgos, Ákos T. Kovács, Aleksandra M. Mirończuk, Hikmate Abriouel, Antonio Gálvez, Oscar P. Kuipers,
Abstract Background Enterocin AS-48 is produced by Enterococcus faecalis S48 to compete with other bacteria in their environment. Due to its activity against various Gram positive and some Gram negative bacteria it has clear potential for use as a food preservative. Here, we studied the effect of enterocin AS-48 challenges on vegetative cells of Bacillus cereus ATCC 14579 by use of transcriptome analysis. Results Of the 5200 genes analysed, expression of 24 genes was found to change significantly ...
Tópico(s): Bacterial Genetics and Biotechnology
2009 - BioMed Central | BMC Microbiology
Anaid López-Sánchez, Ana Laura Silva‐Gálvez, Óscar Aguilar-Juárez, Carolina Senés‐Guerrero, Danielle A. Orozco‐Nunnelly, Danay Carrillo-Nieves, Misael Sebastian Gradilla‐Hernández,
The intensive livestock activities that are carried out worldwide to feed the growing human population have led to significant environmental problems, such as soil degradation, surface and groundwater pollution. Livestock wastewater (LW) contains high loads of organic matter, nitrogen (N) and phosphorus (P). These compounds can promote cultural eutrophication of water bodies and pose environmental and human hazards. Therefore, humanity faces an enormous challenge to adequately treat LW and avoid the ...
Tópico(s): Aquatic Ecosystems and Phytoplankton Dynamics
2022 - Elsevier BV | Journal of Environmental Management
Óscar Gálvez, Óscar Toledano, Francisco Javier Hermoso-Pinilla, A. Linares, Mikel Sanz, Esther Rebollar, Aurora Nogales, Mari Cruz García-Gutiérrez, Gonzalo Santoro, Izabela Irska, Sandra Paszkiewicz, Anna Szymczyk, Tiberio A. Ezquerra,
Infrared spectroscopy (IR) and Broadband Dielectric Spectroscopy (BDS) experiments have been performed in poly(trimethylene 2,5-furanoate)(PTF) and poly(trimethylene terephthalate)(PTT) below their glass transition temperatures. The BDS experiments reveal a richer inter-molecular dynamic for PTT as characterized by a multimodal β relaxation in contrast with the monomodal one exhibited by PTF. The evolution with temperature of comparable IR absorption bands is very similar for PTF and PTT and shows ...
Tópico(s): Nanocomposite Films for Food Packaging
2023 - Elsevier BV | Polymer
Óscar Gálvez, Belén Maté, Vı́ctor J. Herrero, Rafael Escribano,
Recent observations of CH4 in different astrophysical objects encourage laboratory research on methane/water ice mixtures. An IR spectroscopy laboratory investigation is presented on these systems. Co-deposited samples are formed by vapor deposition of CH4 and H2O on a cold substrate, in a wide range of stoichiometries, from very diluted mixtures to CH4/H2O = 2.5 values. Samples are prepared at 14 K and at 40 K, and their temperature behavior is studied when they are warmed up to 60 K. The spectroscopic ...
Tópico(s): Astrophysics and Star Formation Studies
2009 - IOP Publishing | The Astrophysical Journal
Óscar Gálvez, Belén Maté, Beatriz Martín-Llorente, Vı́ctor J. Herrero, Rafael Escribano,
The solid phases of methanol were investigated using IR spectroscopy and numerical calculations with the SIESTA method. Improved spectra are reported of amorphous methanol at 90 K, and in particular of the alpha and beta phases at 130 and 165 K, respectively, with assignments of bands not previously measured. The main features of the spectra of each phase are discussed and compared. A study of spectral changes with temperature leads to the conclusion that the metastable phase previously reported ...
Tópico(s): Phase Equilibria and Thermodynamics
2009 - American Chemical Society | The Journal of Physical Chemistry A
Óscar Gálvez, Paula Gómez, Luis F. Pacios,
The variation with the intermolecular distance of geometries, energies, and other properties dependent on the electron density ρ(r) are studied in three cyclic dimers linked by two hydrogen bonds: formic acid and formamide homodimers and the heterodimer formamide/formic acid complex. Topological features, energy densities and integrated atomic properties provided by AIM theory are calculated with ρ(r) obtained at B3LYP/6-311++G(d,p) optimized geometries for a number of intermonomer distances covering ...
Tópico(s): Molecular Spectroscopy and Structure
2003 - American Institute of Physics | The Journal of Chemical Physics
Belén Maté, Óscar Gálvez, Beatriz Martín-Llorente, M. Moreno, Vı́ctor J. Herrero, Rafael Escribano, Emilio Artacho,
Ice mixtures of CO2 and H2O are studied using Fourier transform reflection−absorption infrared (RAIR) spectroscopy. Mixtures are prepared by sequential deposition or co-deposition of the two components from the gas phase onto an Al plate kept at 87 K inside a low-pressure chamber. Two CO2 structures are found in most experiments: a crystalline form similar to pure CO2, which evaporates when warming at 105 K, and a noncrystalline species which remains embedded in amorphous water ice after warming. ...
Tópico(s): Spectroscopy and Laser Applications
2008 - American Chemical Society | The Journal of Physical Chemistry A
Óscar Gálvez, Belén Maté, Vı́ctor J. Herrero, Rafael Escribano,
The interaction of carbon dioxide and amorphous water ice at 95 K is studied using transmission infrared spectroscopy. Samples are prepared in two ways: co-deposition of the gases admitted simultaneously or sequential deposition, in which amorphous water ice (ASW) is grown first and CO2 vapor is added subsequently. In either case, a fraction of the CO2 molecules is found to interact with water in a way that gives rise to shifts and splittings in the infrared bands with respect to those of a pure ...
Tópico(s): Phase Equilibria and Thermodynamics
2008 - Elsevier BV | Icarus
Belén Maté, Óscar Gálvez, Vı́ctor J. Herrero, Rafael Escribano,
Ices of mixtures of carbon dioxide and methanol have been studied in a range of temperatures relevant for star-forming regions, comets, polar caps of planets and satellites, and other solar system bodies. We have performed temperature-programmed desorption measurements and recorded IR spectra of various types of samples. The presence of two slightly different structures of CO2 is manifest. A distorted CO2 structure is characterized by bandshifts between 5 cm−1 (ν3) and 10 cm−1 (ν2) with respect to ...
Tópico(s): Advanced Chemical Physics Studies
2008 - IOP Publishing | The Astrophysical Journal
Jürgen Bernard, Markus Seidl, Ingrid Kohl, Klaus R. Liedl, Erwin Mayer, Óscar Gálvez, Hinrich Grothe, Thomas Loerting,
Against all odds: Carbonic acid molecules were trapped from the gas phase in a solid noble-gas matrix at <10 K and studied by IR spectroscopy. The 2H and and 13C isotopologues were also examined. Gas-phase carbonic acid is thought to exist as a 1:10:1 mixture of two monomeric conformers and the cyclic dimer (H2CO3)2. This data is vital in the search for gas-phase carbonic acid in astrophysical environments. Detailed facts of importance to specialist readers are published as "Supporting Information". ...
Tópico(s): Advanced Chemical Physics Studies
2010 - Wiley | Angewandte Chemie International Edition
Óscar Gálvez, Belén Maté, Vı́ctor J. Herrero, Rafael Escribano,
The so-called hyperquenching technique has been applied to generate water ices containing ammonium and formate ions by sudden freezing of droplets of NH4Cl, NH4COOH, and NaCOOH solutions. Salt deposits were obtained after heating the ices to 210 K to sublimate all water content. All stages are controlled by IR transmission spectroscopy. The NH4+ bands are very much broadened and smeared in the frozen droplets, but stand out strongly when water is eliminated. This fact hints toward the difficulty ...
Tópico(s): Atomic and Molecular Physics
2010 - IOP Publishing | The Astrophysical Journal
A combined computational study using molecular surfaces and Poisson-Boltzmann electrostatic potentials for proteins and quantum calculations on complexes representing the vanadate cofactor throughout the catalytic cycle is employed to study the activity of vanadium iodoperoxidase (VIPO) from alga Laminaria digitata . A model structure of VIPO is compared with available crystal structures of chloroperoxidases (VClPOs) and bromoperoxidases (VBrPOs) focusing on properties of the active site that concern ...
Tópico(s): Oxidative Organic Chemistry Reactions
2010 - American Chemical Society | Journal of Chemical Theory and Computation
Vı́ctor J. Herrero, Óscar Gálvez, Belén Maté, Rafael Escribano,
Ice mixtures of methane and water are investigated by means of IR spectroscopy in the 14-60 K range. The spectroscopic research is focused on the symmetry-forbidden nu(1) band of CH(4) and the dangling bond bands of water. The nu(1) band is visible in the spectra of the mixtures, revealing a distorted methane structure which co-exists with the normal crystalline methane. The water dangling bond bands are found to increase their intensity and appear at red-shifted frequency when distorted methane ...
Tópico(s): Advanced Chemical Physics Studies
2010 - Royal Society of Chemistry | Physical Chemistry Chemical Physics
M. Moreno, Óscar Gálvez, Belén Maté, Vı́ctor J. Herrero, Raúl Gómez Escribano,
The formate anion HCOO− is present in a multitude of systems of relevance, and it is characterized by its plasticity, adopting several different structures. This work provides a theoretical study of the ion focused on two of these structures, a crystal and an isolated species. Crystals of sodium formate and ammonium formate are studied using CASTEP, a solid-oriented computing package. Individual molecules of the same systems and of the formate and ammonium ions are also studied, using the Gaussian ...
Tópico(s): Radioactive element chemistry and processing
2010 - American Chemical Society | The Journal of Physical Chemistry A
Óscar Gálvez, I. K. Ortega, Belén Maté, M. Moreno, Beatriz Martín-Llorente, Vı́ctor J. Herrero, Rafael Escribano, P. J. Gutiérrez,
Aims.We studied the interaction between CO2 (guest) and H2O (host) molecular ices.
Tópico(s): Advanced Chemical Physics Studies
2007 - EDP Sciences | Astronomy and Astrophysics
Guillaume Brulfert, Óscar Gálvez, Fuquan Yang, J. J. Sloan,
High ozone levels were observed in southern Ontario in the summer of 2001, particularly in June, when the observed maximum was 137 ppb at Long Point. Development of effective ozone abatement strategies to prevent such episodes requires acknowledge of the chemistry in the appropriate source regions. Comprehensive high-resolution Eulerian chemical transport models, when used with accurate emissions data and meteorology, can elucidate the atmospheric chemical and physical processes responsible for ...
Tópico(s): Air Quality and Health Impacts
2007 - Elsevier BV | Atmospheric Environment
Belén Maté, Y. Rodrı́guez-Lazcano, Óscar Gálvez, Isabel Tanarro, Rafael Escribano,
The conversion from neutral to zwitterionic glycine is studied using infrared spectroscopy from the point of view of the interactions of this molecule with polar (water) and non-polar (CO2, CH4) surroundings. Such environments could be found on astronomical or astrophysical matter. The samples are prepared by vapour-deposition on a cold substrate (25 K), and then heated up to sublimation temperatures of the co-deposited species. At 25 K, the neutral species is favoured over the zwitterionic form in ...
Tópico(s): Astrophysics and Star Formation Studies
2011 - Royal Society of Chemistry | Physical Chemistry Chemical Physics
Óscar Gálvez, Anja Zoermer, A. Loewenschuss, Hinrich Grothe,
Bromine oxides have been generated by passing a mixture of Br2/O2/Ar through a microwave discharge. The products were stabilized at 6.5 K in an excess amount of argon. Infrared spectroscopy was used to analyze the species formed; experiments with enriched 18O2 and ab initio calculations were carried out to assist in the assignment of the spectra. Besides the known species BrO, OBrO, and BrBrO, spectroscopic evidence for BrOBrO, BrBrO2, and a new isomer of Br2O3 is reported for the first time. Extensive ...
Tópico(s): Photochemistry and Electron Transfer Studies
2006 - American Chemical Society | The Journal of Physical Chemistry A
Y. Rodrı́guez-Lazcano, Belén Maté, Óscar Gálvez, Vı́ctor J. Herrero, Isabel Tanarro, Rafael Escribano,
Tópico(s): Crystallography and molecular interactions
2012 - Elsevier BV | Journal of Quantitative Spectroscopy and Radiative Transfer
Luis F. Pacios, Óscar Gálvez, Pedro C. Gómez,
Proton transfer in hydrogen-bond systems formed by 4-methylimidazole in both neutral and protonated cationic forms and by acetate anion are studied by means of MP26-311++G(d,p) ab initio calculations. These two complexes model the histidine (neutral and protonated)-aspartate diad present in the active sites of enzymes the catalytic mechanism of which involves the formation of strong hydrogen bonds. We investigate the evolution of geometries, natural bond orbital populations of bonds and electron ...
Tópico(s): Advanced Chemical Physics Studies
2005 - American Institute of Physics | The Journal of Chemical Physics

L. T. Molina, Mario J. Molina, Robert Slott, C. E. Kolb, P. K. Gbor, Meng Fan, Rakesh B. Singh, Óscar Gálvez, J. J. Sloan, William Anderson, Xiaoyan Tang, Min Hu, Shaodong Xie, Min Shao, Tong Zhu, Y.H. Zhang, Bhola Ram Gurjar, Paulo Artaxo, Pedro Oyola, E. Gramsch, Darío Hidalgo, Alan W. Gertler,
Abstract About half of the world's population now lives in urban areas because of the opportunity for a better quality of life. Many of these urban centers are expanding rapidly, leading to the growth of megacities, which are often defined as metropolitan areas with populations exceeding 10 million inhabitants. These concentrations of people and activity are exerting increasing stress on the natural environment, with impacts at urban, regional and global levels. In recent decades, air pollution ...
Tópico(s): Atmospheric chemistry and aerosols
2004 - Taylor & Francis | Journal of the Air & Waste Management Association
A. Martı́nez-Arias, Marcos Fernández-Garcı́a, Óscar Gálvez, Juan M. Coronado, James A. Anderson, J.C. Conesa, J. Soria, G. Munuera,
Redox processes occurring during the CO–O2 reaction and catalytic properties for CO oxidation have been examined for CuO/CeO2 and CuO/ZrCeO4 catalysts using catalytic activity tests, in situ DRIFTS and EPR spectroscopies, and CO-TPD. EPR results suggest synergetic effects in the reduction–oxidation of these systems, both copper and the support being involved in these redox processes. Both EPR and CO-TPD experiments indicate a more facile reduction by CO of the CuO/CeO2 system, mainly due to the ...
Tópico(s): Catalysts for Methane Reforming
2000 - Elsevier BV | Journal of Catalysis
Y. Rodrı́guez-Lazcano, Belén Maté, Vı́ctor J. Herrero, Rafael Escribano, Óscar Gálvez,
Carbon dioxide and ammonia are two of the most abundant species in astrophysical media, where they can react in the solid phase under certain conditions. This contribution presents a study of this reaction both in the presence of water and for anhydrous samples. It is shown that after deposition at 15 K, the reaction can start by warming the deposit, and the process continues on up to a temperature of 220 K. Reaction products are studied using infrared spectroscopy and mass spectrometry. For anhydrous ...
Tópico(s): Atmospheric chemistry and aerosols
2013 - Royal Society of Chemistry | Physical Chemistry Chemical Physics
Alexandre Zanchet, Y. Rodrı́guez-Lazcano, Óscar Gálvez, Vı́ctor J. Herrero, Rafael Escribano, Belén Maté,
Ammonia ice has been detected on different astrophysical media ranging from interstellar medium (ISM) particles to the surface of various icy bodies of our solar system, where nitrogen is also present. We have carried out a detailed study of amorphous NH3 ice and NH3:N2 ice mixtures, based on infrared (IR) spectra in the mid-IR (MIR) and near-IR (NIR) regions, supported by theoretical quantum chemical calculations. Spectra of varying ice thicknesses were obtained and optical constants were calculated ...
Tópico(s): Astro and Planetary Science
2013 - IOP Publishing | The Astrophysical Journal
Óscar Gálvez, Juan Carlos Gómez Martı́n, Pedro C. Gómez, Alfonso Saiz‐Lopez, Luis F. Pacios,
Biotic and abiotic emissions of molecular iodine and iodocarbons from the sea or the ice surface and the intertidal zone to the coastal/polar marine boundary layer lead to the formation of iodine oxides, which subsequently nucleate forming iodine oxide particles (IOPs). Although the link between coastal iodine emissions and ultrafine aerosol bursts is well established, the details of the nucleation mechanism have not yet been elucidated. In this paper, results of a theoretical study of a range of ...
Tópico(s): Advanced Chemical Physics Studies
2013 - Royal Society of Chemistry | Physical Chemistry Chemical Physics
Juan Carlos Gómez Martı́n, Óscar Gálvez, M. T. Baeza‐Romero, T. Ingham, J. M. C. Plane, Mark A. Blitz,
The formation of atmospherically relevant iodine oxides IxOy (x = 1,…,3, y = 1,…,7) has been studied experimentally using time-of-flight mass spectrometry combined with a soft ionisation source, complemented with ab initio electronic structure calculations of ionisation potentials and bond energies at a high level of theory presented in detail in the accompanying paper (Galvez et al., 2013). For the first time, direct experimental evidence of the I2Oy (y = 1,…,5) molecules in the gas phase has been obtained. ...
Tópico(s): Advanced Chemical Physics Studies
2013 - Royal Society of Chemistry | Physical Chemistry Chemical Physics
Óscar Gálvez, Jane S. Murray, Zenaida Peralta‐Inga, Peter Politzer,
Abstract We have used the GIPF approach (general interaction properties function) to develop analytical representations for the anti‐HIV‐1 potencies of two groups of reverse transcriptase inhibitors. Their activities are expressed in terms of certain statistical properties of their molecular surface electrostatic potentials, computed at the HF/STO‐5G*//HF/STO‐3G* level. The results provide insight into some of the factors that promote inhibition. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 83: 115– ...
Tópico(s): HIV Research and Treatment
2001 - Wiley | International Journal of Quantum Chemistry
Óscar Gálvez, Paula Gómez, Luis F. Pacios,
The variation with the intermolecular distance of features in hydrogen bond (HB) dimers dependent on the electron density ρ(r) are studied in four complexes representative of weak/medium HB interactions. Topological properties, energy densities and integrated atomic properties are obtained with ρ(r) of dimers at B3LYP/6-311++G(d,p) optimized structures obtained upon fully relaxing the geometry of monomers. The dependence of A–H⋯B bond properties on intermolecular R(H⋯B) distances allows to characterize ...
Tópico(s): Crystal structures of chemical compounds
2001 - American Institute of Physics | The Journal of Chemical Physics