☰

Carla molteni - Publications

Affiliations: 
Physics King's College (London), London, England, United Kingdom 
Tree Info Similar researchers PubMed Report error

40 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Wang K, Molteni C, Haynes PD. Localized Soft Vibrational Modes and Coherent Structural Phase Transformations in Rutile TiO Nanoparticles under Negative Pressure. Nano Letters. PMID 35797495 DOI: 10.1021/acs.nanolett.2c01939  0.599
2019 Bonomi M, Bussi G, Camilloni C, Tribello GA, Banáš P, Barducci A, Bernetti M, Bolhuis PG, Bottaro S, Branduardi D, Capelli R, Carloni P, Ceriotti M, Cesari A, Chen H, ... ... Molteni C, et al. Promoting transparency and reproducibility in enhanced molecular simulations Nature Methods. 16: 670-673. PMID 31363226 DOI: 10.1038/S41592-019-0506-8  0.324
2019 Crnjar A, Comitani F, Melis C, Molteni C. Mutagenesis computer experiments in pentameric ligand-gated ion channels: the role of simulation tools with different resolution. Interface Focus. 9: 20180067. PMID 31065340 DOI: 10.1098/Rsfs.2018.0067  0.312
2018 Badaoui M, Kells A, Molteni C, Dickson CJ, Hornak V, Rosta E. Calculating Kinetic Rates and Membrane Permeability from Biased Simulation. The Journal of Physical Chemistry. B. PMID 30247032 DOI: 10.1021/Acs.Jpcb.8B07442  0.303
2017 Comitani F, Rossi K, Ceriotti M, Sanz ME, Molteni C. Mapping the conformational free energy of aspartic acid in the gas phase and in aqueous solution. The Journal of Chemical Physics. 146: 145102. PMID 28411602 DOI: 10.1063/1.4979519  0.318
2017 Corsini NR, Hine ND, Haynes PD, Molteni C. Unravelling the Roles of Size, Ligands, and Pressure in the Piezochromic Properties of CdS Nanocrystals. Nano Letters. PMID 28128961 DOI: 10.1021/Acs.Nanolett.6B04461  0.706
2016 Comitani F, Limongelli V, Molteni C. Exploring the Binding of GABA to the Insect RDL Receptor with Metadynamics Biophysical Journal. 110: 454a. DOI: 10.1016/J.Bpj.2015.11.2435  0.306
2015 Corsini N, Zhang Y, Little WR, Karatutlu A, Ersoy O, Haynes PD, Molteni C, Hine ND, Gonzalez J, Hernandez I, Rodriguez F, Brazhkin VV, Sapelkin AV. Pressure-induced amorphisation and a new high density amorphous metallic phase in matrix-free Ge nanoparticles. Nano Letters. PMID 26457875 DOI: 10.1021/Acs.Nanolett.5B02627  0.695
2015 Botten D, Fugallo G, Fraternali F, Molteni C. Structural Properties of Green Tea Catechins. The Journal of Physical Chemistry. B. 119: 12860-7. PMID 26369298 DOI: 10.1021/Acs.Jpcb.5B08737  0.324
2015 Comitani F, Melis C, Molteni C. Elucidating ligand binding and channel gating mechanisms in pentameric ligand-gated ion channels by atomistic simulations. Biochemical Society Transactions. 43: 151-6. PMID 25849909 DOI: 10.1042/Bst20140259  0.309
2014 Comitani F, Cohen N, Ashby J, Botten D, Lummis SC, Molteni C. Insights into the binding of GABA to the insect RDL receptor from atomistic simulations: a comparison of models. Journal of Computer-Aided Molecular Design. 28: 35-48. PMID 24442887 DOI: 10.1007/S10822-013-9704-0  0.303
2013 Corsini NR, Greco A, Hine ND, Molteni C, Haynes PD. Simulations of nanocrystals under pressure: combining electronic enthalpy and linear-scaling density-functional theory. The Journal of Chemical Physics. 139: 084117. PMID 24006984 DOI: 10.1063/1.4819132  0.706
2011 Zucca R, Boero M, Massobrio C, Molteni C, Cleri F. Interacting Lewis-X carbohydrates in condensed phase: a first-principles molecular dynamics study. The Journal of Physical Chemistry. B. 115: 12599-606. PMID 21919496 DOI: 10.1021/Jp2055816  0.334
2010 Ma Y, Rohlfing M, Molteni C. Modeling the Excited States of Biological Chromophores within Many-Body Green's Function Theory. Journal of Chemical Theory and Computation. 6: 257-65. PMID 26614336 DOI: 10.1021/Ct900528H  0.347
2010 Bealing C, Fugallo G, Martonák R, Molteni C. Constant pressure molecular dynamics simulations for ellipsoidal, cylindrical and cuboidal nano-objects based on inertia tensor information. Physical Chemistry Chemical Physics : Pccp. 12: 8542-50. PMID 20544075 DOI: 10.1039/C004053C  0.43
2010 Bealing C, Martoňák R, Molteni C. The wurtzite to rock salt transition in CdSe: A comparison between molecular dynamics and metadynamics simulations Solid State Sciences. 12: 157-162. DOI: 10.1016/J.Solidstatesciences.2009.05.028  0.417
2009 González EM, Guidoni L, Molteni C. Chemical and protein shifts in the spectrum of the photoactive yellow protein: a time-dependent density functional theory/molecular mechanics study. Physical Chemistry Chemical Physics : Pccp. 11: 4556-63. PMID 19475175 DOI: 10.1039/B902615K  0.317
2009 Bealing C, Martonák R, Molteni C. Pressure-induced structural phase transitions in CdSe: a metadynamics study. The Journal of Chemical Physics. 130: 124712. PMID 19334877 DOI: 10.1063/1.3086043  0.39
2009 Ma Y, Rohlfing M, Molteni C. Excited states of biological chromophores studied using many-body perturbation theory: Effects of resonant-antiresonant coupling and dynamical screening Physical Review B. 80. DOI: 10.1103/Physrevb.80.241405  0.325
2007 Walker BG, Marzari N, Molteni C. In-plane structure and ordering at liquid sodium surfaces and interfaces from ab initio molecular dynamics. The Journal of Chemical Physics. 127: 134703. PMID 17919039 DOI: 10.1063/1.2781388  0.334
2006 Walker BG, Marzari N, Molteni C. Ab initio studies of layering behavior of liquid sodium surfaces and interfaces. The Journal of Chemical Physics. 124: 174702. PMID 16689585 DOI: 10.1063/1.2187484  0.35
2006 Walker BG, Marzari N, Molteni C. Layering at liquid metal surfaces: Friedel oscillations and confinement effects Journal of Physics Condensed Matter. 18: L269-L275. DOI: 10.1088/0953-8984/18/19/L06  0.361
2005 Molteni C, Martonák R. Polyamorphism in silicon nanocrystals under pressure. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 6: 1765-8. PMID 16086341 DOI: 10.1002/Cphc.200400589  0.39
2004 Artacho E, Rohlfing M, Côté M, Haynes PD, Needs RJ, Molteni C. Structural relaxations in electronically excited poly(para-phenylene). Physical Review Letters. 93: 116401. PMID 15447360 DOI: 10.1103/Physrevlett.93.116401  0.631
2004 Walker BG, Molteni C, Marzari N. Ab initio molecular dynamics of metal surfaces Journal of Physics Condensed Matter. 16: S2575-S2596. DOI: 10.1088/0953-8984/16/26/028  0.342
2002 C t  M, Haynes PD, Molteni C. Material design from first principles: the case of boron nitride polymers Journal of Physics: Condensed Matter. 14: 9997-10009. DOI: 10.1088/0953-8984/14/42/312  0.601
2002 Martoňák R, Colombo L, Molteni C, Parrinello M. Pressure-induced structural transformations in a medium-sized silicon nanocrystal by tight-binding molecular dynamics Journal of Chemical Physics. 117: 11329-11335. DOI: 10.1063/1.1523894  0.484
2001 Côté M, Haynes PD, Molteni C. Boron nitride polymers: Building blocks for organic electronic devices Physical Review B. 63. DOI: 10.1103/Physrevb.63.125207  0.589
2001 Molteni C, Martoňák R, Parrinello M. First principles molecular dynamics simulations of pressure-induced structural transformations in silicon clusters Journal of Chemical Physics. 114: 5358-5365. DOI: 10.1063/1.1345497  0.443
2001 Molteni C, Frank I, Parrinello M. Modelling photoreactions in proteins by density functional theory Computational Materials Science. 20: 311-317. DOI: 10.1016/S0927-0256(00)00188-9  0.33
2001 Martoňák R, Molteni C, Parrinello M. A new constant-pressure ab initio/classical molecular dynamics method: simulation of pressure-induced amorphization in a Si35H36 cluster Computational Materials Science. 20: 293-299. DOI: 10.1016/S0927-0256(00)00185-3  0.444
2000 Martonak R, Molteni C, Parrinello M. Ab Initio Molecular Dynamics with a Classical Pressure Reservoir: Simulation of Pressure-Induced Amorphization in a Si 35 H 36 Cluster Physical Review Letters. 84: 682-685. PMID 11017346 DOI: 10.1103/Physrevlett.84.682  0.432
1999 Molteni C, Frank I, Parrinello M. An Excited State Density Functional Theory Study of the Rhodopsin Chromophore Journal of the American Chemical Society. 121: 12177-12183. DOI: 10.1021/Ja983708A  0.356
1997 Molteni C, Marzari N, Payne MC, Heine V. Sliding mechanisms in aluminum grain boundaries Physical Review Letters. 79: 869-872. DOI: 10.1103/Physrevlett.79.869  0.315
1995 Serra S, Molteni C, Miglio L. Coordination-dependent tight-binding potentials for carbon-based materials Journal of Physics: Condensed Matter. 7: 4019-4031. DOI: 10.1088/0953-8984/7/21/003  0.336
1994 Molteni C, Colombo L, Miglio L. Structure and properties of amorphous gallium arsenide by tight-binding molecular dynamics. Physical Review B. 50: 4371-4377. PMID 9976736 DOI: 10.1103/Physrevb.50.4371  0.327
1994 Molteni C, Colombo L, Miglio L. Tight-binding molecular dynamics in liquid III-V compounds. II. Simulations for GaAs and GaSb Journal of Physics: Condensed Matter. 6: 5255-5271. DOI: 10.1088/0953-8984/6/28/004  0.334
1994 Molteni C, Colombo L, Miglio L. Tight-binding molecular dynamics in liquid III-V compounds. I. Potential generation Journal of Physics: Condensed Matter. 6: 5243-5254. DOI: 10.1088/0953-8984/6/28/003  0.333
1993 Molteni C, Colombo L, Miglio L. Structural Properties of Liquid and Amorphous GaAs by Tight-Binding Molecular Dynamics Europhysics Letters (Epl). 24: 659-664. DOI: 10.1209/0295-5075/24/8/007  0.355
1991 Bernasconi M, Colombo L, Miglio L, Molteni C. Order-disorder interplay in AlχGa1−χAs superlattices: Calculation of infrared and Raman spectra Superlattices and Microstructures. 10: 153-156. DOI: 10.1016/0749-6036(91)90221-C  0.312
Show low-probability matches.