| Year |
Citation |
Score |
| 2020 |
Talotta F, Agostini F, Ciccotti G. Quantum Trajectories for the Dynamics in the Exact Factorization Framework: A Proof-of-Principle Test. The Journal of Physical Chemistry. A. PMID 32786992 DOI: 10.1021/Acs.Jpca.0C03969 |
0.317 |
|
| 2020 |
Bonella S, Coretti A, Vuilleumier R, Ciccotti G. Adiabatic motion and statistical mechanics via mass-zero constrained dynamics. Physical Chemistry Chemical Physics : Pccp. PMID 32175532 DOI: 10.1039/D0Cp00163E |
0.445 |
|
| 2020 |
Coretti A, Scalfi L, Bacon C, Rotenberg B, Vuilleumier R, Ciccotti G, Salanne M, Bonella S. Mass-zero constrained molecular dynamics for electrode charges in simulations of electrochemical systems The Journal of Chemical Physics. 152: 194701. DOI: 10.1063/5.0007192 |
0.369 |
|
| 2019 |
Oliveira ASF, Edsall CJ, Woods CJ, Bates P, Nunez GV, Wonnacott S, Bermudez I, Ciccotti G, Gallagher T, Sessions RB, Mulholland AJ. A general mechanism for signal propagation in the nicotinic acetylcholine receptor family. Journal of the American Chemical Society. PMID 31805762 DOI: 10.1021/Jacs.9B09055 |
0.324 |
|
| 2019 |
Lauricella M, Chiodo L, Ciccotti G, Albinati A. Ab initio accelerated molecular dynamics study of the hydride ligands in the ruthenium complex: Ru(H)H(P(CH)). Physical Chemistry Chemical Physics : Pccp. PMID 31697300 DOI: 10.1039/C9Cp03776D |
0.53 |
|
| 2019 |
Gobbo G, Ciccotti G, Trout BL. On computing the solubility of molecular systems subject to constraints using the extended Einstein crystal method. The Journal of Chemical Physics. 150: 201104. PMID 31153162 DOI: 10.1063/1.5099378 |
0.365 |
|
| 2019 |
Bellucci MA, Gobbo G, Wijethunga TK, Ciccotti G, Trout BL. Solubility of paracetamol in ethanol by molecular dynamics using the extended Einstein crystal method and experiments. The Journal of Chemical Physics. 150: 094107. PMID 30849885 DOI: 10.1063/1.5086706 |
0.371 |
|
| 2019 |
Ciccotti G, Delle Site L. The physics of open systems for the simulation of complex molecular environments in soft matter. Soft Matter. PMID 30761396 DOI: 10.1039/C8Sm02523A |
0.387 |
|
| 2018 |
Ciccotti G, Ferrario M, Schütte C. Molecular Dynamics vs. Stochastic Processes: Are We Heading Anywhere? Entropy (Basel, Switzerland). 20. PMID 33265438 DOI: 10.3390/E20050348 |
0.409 |
|
| 2018 |
Coretti A, Bonella S, Ciccotti G. Communication: Constrained molecular dynamics for polarizable models. The Journal of Chemical Physics. 149: 191102. PMID 30466272 DOI: 10.1063/1.5055704 |
0.398 |
|
| 2018 |
Battimelli G, Ciccotti G. Berni Alder and the pioneering times of molecular simulation European Physical Journal H. 43: 303-335. DOI: 10.1140/Epjh/E2018-90027-5 |
0.405 |
|
| 2018 |
Agostini F, Tavernelli I, Ciccotti G. Nuclear quantum effects in electronic (non)adiabatic dynamics The European Physical Journal B. 91. DOI: 10.1140/Epjb/E2018-90144-3 |
0.365 |
|
| 2018 |
Coretti A, Bonella S, Rondoni L, Ciccotti G. Time reversal and symmetries of time correlation functions Molecular Physics. 116: 3097-3103. DOI: 10.1080/00268976.2018.1464674 |
0.311 |
|
| 2018 |
Perilli A, Pierleoni C, Ciccotti G, Ryckaert J. On the force–velocity relationship of a bundle of rigid bio-filaments The Journal of Chemical Physics. 148: 095101. DOI: 10.1063/1.5001124 |
0.322 |
|
| 2017 |
Bonella S, Coretti A, Rondoni L, Ciccotti G. Time-reversal symmetry for systems in a constant external magnetic field. Physical Review. E. 96: 012160. PMID 29347191 DOI: 10.1103/Physreve.96.012160 |
0.355 |
|
| 2017 |
Gobbo G, Bellucci MA, Tribello GA, Ciccotti G, Trout BL. Nucleation of molecular crystals driven by relative information entropy. Journal of Chemical Theory and Computation. PMID 29272581 DOI: 10.1021/Acs.Jctc.7B01027 |
0.328 |
|
| 2017 |
Bonella S, Ferrario M, Ciccotti G. Thermal diffusion in binary mixtures: transient behavior and transport coefficients from equilibrium and non-equilibrium molecular dynamics. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 28915729 DOI: 10.1021/Acs.Langmuir.7B02565 |
0.421 |
|
| 2017 |
Site LD, Ciccotti G, Hartmann C. Partitioning a macroscopic system into independent subsystems Journal of Statistical Mechanics: Theory and Experiment. 2017: 083201. DOI: 10.1088/1742-5468/Aa75Db |
0.317 |
|
| 2017 |
Lauricella M, Ciccotti G, English NJ, Peters B, Meloni S. Mechanisms and Nucleation Rate of Methane Hydrate by Dynamical Nonequilibrium Molecular Dynamics The Journal of Physical Chemistry C. 121: 24223-24234. DOI: 10.1021/Acs.Jpcc.7B05754 |
0.405 |
|
| 2016 |
Hunt TA, Mogurampelly S, Ciccotti G, Pierleoni C, Ryckaert JP. Particle-Based Modeling of Living Actin Filaments in an Optical Trap. Polymers. 8. PMID 30974617 DOI: 10.3390/Polym8090343 |
0.691 |
|
| 2016 |
Koltai P, Ciccotti G, Schütte C. On metastability and Markov state models for non-stationary molecular dynamics. The Journal of Chemical Physics. 145: 174103. PMID 27825227 DOI: 10.1063/1.4966157 |
0.309 |
|
| 2016 |
Perilli A, Pierleoni C, Ciccotti G, Ryckaert JP. On the properties of a bundle of flexible actin filaments in an optical trap. The Journal of Chemical Physics. 144: 245102. PMID 27369544 DOI: 10.1063/1.4954186 |
0.306 |
|
| 2016 |
Breier RE, Selinger RL, Ciccotti G, Herminghaus S, Mazza MG. Spontaneous chiral symmetry breaking in collective active motion. Physical Review. E. 93: 022410. PMID 26986365 DOI: 10.1103/Physreve.93.022410 |
0.33 |
|
| 2016 |
Ferrario M, Bonella S, Ciccotti G. On the establishment of thermal diffusion in binary Lennard-Jones liquids European Physical Journal: Special Topics. 1-14. DOI: 10.1140/Epjst/E2016-60137-4 |
0.414 |
|
| 2016 |
Ciccotti G, Ferrario M. Non-equilibrium by molecular dynamics: a dynamical approach Molecular Simulation. 42: 1385-1400. DOI: 10.1080/08927022.2015.1121543 |
0.422 |
|
| 2015 |
Ciccotti G, Bonella S, Ferrario M, Pierleoni C. Probabilistic Derivation of Spatiotemporal Correlation Functions in the Hydrodynamic Limit. The Journal of Physical Chemistry. B. PMID 26720838 DOI: 10.1021/Acs.Jpcb.5B10066 |
0.364 |
|
| 2015 |
Chiodo L, Malliavin TE, Maragliano L, Cottone G, Ciccotti G. A Structural Model of the Human α7 Nicotinic Receptor in an Open Conformation. Plos One. 10: e0133011. PMID 26208301 DOI: 10.1371/Journal.Pone.0133011 |
0.543 |
|
| 2015 |
Lauricella M, Meloni S, Liang S, English NJ, Kusalik PG, Ciccotti G. Clathrate structure-type recognition: Application to hydrate nucleation and crystallisation. The Journal of Chemical Physics. 142: 244503. PMID 26133437 DOI: 10.1063/1.4922696 |
0.341 |
|
| 2015 |
Ciccotti G, Vanden-Eijnden E. The trees and the forest: Aims and objectives of molecular dynamics simulations European Physical Journal: Special Topics. 224: 2515-2518. DOI: 10.1140/Epjst/E2015-02537-1 |
0.401 |
|
| 2015 |
Meloni S, Ciccotti G. Free energies for rare events: Temperature accelerated MD and MC European Physical Journal: Special Topics. 224: 2389-2407. DOI: 10.1140/Epjst/E2015-02418-7 |
0.337 |
|
| 2015 |
Bonella S, Ciccotti G. An introduction to the problem of bridging quantum and classical dynamics European Physical Journal: Special Topics. 224: 2305-2320. DOI: 10.1140/Epjst/E2015-02413-0 |
0.363 |
|
| 2015 |
Beutier J, Vuilleumier R, Bonella S, Ciccotti G. Gas phase infrared spectra from quasi-classical Kubo time correlation functions Molecular Physics. DOI: 10.1080/00268976.2015.1064550 |
0.36 |
|
| 2014 |
Wang H, Schütte C, Ciccotti G, Delle Site L. Exploring the Conformational Dynamics of Alanine Dipeptide in Solution Subjected to an External Electric Field: A Nonequilibrium Molecular Dynamics Simulation. Journal of Chemical Theory and Computation. 10: 1376-86. PMID 26580357 DOI: 10.1021/Ct400993E |
0.384 |
|
| 2014 |
Pourali M, Meloni S, Magaletti F, Maghari A, Casciola CM, Ciccotti G. Relaxation of a steep density gradient in a simple fluid: comparison between atomistic and continuum modeling. The Journal of Chemical Physics. 141: 154107. PMID 25338881 DOI: 10.1063/1.4897977 |
0.406 |
|
| 2014 |
Selwa E, Huynh T, Ciccotti G, Maragliano L, Malliavin TE. Temperature-accelerated molecular dynamics gives insights into globular conformations sampled in the free state of the AC catalytic domain Proteins: Structure, Function and Bioinformatics. 82: 2483-2496. PMID 24863163 DOI: 10.1002/Prot.24612 |
0.374 |
|
| 2014 |
Naveh ZMH, Malliavin TE, Maragliano L, Cottone G, Ciccotti G. Conformational changes in acetylcholine binding protein investigated by temperature accelerated molecular dynamics Plos One. 9. PMID 24551117 DOI: 10.1371/Journal.Pone.0088555 |
0.369 |
|
| 2014 |
Ciccotti G, Ferrario M. Dynamical non-equilibrium molecular dynamics Entropy. 16: 233-257. DOI: 10.3390/E16010233 |
0.432 |
|
| 2014 |
Bonella S, Ciccotti G. Approximating time-dependent quantum statistical properties Entropy. 16: 86-109. DOI: 10.3390/E16010086 |
0.405 |
|
| 2014 |
Beutier J, Monteferrante M, Bonella S, Vuilleumier R, Ciccotti G. Gas phase infrared spectra via the phase integration quasi-classical method Molecular Simulation. 40: 196-207. DOI: 10.1080/08927022.2013.843776 |
0.379 |
|
| 2014 |
Gentile F, Monteferrante M, Chiodo L, Toma A, Coluccio ML, Ciccotti G, Di Fabrizio E. Electroless formation of silver nanoaggregates: An experimental and molecular dynamics approach Molecular Physics. 112: 1375-1388. DOI: 10.1080/00268976.2014.902518 |
0.558 |
|
| 2014 |
Lauricella M, Meloni S, English NJ, Peters B, Ciccotti G. Methane clathrate hydrate nucleation mechanism by advanced molecular simulations Journal of Physical Chemistry C. 118: 22847-22857. DOI: 10.1021/Jp5052479 |
0.352 |
|
| 2013 |
Geslin PA, Ciccotti G, Meloni S. An observable for vacancy characterization and diffusion in crystals. The Journal of Chemical Physics. 138: 144103. PMID 24981524 DOI: 10.1063/1.4796322 |
0.358 |
|
| 2013 |
Elena AM, Meloni S, Ciccotti G. Equilibrium and rate constants, and reaction mechanism of the HF dissociation in the HF(H2O)7 cluster by ab initio rare event simulations. The Journal of Physical Chemistry. A. 117: 13039-50. PMID 24256119 DOI: 10.1021/Jp406982H |
0.306 |
|
| 2013 |
Monteferrante M, Bonella S, Ciccotti G. Quantum dynamical structure factor of liquid neon via a quasiclassical symmetrized method. The Journal of Chemical Physics. 138: 054118. PMID 23406109 DOI: 10.1063/1.4789760 |
0.375 |
|
| 2013 |
Lucid J, Meloni S, MacKernan D, Spohr E, Ciccotti G. Probing the structures of hydrated nafion in different morphologies using temperature-accelerated molecular dynamics simulations Journal of Physical Chemistry C. 117: 774-782. DOI: 10.1021/Jp309038N |
0.407 |
|
| 2013 |
Selwa E, Laine E, Maragliano L, Chenal A, Ciccotti G, Ladant D, Malliavin TE. Interfering with the Host-Pathogen Interaction of Bordetella Pertussis Biophysical Journal. 104: 225a-226a. DOI: 10.1016/J.Bpj.2012.11.1273 |
0.322 |
|
| 2012 |
Poma A, Monteferrante M, Bonella S, Ciccotti G. The quantum free energy barrier for hydrogen vacancy diffusion in Na3AlH6. Physical Chemistry Chemical Physics : Pccp. 14: 15458-63. PMID 23064527 DOI: 10.1039/C2Cp42536J |
0.355 |
|
| 2012 |
Fritsch S, Poblete S, Junghans C, Ciccotti G, Delle Site L, Kremer K. Adaptive resolution molecular dynamics simulation through coupling to an internal particle reservoir. Physical Review Letters. 108: 170602. PMID 22680848 DOI: 10.1103/Physrevlett.108.170602 |
0.396 |
|
| 2012 |
Babiaczyk WI, Bonella S, Ciccotti G, Coluccio ML, Gentile F, Di Fabrizio E. Silver self aggregation in a nanodevice for enhanced Raman spectroscopy: experiments vs. simplified modeling via molecular dynamics. Nanoscale. 4: 2362-71. PMID 22395778 DOI: 10.1039/C2Nr30145H |
0.348 |
|
| 2012 |
Cottone G, Lattanzi G, Ciccotti G, Elber R. Multiphoton absorption of myoglobin-nitric oxide complex: relaxation by D-NEMD of a stationary state. The Journal of Physical Chemistry. B. 116: 3397-410. PMID 22356468 DOI: 10.1021/Jp212148X |
0.396 |
|
| 2011 |
Orlandini S, Meloni S, Ciccotti G. Hydrodynamics from statistical mechanics: combined dynamical-NEMD and conditional sampling to relax an interface between two immiscible liquids. Physical Chemistry Chemical Physics : Pccp. 13: 13177-81. PMID 21698337 DOI: 10.1039/C1Cp20778D |
0.41 |
|
| 2011 |
Agostini F, Vuilleumier R, Ciccotti G. Infrared spectroscopy and effective modes analysis of the protonated water dimer H+(H2O)2 at room temperature under H/D substitution Journal of Chemical Physics. 134. PMID 21361535 DOI: 10.1063/1.3521273 |
0.335 |
|
| 2011 |
Ciccotti G, Meloni S. Temperature accelerated Monte Carlo (TAMC): a method for sampling the free energy surface of non-analytical collective variables. Physical Chemistry Chemical Physics : Pccp. 13: 5952-9. PMID 21340075 DOI: 10.1039/C0Cp01335H |
0.374 |
|
| 2011 |
Jezierska-Mazzarello A, Panek JJ, Vuilleumier R, Koll A, Ciccotti G. Direct observation of the substitution effects on the hydrogen bridge dynamics in selected Schiff bases-A comparative molecular dynamics study Journal of Chemical Physics. 134. PMID 21261354 DOI: 10.1063/1.3528721 |
0.356 |
|
| 2011 |
Español P, de la Torre JA, Ferrario M, Ciccotti G. Coarse-graining stiff bonds European Physical Journal: Special Topics. 200: 107-129. DOI: 10.1140/Epjst/E2011-01521-1 |
0.362 |
|
| 2011 |
Hartmann C, Latorre JC, Ciccotti G. On two possible definitions of the free energy for collective variables European Physical Journal: Special Topics. 200: 73-89. DOI: 10.1140/Epjst/E2011-01519-7 |
0.388 |
|
| 2011 |
Monteferrante M, Bonella S, Ciccotti G. Linearized symmetrized quantum time correlation functions calculation via phase pre-averaging Molecular Physics. 109: 3015-3027. DOI: 10.1080/00268976.2011.619506 |
0.358 |
|
| 2011 |
Orlandini S, Meloni S, Ciccotti G. Hydrodynamics from dynamical non-equilibrium MD Aip Conference Proceedings. 1332: 77-95. DOI: 10.1063/1.3569488 |
0.426 |
|
| 2010 |
Bonella S, Monteferrante M, Pierleoni C, Ciccotti G. Path integral based calculations of symmetrized time correlation functions. I. The Journal of Chemical Physics. 133: 164104. PMID 21033772 DOI: 10.1063/1.3493448 |
0.343 |
|
| 2010 |
Babiaczyk WI, Bonella S, Guidoni L, Ciccotti G. Hydration structure of the quaternary ammonium cations. The Journal of Physical Chemistry. B. 114: 15018-28. PMID 21028872 DOI: 10.1021/Jp106282W |
0.34 |
|
| 2010 |
Maragliano L, Cottone G, Ciccotti G, Vanden-Eijnden E. Mapping the network of pathways of CO diffusion in myoglobin Journal of the American Chemical Society. 132: 1010-1017. PMID 20039718 DOI: 10.1021/Ja905671X |
0.34 |
|
| 2010 |
Jezierska-Mazzarello A, Vuilleumier R, Panek JJ, Ciccotti G. Molecular property investigations of an ortho-hydroxy Schiff base type compound with the first-principle molecular dynamics approach. The Journal of Physical Chemistry. B. 114: 242-53. PMID 20017543 DOI: 10.1021/Jp903501M |
0.354 |
|
| 2010 |
Bonella S, Ciccotti G, Kapral R. Linearization approximations and Liouville quantum-classical dynamics Chemical Physics Letters. 484: 399-404. DOI: 10.1016/J.Cplett.2009.11.056 |
0.329 |
|
| 2010 |
Maragliano L, Cottone G, Ciccotti G, Vanden-Eijnden E. Mapping Co Diffusion Paths in Myoglobin with the Single Sweep Method Biophysical Journal. 98: 572a-573a. DOI: 10.1016/J.Bpj.2009.12.3109 |
0.346 |
|
| 2009 |
Hartmann C, Schütte C, Kalibaeva G, Di Pierro M, Ciccotti G. Fast simulation of polymer chains. The Journal of Chemical Physics. 130: 144101. PMID 19368423 DOI: 10.1063/1.3110603 |
0.316 |
|
| 2009 |
Mareschal M, Vantieghem S, Mugnai ML, Caprara S, Ciccotti G, Pierleoni C. Compressible Convective Instability by Molecular Dynamics Progress of Theoretical Physics Supplement. 178: 15-23. DOI: 10.1143/Ptps.178.15 |
0.359 |
|
| 2009 |
Monteferrante M, Bonella S, Meloni S, Ciccotti G. Modified single sweep method for reconstructing free-energy landscapes Molecular Simulation. 35: 1116-1129. DOI: 10.1080/08927020903051598 |
0.308 |
|
| 2009 |
Mugnai ML, Caprara S, Ciccotti G, Pierleoni C, Mareschal M. Transient hydrodynamical behavior by dynamical nonequilibrium molecular dynamics: The formation of convective cells Journal of Chemical Physics. 131. DOI: 10.1063/1.3174392 |
0.353 |
|
| 2009 |
Venturoli M, Vanden-Eijnden E, Ciccotti G. Kinetics of phase transitions in two dimensional Ising models studied with the string method Journal of Mathematical Chemistry. 45: 188-222. DOI: 10.1007/S10910-008-9376-5 |
0.308 |
|
| 2009 |
Monteferrante M, Bonella S, Meloni S, Vanden-Eijnden E, Ciccotti G. Calculations of free energy barriers for local mechanisms of hydrogen diffusion in alanates Lecture Notes in Computational Science and Engineering. 68: 187-206. DOI: 10.1007/S10820-008-9097-X |
0.36 |
|
| 2008 |
Vanden-Eijnden E, Venturoli M, Ciccotti G, Elber R. On the assumptions underlying milestoning. The Journal of Chemical Physics. 129: 174102. PMID 19045328 DOI: 10.1063/1.2996509 |
0.348 |
|
| 2008 |
Palla PL, Pierleoni C, Ciccotti G. Bulk viscosity of the Lennard-Jones system at the triple point by dynamical nonequilibrium molecular dynamics. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 78: 021204. PMID 18850824 DOI: 10.1103/Physreve.78.021204 |
0.405 |
|
| 2008 |
Kernan DM, Ciccotti G, Kapral R. Trotter-based simulation of quantum-classical dynamics. The Journal of Physical Chemistry. B. 112: 424-32. PMID 18154283 DOI: 10.1021/Jp0761416 |
0.367 |
|
| 2008 |
Ciccotti G, Lelievre T, Vanden-Eijnden E. Projection of diffusions on submanifolds: Application to mean force computation Communications On Pure and Applied Mathematics. 61: 371-408. DOI: 10.1002/Cpa.20210 |
0.312 |
|
| 2007 |
Simon C, Ciccotti G, Klein ML. Computing the acidity of liquids via ab initio molecular dynamics. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 8: 2072-6. PMID 17722221 DOI: 10.1002/Cphc.200700250 |
0.489 |
|
| 2007 |
Agostini F, Caprara S, Ciccotti G. Do we have a consistent non-adiabatic quantum-classical mechanics? Epl. 78. DOI: 10.1209/0295-5075/78/30001 |
0.321 |
|
| 2007 |
Ferrario M, Ciccotti G, Binder K. Condensed matter theory by computer simulation: From materials to chemical biology Europhysics News. 38: 18-22. DOI: 10.1051/Epn:2007009 |
0.375 |
|
| 2007 |
Marry V, Ciccotti G. Trotter derived algorithms for molecular dynamics with constraints: Velocity Verlet revisited Journal of Computational Physics. 222: 428-440. DOI: 10.1016/J.Jcp.2006.07.033 |
0.319 |
|
| 2007 |
Ciccotti G, Coker DF, Kapral R. Quantum statistical dynamics with trajectories Springer Series in Chemical Physics. 83: 275-293. DOI: 10.1007/978-3-540-34460-5_12 |
0.372 |
|
| 2007 |
Simon C, Ciccotti G, Klein ML. Computing the acidity of liquids via Ab initio molecular dynamics Chemphyschem. 8: 2072-2076. DOI: 10.1002/cphc.200700250 |
0.396 |
|
| 2006 |
Causo MS, Ciccotti G, Bonella S, Vuilleumier R. An adiabatic linearized path integral approach for quantum time-correlation functions II: a cumulant expansion method for improving convergence. The Journal of Physical Chemistry. B. 110: 16026-34. PMID 16898760 DOI: 10.1021/Jp061725D |
0.364 |
|
| 2006 |
Maragliano L, Fischer A, Vanden-Eijnden E, Ciccotti G. String method in collective variables: minimum free energy paths and isocommittor surfaces. The Journal of Chemical Physics. 125: 24106. PMID 16848576 DOI: 10.1063/1.2212942 |
0.304 |
|
| 2006 |
Pizzitutti F, Giansanti A, Ballario P, Ornaghi P, Torreri P, Ciccotti G, Filetici P. The role of loop ZA and Pro371 in the function of yeast Gcn5p bromodomain revealed through molecular dynamics and experiment. Journal of Molecular Recognition : Jmr. 19: 1-9. PMID 16180204 DOI: 10.1002/Jmr.748 |
0.325 |
|
| 2006 |
Kapral R, Ciccotti G. Transport coefficients of quantum-classical systems Lecture Notes in Physics. 703: 519-551. DOI: 10.1007/3-540-35273-2_15 |
0.353 |
|
| 2005 |
Causo MS, Ciccotti G, Montemayor D, Bonella S, Coker DF. An adiabatic linearized path integral approach for quantum time correlation functions: electronic transport in metal-molten salt solutions. The Journal of Physical Chemistry. B. 109: 6855-65. PMID 16851772 DOI: 10.1021/Jp045208B |
0.338 |
|
| 2005 |
Ciccotti G, Kapral R, Vanden-Eijnden E. Blue moon sampling, vectorial reaction coordinates, and unbiased constrained dynamics. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 6: 1809-14. PMID 16144000 DOI: 10.1002/Cphc.200400669 |
0.401 |
|
| 2005 |
Costantini G, Marini Bettolo Marconi U, Kalibaeva G, Ciccotti G. The inelastic hard dimer gas: a nonspherical model for granular matter. The Journal of Chemical Physics. 122: 164505. PMID 15945691 DOI: 10.1063/1.1884999 |
0.417 |
|
| 2005 |
Cottone G, Giuffrida S, Ciccotti G, Cordone L. Molecular dynamics simulation of sucrose- and trehalose-coated carboxy-myoglobin Proteins: Structure, Function and Genetics. 59: 291-302. PMID 15723350 DOI: 10.1002/Prot.20414 |
0.34 |
|
| 2005 |
Costantini G, Marini Bettolo Marconi U, Kalibaeva G, Ciccotti G. The inelastic hard dimer gas: A nonspherical model for granular matter Journal of Chemical Physics. 122. DOI: 10.1063/1.1884999 |
0.306 |
|
| 2005 |
Kapral R, Ciccotti G. Molecular dynamics: An account of its evolution Theory and Applications of Computational Chemistry. 425-441. DOI: 10.1016/B978-044451719-7/50059-7 |
0.324 |
|
| 2004 |
Ciccotti G, Kalibaeva G. Deterministic and stochastic algorithms for mechanical systems under constraints Philosophical Transactions of the Royal Society a: Mathematical, Physical and Engineering Sciences. 362: 1583-1594. PMID 15306431 DOI: 10.1098/Rsta.2004.1400 |
0.326 |
|
| 2004 |
Maragliano L, Cottone G, Cordone L, Ciccotti G. Atomic Mean-Square Displacements in Proteins by Molecular Dynamics: A Case for Analysis of Variance Biophysical Journal. 86: 2765-2772. PMID 15111395 DOI: 10.1016/S0006-3495(04)74330-1 |
0.338 |
|
| 2004 |
Ciccotti G, Ferrario M. Blue moon approach to rare events Molecular Simulation. 30: 787-793. DOI: 10.1080/0892702042000270214 |
0.341 |
|
| 2004 |
Maragliano L, Ferrario M, Ciccotti G. Effective binding force calculation in dimeric proteins Molecular Simulation. 30: 807-816. DOI: 10.1080/0892702042000270205 |
0.338 |
|
| 2004 |
Ciccotti G, Kalibaeva G. Simulation of a diatomic liquid using hard spheres model Journal of Statistical Physics. 115: 701-714. DOI: 10.1023/B:Joss.0000019823.05483.Ae |
0.379 |
|
| 2003 |
Coluzza I, Sprik M, Ciccotti G. Constrained reaction coordinate dynamics for systems with constraints Molecular Physics. 101: 2885-2894. DOI: 10.1080/00268970310001592746 |
0.399 |
|
| 2003 |
Kalibaeva G, Ferrario M, Ciccotti G. Constant pressure-constant temperature molecular dynamics: A correct constrained NPT ensemble using the molecular virial Molecular Physics. 101: 765-778. DOI: 10.1080/0026897021000044025 |
0.421 |
|
| 2003 |
Suffritti GB, Demontis P, Ciccotti G, Kopelevich DI, Chang HC. Comment on "does lattice vibration drive diffusion in zeolites?" [J. Chem. Phys. 114, 3776 (2001)] (multiple letters) Journal of Chemical Physics. 118: 3439-3442. DOI: 10.1063/1.1538182 |
0.35 |
|
| 2003 |
Sergi A, Mac Kernan D, Ciccotti G, Kapral R. Simulating quantum dynamics in classical environments Theoretical Chemistry Accounts. 110: 49-58. DOI: 10.1007/S00214-003-0456-0 |
0.383 |
|
| 2002 |
MacKernan D, Kapral R, Ciccotti G. Sequential short-time propagation of quantum-classical dynamics Journal of Physics Condensed Matter. 14: 9069-9076. DOI: 10.1088/0953-8984/14/40/301 |
0.356 |
|
| 2002 |
Ferrario M, Ciccotti G, Spohr E, Cartailler T, Turq P. Solubility of KF in water by molecular dynamics using the Kirkwood integration method Journal of Chemical Physics. 117: 4947-4953. DOI: 10.1063/1.1498820 |
0.402 |
|
| 2002 |
Sergi A, Ciccotti G, Falconi M, Desideri A, Ferrario M. Effective binding force calculation in a dimeric protein by molecular dynamics simulation Journal of Chemical Physics. 116: 6329-6338. DOI: 10.1063/1.1457445 |
0.418 |
|
| 2002 |
Kernan DM, Ciccotti G, Kapral R. Surface-hopping dynamics of a spin-boson system Journal of Chemical Physics. 116: 2346-2353. DOI: 10.1063/1.1433502 |
0.35 |
|
| 2001 |
Cottone G, Cordone L, Ciccotti G. Molecular dynamics simulation of carboxy-myoglobin embedded in a trehalose-water matrix Biophysical Journal. 80: 931-938. PMID 11159460 DOI: 10.1016/S0006-3495(01)76072-9 |
0.394 |
|
| 2001 |
White TO, Ciccotti G, Hansen JP. Brownian dynamics with constraints Molecular Physics. 99: 2023-2036. DOI: 10.1080/00268970110090854 |
0.379 |
|
| 2001 |
Perronace A, Simon JM, Rousseau B, Ciccotti G. Flux expressions and NEMD perturbations for models of semi-flexible molecules Molecular Physics. 99: 1139-1149. DOI: 10.1080/00268970110042839 |
0.387 |
|
| 2001 |
Nielsen S, Kapral R, Ciccotti G. Statistical mechanics of quantum-classical systems Journal of Chemical Physics. 115: 5805-5815. DOI: 10.1063/1.1400129 |
0.326 |
|
| 2001 |
Tuckerman ME, Liu Y, Ciccotti G, Martyna GJ. Non-Hamiltonian molecular dynamics: Generalizing Hamiltonian phase space principles to non-Hamiltonian systems Journal of Chemical Physics. 115: 1678-1702. DOI: 10.1063/1.1378321 |
0.373 |
|
| 2001 |
Ciccotti G, Martyna GJ, Melchionna S, Tuckerman ME. Constrained isothermal-isobaric molecular dynamics with full atomic virial Journal of Physical Chemistry B. 105: 6710-6715. DOI: 10.1021/Jp010601S |
0.383 |
|
| 2000 |
Nielsen S, Kapral R, Ciccotti G. Mixed quantum-classical surface hopping dynamics Journal of Chemical Physics. 112: 6543-6553. DOI: 10.1063/1.481225 |
0.364 |
|
| 2000 |
Nielsen S, Kapral R, Ciccotti G. Non-adiabatic dynamics in mixed quantum-classical systems Journal of Statistical Physics. 101: 225-242. DOI: 10.1023/A:1026458004345 |
0.353 |
|
| 2000 |
Ciccotti G, Ferrario M. Rare events by constrained molecular dynamics Journal of Molecular Liquids. 89: 1-18. DOI: 10.1016/S0167-7322(00)90001-1 |
0.365 |
|
| 1999 |
Kapral R, Ciccotti G. Mixed quantum-classical dynamics The Journal of Chemical Physics. 110: 8919-8929. DOI: 10.1063/1.478811 |
0.326 |
|
| 1999 |
Ciccotti G, Pierleoni C, Capuani F, Filinov VS. Wigner approach to the semiclassical dynamics of a quantum many-body system: The dynamic scattering function of 4He Computer Physics Communications. 121: 452-459. DOI: 10.1016/S0010-4655(99)00381-1 |
0.35 |
|
| 1998 |
Falconi M, Desideri A, Cupane A, Leone M, Ciccotti G, Peterson ES, Friedman JM, Gambacurta A, Ascoli F. Structural and dynamic properties of the homodimeric hemoglobin from Scapharca inaequivalvis Thr-72-->Ile mutant: molecular dynamics simulation, low temperature visible absorption spectroscopy, and resonance Raman spectroscopy studies. Biophysical Journal. 75: 2489-503. PMID 9788944 DOI: 10.1016/S0006-3495(98)77693-3 |
0.349 |
|
| 1998 |
Sprik M, Ciccotti G. Free energy from constrained molecular dynamics Journal of Chemical Physics. 109: 7737-7744. DOI: 10.1063/1.477419 |
0.419 |
|
| 1998 |
Palma A, Pasquarello A, Ciccotti G, Car R. Cu++ and Li+ interaction with polyethylene oxide by ab initio molecular dynamics Journal of Chemical Physics. 108: 9933-9936. DOI: 10.1063/1.476432 |
0.323 |
|
| 1997 |
Ferrario M, Fiorino A, Ciccotti G. Long-time tails in two-dimensional fluids by molecular dynamics Physica a: Statistical Mechanics and Its Applications. 240: 268-276. DOI: 10.1016/S0378-4371(97)00150-7 |
0.355 |
|
| 1997 |
Cozzini S, Rull LF, Ciccotti G, Paolini GV. Intrinsic frame transport for a model of nematic liquid crystal Physica a: Statistical Mechanics and Its Applications. 240: 173-187. DOI: 10.1016/S0378-4371(97)00139-8 |
0.374 |
|
| 1996 |
Melchionna S, Ciccotti G, Holian BL. Comment on ‘‘Constant pressure molecular dynamics algorithms’’ [J. Chem. Phys. 101, 4177 (1994)] The Journal of Chemical Physics. 105: 346-347. DOI: 10.1063/1.471879 |
0.408 |
|
| 1996 |
Laria D, Kapral R, Estrin D, Ciccotti G. Molecular dynamics study of solvation effects on acid dissociation in aprotic media Journal of Chemical Physics. 104: 6560-6568. DOI: 10.1063/1.471375 |
0.361 |
|
| 1996 |
Melchionna S, Barteri M, Ciccotti G. Molecular dynamics of microperoxidases in aqueous and nonaqueous solutions Journal of Physical Chemistry. 100: 19241-19250. DOI: 10.1021/Jp9607273 |
0.355 |
|
| 1995 |
Luo H, Ciccotti G, Mareschal M, Meyer M, Zappoli B. Thermal relaxation of supercritical fluids by equilibrium molecular dynamics Physical Review E. 51: 2013-2021. DOI: 10.1103/Physreve.51.2013 |
0.387 |
|
| 1995 |
Melchionna S, Barteri M, Ciccotti G. Molecular dynamics study of a monomeric heme undecapeptide of cytochrome c Journal of Computer-Aided Materials Design. 2: 9-22. DOI: 10.1007/Bf00701678 |
0.377 |
|
| 1994 |
Laria D, Ciccotti G, Ferrario M, Kapral R. Activation free energy for proton transfer in solution Chemical Physics. 180: 181-189. DOI: 10.1016/0301-0104(93)00002-E |
0.396 |
|
| 1994 |
Ferrario M, Laria D, Ciccotti G, Kapral R. Quantum effects on the solvent contribution to the activation free energy Journal of Molecular Liquids. 61: 37-47. DOI: 10.1016/0167-7322(94)00752-7 |
0.31 |
|
| 1993 |
Valeria Paolini G, Ciccotti G, Ferrario M. Simulation of site-site soft-core liquid crystal models Molecular Physics. 80: 297-312. DOI: 10.1080/00268979300102271 |
0.31 |
|
| 1993 |
Depaepe JM, Ryckaert JP, Paci E, Ciccotti G. Sampling of molecular conformations by molecular dynamics techniques Molecular Physics. 79: 515-522. DOI: 10.1080/00268979300101411 |
0.364 |
|
| 1993 |
Melchionna S, Ciccotti G, Holian BL. Hoover npt dynamics for systems varying in shape and size Molecular Physics. 78: 533-544. DOI: 10.1080/00268979300100371 |
0.399 |
|
| 1992 |
Loose W, Ciccotti G. Temperature and temperature control in nonequilibrium-molecular-dynamics simulations of the shear flow of dense liquids Physical Review A. 45: 3859-3866. DOI: 10.1103/Physreva.45.3859 |
0.361 |
|
| 1992 |
Paci E, Ciccotti G. Vacancy migration rates by molecular dynamics with constraints Journal of Physics: Condensed Matter. 4: 2173-2184. DOI: 10.1088/0953-8984/4/9/011 |
0.384 |
|
| 1992 |
Laria D, Ciccotti G, Ferrario M, Kapral R. Molecular‐dynamics study of adiabatic proton‐transfer reactions in solution Journal of Chemical Physics. 97: 378-388. DOI: 10.1063/1.463582 |
0.335 |
|
| 1991 |
Ferrario M, Ciccotti G, Holian BL, Ryckaert JP. Shear-rate dependence of the viscosity of the Lennard-Jones liquid at the triple point Physical Review A. 44: 6936-6939. DOI: 10.1103/Physreva.44.6936 |
0.321 |
|
| 1991 |
Paci E, Ciccotti G, Ferrario M, Kapral R. Activation energies by molecular dynamics with constraints Chemical Physics Letters. 176: 581-587. DOI: 10.1016/0009-2614(91)90259-C |
0.396 |
|
| 1990 |
Massobrio C, Pontikis V, Ciccotti G. Non-Equilibrium Constant Temperature Molecular Dynamics Study of the Atomic Diffusion in Glasses Defect and Diffusion Forum. 281-288. DOI: 10.4028/Www.Scientific.Net/Ddf.66-69.281 |
0.365 |
|
| 1990 |
Ciccotti G, Ferrario M, Hynes JT, Kapral R. Dynamics of ion pair interconversion in a polar solvent The Journal of Chemical Physics. 93: 7137-7147. DOI: 10.1063/1.459437 |
0.355 |
|
| 1989 |
Massobrio C, Pontikis V, Ciccotti G. Diffusion in the Lennard-Jones glass model studied by equilibrium and nonequilibrium molecular dynamics Physical Review B. 39: 2640-2653. DOI: 10.1103/Physrevb.39.2640 |
0.397 |
|
| 1989 |
Ryckaert JP, Bellemans A, Ciccotti G, Paolini GV. Evaluation of transport coefficients of simple fluids by molecular dynamics: Comparison of Green-Kubo and nonequilibrium approaches for shear viscosity Physical Review A. 39: 259-267. DOI: 10.1103/Physreva.39.259 |
0.352 |
|
| 1989 |
Vogelsang R, Hoheisel C, Sindzingre P, Ciccotti G, Frenkel D. Computation of partial enthalpies of various Lennard-Jones model mixtures by NPT molecular dynamics Journal of Physics: Condensed Matter. 1: 957-963. DOI: 10.1088/0953-8984/1/5/012 |
0.393 |
|
| 1989 |
Zichi DA, Ciccotti G, Hynes JT, Ferrario M. Molecular dynamics simulation of electron-transfer reactions in solution Journal of Physical Chemistry. 93: 6261-6265. DOI: 10.1021/J100354A001 |
0.376 |
|
| 1989 |
Carter EA, Ciccotti G, Hynes JT, Kapral R. Constrained reaction coordinate dynamics for the simulation of rare events Chemical Physics Letters. 156: 472-477. DOI: 10.1016/S0009-2614(89)87314-2 |
0.356 |
|
| 1989 |
Sindzingre P, Massobrio C, Ciccotti G, Frenkel D. Calculation of partial enthalpies of an argon-krypton mixture by NPT molecular dynamics Chemical Physics. 129: 213-224. DOI: 10.1016/0301-0104(89)80007-2 |
0.413 |
|
| 1988 |
Massobrio C, Pontikis V, Ciccotti G. Non Linear Mass Transport in an Amorphous Model System Subjected to an External Perturbation: A Non-Equilibrium Molecular Dynamics Study Solid State Phenomena. 225-226. DOI: 10.4028/Www.Scientific.Net/Ssp.3-4.225 |
0.342 |
|
| 1988 |
Massobrio C, Pontikis V, Ciccotti G. Molecular-dynamics study of the atomic diffusion in glasses induced by an external perturbation Epl. 5: 677-682. DOI: 10.1209/0295-5075/5/8/002 |
0.399 |
|
| 1988 |
Ryckaert JP, Bellemans A, Ciccotti G, Paolini GV. Shear-rate dependence of the viscosity of simple fluids by nonequilibrium molecular dynamics Physical Review Letters. 60: 128-131. DOI: 10.1103/Physrevlett.60.128 |
0.342 |
|
| 1987 |
Ciccotti G, Hoover WG, Massobrio C, Paolini GV. Dense-fluid transport coefficients via the constrained-subtraction technique. Physical Review. A. 36: 3471-3473. PMID 9899273 DOI: 10.1103/Physreva.36.3471 |
0.321 |
|
| 1987 |
Ciccotti G, Ferrario M, Memeo E, Meyer M. Structural transition on cooling of plastic adamantane: A molecular-dynamics study Physical Review Letters. 59: 2574-2577. DOI: 10.1103/Physrevlett.59.2574 |
0.352 |
|
| 1987 |
Vogelsang R, Hoheisel C, Paolini GV, Ciccotti G. Soret coefficient of isotopic Lennard-Jones mixtures and the Ar-Kr system as determined by equilibrium molecular-dynamics calculations Physical Review A. 36: 3964-3974. DOI: 10.1103/Physreva.36.3964 |
0.366 |
|
| 1987 |
Vogelsang R, Hoheisel C, Ciccotti G. Thermal conductivity of the Lennard-Jones liquid by molecular dynamics calculations The Journal of Chemical Physics. 86: 6371-6375. DOI: 10.1063/1.452424 |
0.388 |
|
| 1987 |
Sindzingre P, Ciccotti G, Massobrio C, Frenkel D. Partial enthalpies and related quantities in mixtures from computer simulation Chemical Physics Letters. 136: 35-41. DOI: 10.1016/0009-2614(87)87294-9 |
0.348 |
|
| 1986 |
Rosato V, Pontikis V, Ciccotti G. COOPERATIVE PREMELTING EFFECTS ON A (110) FCC SURFACE: A MOLECULAR DYNAMICS STUDY Materials Research Society Symposia Proceedings. 63: 241-246. DOI: 10.1557/Proc-63-241 |
0.306 |
|
| 1986 |
Rosato V, Ciccotti G, Pontikis V. Molecular-dynamics study of surface premelting effects Physical Review B. 33: 1860-1870. DOI: 10.1103/Physrevb.33.1860 |
0.321 |
|
| 1986 |
Ryckaert JP, Ciccotti G. Andersen’s canonical-ensemble molecular dynamics for molecules with constraints Molecular Physics. 58: 1125-1136. DOI: 10.1080/00268978600101851 |
0.396 |
|
| 1986 |
Ciccotti G, Ryckaert JP. Molecular dynamics simulation of rigid molecules Computer Physics Reports. 4: 346-392. DOI: 10.1016/0167-7977(86)90022-5 |
0.447 |
|
| 1985 |
Meyer M, Ciccotti G. Molecular dynamics simulation of plastic adamantine: I. Structural properties Molecular Physics. 56: 1235-1248. DOI: 10.1080/00268978500103031 |
0.327 |
|
| 1984 |
Trozzi C, Ciccotti G. Stationary nonequilibrium states by molecular dynamics. II. Newton's law Physical Review A. 29: 916-925. DOI: 10.1103/Physreva.29.916 |
0.392 |
|
| 1984 |
Guillope M, Ciccotti G, Pontikis V. Relations between intergranular diffusion and structure: A molecular dynamics study Surface Science. 144: 67-76. DOI: 10.1016/0039-6028(84)90704-0 |
0.335 |
|
| 1983 |
Ciccotti G, Guillopé M, Pontikis V. High-angle grain-boundary premelting transition: A molecular-dynamics study Physical Review B. 27: 5576-5585. DOI: 10.1103/Physrevb.27.5576 |
0.341 |
|
| 1982 |
Tenenbaum A, Ciccotti G, Gallico R. Stationary nonequilibrium states by molecular dynamics. Fourier's law Physical Review A. 25: 2778-2787. DOI: 10.1103/Physreva.25.2778 |
0.389 |
|
| 1982 |
Ciccotti G, Ferrario M, Ryckaert JP. Computer simulation of the generalized brownian motion II. An argon particle in argon fluid Molecular Physics. 46: 875-889. DOI: 10.1080/00268978200101651 |
0.368 |
|
| 1982 |
Ciccotti G, Ferrario M, Ryckaert JP. Molecular dynamics of rigid systems in cartesian coordinatesa general formulation Molecular Physics. 47: 1253-1264. DOI: 10.1080/00268978200100942 |
0.411 |
|
| 1982 |
Ryckaert JP, Ciccotti G. Introduction of Andersen's demon in the molecular dynamics of systems with constraints The Journal of Chemical Physics. 78: 7368-7374. DOI: 10.1063/1.444728 |
0.419 |
|
| 1981 |
Ryckaert JP, Bellemans A, Ciccotti G. The rotation-translation coupling in diatomic molecules Molecular Physics. 44: 979-996. DOI: 10.1080/00268978100102931 |
0.363 |
|
| 1981 |
Ciccotti G, Ryckaert JP. On the derivation of the generalized Langevin equation for interacting Brownian particles Journal of Statistical Physics. 26: 73-82. DOI: 10.1007/Bf01106787 |
0.367 |
|
| 1980 |
Ciccotti G, Ryckaert JP. Computer simulation of the generalized brownian motion I. The scalar case Molecular Physics. 40: 141-159. DOI: 10.1080/00268978000101351 |
0.354 |
|
| 1980 |
Ciccotti G, Tenenbaum A. Canonical ensemble and nonequilibrium states by molecular dynamics Journal of Statistical Physics. 23: 767-772. DOI: 10.1007/Bf01008518 |
0.376 |
|
| 1979 |
Ciccotti G, Jacucci G, McDonald IR. "Thought-experiments" by molecular dynamics Journal of Statistical Physics. 21: 1-22. DOI: 10.1007/Bf01011477 |
0.446 |
|
| 1977 |
Ryckaert JP, Ciccotti G, Berendsen HJC. Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes Journal of Computational Physics. 23: 327-341. DOI: 10.1016/0021-9991(77)90098-5 |
0.412 |
|
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