| Year |
Citation |
Score |
| 2018 |
Wang L, Berne BJ. Efficient sampling of puckering states of monosaccharides through replica exchange with solute tempering and bond softening. The Journal of Chemical Physics. 149: 072306. PMID 30134707 DOI: 10.1063/1.5024389 |
0.679 |
|
| 2017 |
Tiwary P, Berne BJ. Predicting reaction coordinates in energy landscapes with diffusion anisotropy. The Journal of Chemical Physics. 147: 152701. PMID 29055314 DOI: 10.1063/1.4983727 |
0.609 |
|
| 2017 |
Abel R, Wang L, Harder ED, Berne BJ, Friesner RA. Advancing Drug Discovery through Enhanced Free Energy Calculations. Accounts of Chemical Research. PMID 28677954 DOI: 10.1021/Acs.Accounts.7B00083 |
0.792 |
|
| 2017 |
Tiwary P, Mondal J, Berne BJ. How and when does an anticancer drug leave its binding site? Science Advances. 3: e1700014. PMID 28580424 DOI: 10.1126/Sciadv.1700014 |
0.702 |
|
| 2017 |
Berkovich R, Mondal J, Paster I, Berne BJ. Simulated Force Quench Dynamics Shows GB1 Protein is Not a Two State Folder. The Journal of Physical Chemistry. B. PMID 28453938 DOI: 10.1021/Acs.Jpcb.7B00610 |
0.573 |
|
| 2017 |
Mondal J, Berkovich R, Berne B. Is Protein Single Molecule Dynamics under Force Described by Two or More States? Biophysical Journal. 112: 31a. DOI: 10.1016/J.Bpj.2016.11.201 |
0.577 |
|
| 2016 |
Berne BJ, Fourkas JT, Walker RA, Weeks JD. Nitriles at Silica Interfaces Resemble Supported Lipid Bilayers. Accounts of Chemical Research. PMID 27525616 DOI: 10.1021/Acs.Accounts.6B00169 |
0.558 |
|
| 2016 |
Tiwary P, Berne BJ. How wet should be the reaction coordinate for ligand unbinding? The Journal of Chemical Physics. 145: 054113. PMID 27497545 DOI: 10.1063/1.4959969 |
0.617 |
|
| 2016 |
Clark AJ, Tiwary P, Borrelli K, Feng S, Miller EB, Abel R, Friesner RA, Berne BJ. Prediction of Protein-Ligand Binding Poses via a Combination of Induced Fit Docking and Metadynamics Simulations. Journal of Chemical Theory and Computation. PMID 27145262 DOI: 10.1021/Acs.Jctc.6B00201 |
0.673 |
|
| 2016 |
Tiwary P, Berne BJ. Kramers turnover: From energy diffusion to spatial diffusion using metadynamics. The Journal of Chemical Physics. 144: 134103. PMID 27059558 DOI: 10.1063/1.4944577 |
0.581 |
|
| 2016 |
Mondal J, Tiwary P, Berne BJ. How a kinase inhibitor withstands Gatekeeper residue mutations. Journal of the American Chemical Society. PMID 26954686 DOI: 10.1021/Jacs.6B01232 |
0.658 |
|
| 2016 |
Tiwary P, Berne BJ. Spectral gap optimization of order parameters for sampling complex molecular systems. Proceedings of the National Academy of Sciences of the United States of America. PMID 26929365 DOI: 10.1073/Pnas.1600917113 |
0.603 |
|
| 2015 |
Tiwary P, Mondal J, Morrone JA, Berne BJ. Role of water and steric constraints in the kinetics of cavity-ligand unbinding. Proceedings of the National Academy of Sciences of the United States of America. PMID 26371312 DOI: 10.1073/Pnas.1516652112 |
0.715 |
|
| 2015 |
Mondal J, Halverson D, Li IT, Stirnemann G, Walker GC, Berne BJ. How osmolytes influence hydrophobic polymer conformations: A unified view from experiment and theory. Proceedings of the National Academy of Sciences of the United States of America. 112: 9270-5. PMID 26170324 DOI: 10.1073/Pnas.1511780112 |
0.569 |
|
| 2015 |
Wang L, Wu Y, Deng Y, Kim B, Pierce L, Krilov G, Lupyan D, Robinson S, Dahlgren MK, Greenwood J, Romero DL, Masse C, Knight JL, Steinbrecher T, Beuming T, ... ... Berne BJ, et al. Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field. Journal of the American Chemical Society. 137: 2695-703. PMID 25625324 DOI: 10.1021/Ja512751Q |
0.781 |
|
| 2015 |
Mondal J, Halverson D, Li ITS, Stirnemann G, Walker GC, Berne BJ. How osmolytes influence hydrophobic polymer conformations: A unified view from experiment and theory Proceedings of the National Academy of Sciences of the United States of America. 112: 9270-9275. DOI: 10.1073/pnas.1511780112 |
0.417 |
|
| 2015 |
Popa I, Rivas-Pardo JA, Eckels EC, Valle-Orero J, Kahn TB, Berkovich R, Stirnemann G, Chen H, Fernandez VI, Berne BJ, Yan J, Fernandez JM. Revisiting the Free Energy of Modular Proteins under Force Biophysical Journal. 108: 355a. DOI: 10.1016/J.Bpj.2014.11.1944 |
0.656 |
|
| 2015 |
Mondal J, Friesner R, Berne BJ. Role of Desolvation in Thermodynamics and Kinetics of Ligand Binding to a Protein Biophysical Journal. 108: 12a. DOI: 10.1016/J.Bpj.2014.11.093 |
0.64 |
|
| 2014 |
Mondal J, Friesner RA, Berne BJ. Role of Desolvation in Thermodynamics and Kinetics of Ligand Binding to a Kinase. Journal of Chemical Theory and Computation. 10: 5696-5705. PMID 25516727 DOI: 10.1021/Ct500584N |
0.639 |
|
| 2014 |
Stirnemann G, Kang SG, Zhou R, Berne BJ. How force unfolding differs from chemical denaturation. Proceedings of the National Academy of Sciences of the United States of America. 111: 3413-8. PMID 24550471 DOI: 10.1073/Pnas.1400752111 |
0.528 |
|
| 2014 |
Nistor RA, Markland TE, Berne BJ. Interface-limited growth of heterogeneously nucleated ice in supercooled water. The Journal of Physical Chemistry. B. 118: 752-60. PMID 24393086 DOI: 10.1021/Jp408832B |
0.655 |
|
| 2014 |
Giganti D, Stirnemann G, Yan K, Berne B, Fernandez J. Disulfide Bonds are Allosteric Regulator of Mechanical Stability Biophysical Journal. 106: 449a-450a. DOI: 10.1016/J.Bpj.2013.11.2548 |
0.304 |
|
| 2013 |
Mondal J, Morrone JA, Berne BJ. How hydrophobic drying forces impact the kinetics of molecular recognition. Proceedings of the National Academy of Sciences of the United States of America. 110: 13277-82. PMID 23901110 DOI: 10.1073/Pnas.1312529110 |
0.585 |
|
| 2013 |
Mondal J, Stirnemann G, Berne BJ. When does trimethylamine N-oxide fold a polymer chain and urea unfold it? The Journal of Physical Chemistry. B. 117: 8723-32. PMID 23800089 DOI: 10.1021/Jp405609J |
0.522 |
|
| 2013 |
Stirnemann G, Giganti D, Fernandez JM, Berne BJ. Elasticity, structure, and relaxation of extended proteins under force. Proceedings of the National Academy of Sciences of the United States of America. 110: 3847-52. PMID 23407163 DOI: 10.1073/Pnas.1300596110 |
0.342 |
|
| 2012 |
Li J, Morrone JA, Berne BJ. Are hydrodynamic interactions important in the kinetics of hydrophobic collapse? The Journal of Physical Chemistry. B. 116: 11537-44. PMID 22931395 DOI: 10.1021/Jp307466R |
0.429 |
|
| 2012 |
Berkovich R, Hermans RI, Popa I, Stirnemann G, Garcia-Manyes S, Berne BJ, Fernandez JM. Rate limit of protein elastic response is tether dependent. Proceedings of the National Academy of Sciences of the United States of America. 109: 14416-21. PMID 22895787 DOI: 10.1073/Pnas.1212167109 |
0.664 |
|
| 2012 |
Markland TE, Berne BJ. Unraveling quantum mechanical effects in water using isotopic fractionation. Proceedings of the National Academy of Sciences of the United States of America. 109: 7988-91. PMID 22566650 DOI: 10.1073/Pnas.1203365109 |
0.655 |
|
| 2012 |
Markland TE, Morrone JA, Miyazaki K, Berne BJ, Reichman DR, Rabani E. Theory and simulations of quantum glass forming liquids. The Journal of Chemical Physics. 136: 074511. PMID 22360252 DOI: 10.1063/1.3684881 |
0.753 |
|
| 2012 |
Wang L, Berne BJ, Friesner RA. On achieving high accuracy and reliability in the calculation of relative protein-ligand binding affinities. Proceedings of the National Academy of Sciences of the United States of America. 109: 1937-42. PMID 22308365 DOI: 10.1073/Pnas.1114017109 |
0.744 |
|
| 2012 |
Morrone JA, Li J, Berne BJ. Interplay between hydrodynamics and the free energy surface in the assembly of nanoscale hydrophobes. The Journal of Physical Chemistry. B. 116: 378-89. PMID 22142269 DOI: 10.1021/Jp209568N |
0.396 |
|
| 2012 |
Wang L, Berne BJ, Friesner RA. Ligand binding to protein-binding pockets with wet and dry regions (Proceedings of the National Academy of Sciences (2011) 108, 4 (1326-1330) DOI: 10.1073/pnas.1016793108) Proceedings of the National Academy of Sciences of the United States of America. 109: 9220. DOI: 10.1073/pnas.1207504109 |
0.384 |
|
| 2012 |
Cheng L, Morrone JA, Berne BJ. Structure and dynamics of acetonitrile confined in a silica nanopore Journal of Physical Chemistry C. 116: 9582-9593. DOI: 10.1021/Jp301007K |
0.603 |
|
| 2011 |
Wang L, Friesner RA, Berne BJ. Replica exchange with solute scaling: a more efficient version of replica exchange with solute tempering (REST2). The Journal of Physical Chemistry. B. 115: 9431-8. PMID 21714551 DOI: 10.1021/Jp204407D |
0.733 |
|
| 2011 |
Zhou R, Li J, Hua L, Yang Z, Berne BJ. Comment on "urea-mediated protein denaturation: a consensus view". The Journal of Physical Chemistry. B. 115: 1323-6; discussion 1. PMID 21247088 DOI: 10.1021/Jp105160A |
0.759 |
|
| 2011 |
Morrone JA, Markland TE, Ceriotti M, Berne BJ. Efficient multiple time scale molecular dynamics: Using colored noise thermostats to stabilize resonances. The Journal of Chemical Physics. 134: 014103. PMID 21218993 DOI: 10.1063/1.3518369 |
0.659 |
|
| 2011 |
Wang L, Berne BJ, Friesner RA. Ligand binding to protein-binding pockets with wet and dry regions. Proceedings of the National Academy of Sciences of the United States of America. 108: 1326-30. PMID 21205906 DOI: 10.1073/Pnas.1016793108 |
0.717 |
|
| 2011 |
Markland TE, Morrone JA, Berne BJ, Miyazaki K, Rabani E, Reichman DR. Quantum fluctuations can promote or inhibit glass formation Nature Physics. 7: 134-137. DOI: 10.1038/Nphys1865 |
0.643 |
|
| 2011 |
Alegre-Cebollada J, Li J, Berne BJ, Fernández JM. Dynamics of Thiol/Disulfide Exchange Within a Single Protein Biophysical Journal. 100: 480a. DOI: 10.1016/J.Bpj.2010.12.2813 |
0.305 |
|
| 2010 |
Morrone JA, Zhou R, Berne BJ. Molecular Dynamics with Multiple Time Scales: How to Avoid Pitfalls. Journal of Chemical Theory and Computation. 6: 1798-804. PMID 26615840 DOI: 10.1021/Ct100054K |
0.569 |
|
| 2010 |
Abel R, Wang L, Friesner RA, Berne BJ. A displaced-solvent functional analysis of model hydrophobic enclosures. Journal of Chemical Theory and Computation. 6: 2924-2934. PMID 21135914 DOI: 10.1021/Ct100215C |
0.738 |
|
| 2010 |
Wang L, Friesner RA, Berne BJ. Hydrophobic interactions in model enclosures from small to large length scales: non-additivity in explicit and implicit solvent models. Faraday Discussions. 146: 247-62; discussion 2. PMID 21043426 DOI: 10.1039/B925521B |
0.738 |
|
| 2010 |
Li J, Fernandez JM, Berne BJ. Water's role in the force-induced unfolding of ubiquitin. Proceedings of the National Academy of Sciences of the United States of America. 107: 19284-9. PMID 20974922 DOI: 10.1073/Pnas.1013159107 |
0.349 |
|
| 2010 |
Hu Z, Cheng L, Berne BJ. First passage time distribution in stochastic processes with moving and static absorbing boundaries with application to biological rupture experiments. The Journal of Chemical Physics. 133: 034105. PMID 20649306 DOI: 10.1063/1.3456556 |
0.497 |
|
| 2010 |
Kuo TL, Garcia-Manyes S, Li J, Barel I, Lu H, Berne BJ, Urbakh M, Klafter J, Fernández JM. Probing static disorder in Arrhenius kinetics by single-molecule force spectroscopy. Proceedings of the National Academy of Sciences of the United States of America. 107: 11336-40. PMID 20534507 DOI: 10.1073/Pnas.1006517107 |
0.347 |
|
| 2010 |
Wang L, Friesner RA, Berne BJ. Competition of electrostatic and hydrophobic interactions between small hydrophobes and model enclosures. The Journal of Physical Chemistry. B. 114: 7294-301. PMID 20443643 DOI: 10.1021/Jp100772W |
0.741 |
|
| 2010 |
Young T, Hua L, Huang X, Abel R, Friesner R, Berne BJ. Dewetting transitions in protein cavities. Proteins. 78: 1856-69. PMID 20225258 DOI: 10.1002/Prot.22699 |
0.781 |
|
| 2010 |
Morrone JA, Zhou R, Berne BJ. Molecular dynamics with multiple time scales: How to avoid pitfalls Journal of Chemical Theory and Computation. 6: 1798-1804. DOI: 10.1021/ct100054k |
0.47 |
|
| 2009 |
Wang L, Abel R, Friesner RA, Berne BJ. Thermodynamic properties of liquid water: an application of a nonparametric approach to computing the entropy of a neat fluid. Journal of Chemical Theory and Computation. 5: 1462-1473. PMID 19851475 DOI: 10.1021/Ct900078K |
0.746 |
|
| 2009 |
Perez-Jimenez R, Li J, Kosuri P, Sanchez-Romero I, Wiita AP, Rodriguez-Larrea D, Chueca A, Holmgren A, Miranda-Vizuete A, Becker K, Cho SH, Beckwith J, Gelhaye E, Jacquot JP, Gaucher EA, ... ... Berne BJ, et al. Diversity of chemical mechanisms in thioredoxin catalysis revealed by single-molecule force spectroscopy. Nature Structural & Molecular Biology. 16: 890-6. PMID 19597482 DOI: 10.1038/Nsmb.1627 |
0.308 |
|
| 2009 |
Dougan L, Li J, Badilla CL, Berne BJ, Fernandez JM. Single homopolypeptide chains collapse into mechanically rigid conformations. Proceedings of the National Academy of Sciences of the United States of America. 106: 12605-10. PMID 19549822 DOI: 10.1073/Pnas.0900678106 |
0.315 |
|
| 2009 |
Zangi R, Zhou R, Berne BJ. Urea's action on hydrophobic interactions. Journal of the American Chemical Society. 131: 1535-41. PMID 19123816 DOI: 10.1021/Ja807887G |
0.535 |
|
| 2009 |
Berne BJ, Weeks JD, Zhou R. Dewetting and hydrophobic interaction in physical and biological systems. Annual Review of Physical Chemistry. 60: 85-103. PMID 18928403 DOI: 10.1146/Annurev.Physchem.58.032806.104445 |
0.638 |
|
| 2009 |
Ilan B, Florio GM, Werblowsky TL, Müller T, Hybertsen MS, Berne BJ, Flynn GW. Solvent effects on the self-assembly of 1-bromoeicosane on graphite. part II. theory Journal of Physical Chemistry C. 113: 3641-3649. DOI: 10.1021/Jp809218R |
0.784 |
|
| 2009 |
Florio GM, Ilan B, Müller T, Baker TA, Rothman A, Werblowsky TL, Berne BJ, Flynn GW. Solvent effects on the self-assembly of 1-bromoeicosane on graphite. part I. scanning tunneling microscopy Journal of Physical Chemistry C. 113: 3631-3640. DOI: 10.1021/Jp809216W |
0.773 |
|
| 2009 |
Hua L, Zangi R, Berne BJ. Hydrophobic interactions and dewetting between plates with hydrophobic and hydrophilic domains Journal of Physical Chemistry C. 113: 5244-5253. DOI: 10.1021/Jp8088758 |
0.742 |
|
| 2009 |
Perez-Jimenez R, Li J, Kosuri P, Berne BJ, Fernandez JM. Chemical Diversity and Origin of Thioredoxin Catalysis Revealed by Force-clamp Spectroscopy Biophysical Journal. 96: 643a. DOI: 10.1016/J.Bpj.2008.12.3402 |
0.303 |
|
| 2008 |
Paramore S, Cheng L, Berne BJ. A Systematic Comparison of Pairwise and Many-Body Silica Potentials. Journal of Chemical Theory and Computation. 4: 1698-708. PMID 26620176 DOI: 10.1021/Ct800244Q |
0.55 |
|
| 2008 |
Hua L, Zhou R, Thirumalai D, Berne BJ. Urea denaturation by stronger dispersion interactions with proteins than water implies a 2-stage unfolding. Proceedings of the National Academy of Sciences of the United States of America. 105: 16928-33. PMID 18957546 DOI: 10.1073/Pnas.0808427105 |
0.793 |
|
| 2008 |
Ilan B, Florio GM, Hybertsen MS, Berne BJ, Flynn GW. Scanning tunneling microscopy images of alkane derivatives on graphite: role of electronic effects. Nano Letters. 8: 3160-5. PMID 18798685 DOI: 10.1021/Nl8014186 |
0.523 |
|
| 2008 |
Gräter F, Heider P, Zangi R, Berne BJ. Dissecting entropic coiling and poor solvent effects in protein collapse. Journal of the American Chemical Society. 130: 11578-9. PMID 18693720 DOI: 10.1021/Ja802341Q |
0.59 |
|
| 2008 |
Krone MG, Hua L, Soto P, Zhou R, Berne BJ, Shea JE. Role of water in mediating the assembly of Alzheimer amyloid-beta Abeta16-22 protofilaments. Journal of the American Chemical Society. 130: 11066-72. PMID 18661994 DOI: 10.1021/Ja8017303 |
0.773 |
|
| 2008 |
Zangi R, Berne BJ. Temperature dependence of dimerization and dewetting of large-scale hydrophobes: a molecular dynamics study. The Journal of Physical Chemistry. B. 112: 8634-44. PMID 18582012 DOI: 10.1021/Jp802135C |
0.358 |
|
| 2008 |
Abel R, Young T, Farid R, Berne BJ, Friesner RA. Role of the active-site solvent in the thermodynamics of factor Xa ligand binding. Journal of the American Chemical Society. 130: 2817-31. PMID 18266362 DOI: 10.1021/Ja0771033 |
0.512 |
|
| 2008 |
Zhou R, Eleftheriou M, Hon CC, Germain RS, Royyuru AK, Berne BJ. Massively parallel molecular dynamics simulations of lysozyme unfolding Ibm Journal of Research and Development. 52: 19-30. DOI: 10.1147/Rd.521.0019 |
0.558 |
|
| 2008 |
Florio GM, Werblowsky TL, Ilan B, Müller T, Berne BJ, Flynn GW. Chain-length effects on the self-assembly of short 1-bromoalkane and n-alkane monolayers on graphite Journal of Physical Chemistry C. 112: 18067-18075. DOI: 10.1021/Jp8064689 |
0.773 |
|
| 2008 |
Paramore S, Cheng L, Berne BJ. A systematic comparison of pairwise and many-body silica potentials Journal of Chemical Theory and Computation. 4: 1698-1708. DOI: 10.1021/ct800244q |
0.416 |
|
| 2007 |
Wiita AP, Perez-Jimenez R, Walther KA, Gräter F, Berne BJ, Holmgren A, Sanchez-Ruiz JM, Fernandez JM. Probing the chemistry of thioredoxin catalysis with force. Nature. 450: 124-7. PMID 17972886 DOI: 10.1038/Nature06231 |
0.567 |
|
| 2007 |
Hua L, Huang X, Liu P, Zhou R, Berne BJ. Nanoscale dewetting transition in protein complex folding. The Journal of Physical Chemistry. B. 111: 9069-77. PMID 17608515 DOI: 10.1021/Jp0704923 |
0.792 |
|
| 2007 |
Walther KA, Gräter F, Dougan L, Badilla CL, Berne BJ, Fernandez JM. Signatures of hydrophobic collapse in extended proteins captured with force spectroscopy. Proceedings of the National Academy of Sciences of the United States of America. 104: 7916-21. PMID 17470816 DOI: 10.1073/Pnas.0702179104 |
0.577 |
|
| 2007 |
Kannappan K, Werblowsky TL, Rim KT, Berne BJ, Flynn GW. An experimental and theoretical study of the formation of nanostructures of self-assembled cyanuric acid through hydrogen bond networks on graphite. The Journal of Physical Chemistry. B. 111: 6634-42. PMID 17455975 DOI: 10.1021/Jp0706984 |
0.78 |
|
| 2007 |
Huang X, Hagen M, Kim B, Friesner RA, Zhou R, Berne BJ. Replica exchange with solute tempering: efficiency in large scale systems. The Journal of Physical Chemistry. B. 111: 5405-10. PMID 17439169 DOI: 10.1021/Jp068826W |
0.773 |
|
| 2007 |
Zhou R, Eleftheriou M, Royyuru AK, Berne BJ. Destruction of long-range interactions by a single mutation in lysozyme. Proceedings of the National Academy of Sciences of the United States of America. 104: 5824-9. PMID 17389393 DOI: 10.1073/Pnas.0701249104 |
0.505 |
|
| 2007 |
Zangi R, Hagen M, Berne BJ. Effect of ions on the hydrophobic interaction between two plates. Journal of the American Chemical Society. 129: 4678-86. PMID 17378564 DOI: 10.1021/Ja068305M |
0.626 |
|
| 2007 |
Hagen M, Kim B, Liu P, Friesner RA, Berne BJ. Serial replica exchange. The Journal of Physical Chemistry. B. 111: 1416-23. PMID 17249714 DOI: 10.1021/Jp064479E |
0.744 |
|
| 2007 |
Young T, Abel R, Kim B, Berne BJ, Friesner RA. Motifs for molecular recognition exploiting hydrophobic enclosure in protein-ligand binding. Proceedings of the National Academy of Sciences of the United States of America. 104: 808-13. PMID 17204562 DOI: 10.1073/Pnas.0610202104 |
0.562 |
|
| 2007 |
Han B, Berne BJ, Flynn GW. Molecular dynamics simulation studies of self-assembly of racemic (R)/(S)-2-bromohexadecanoic acid on a graphite surface: Enantio-pure or enantio-mixed domains? Journal of Physical Chemistry C. 111: 18243-18250. DOI: 10.1021/Jp075673J |
0.533 |
|
| 2006 |
Florio GM, Klare JE, Pasamba MO, Werblowsky TL, Hyers M, Berne BJ, Hybertsen MS, Nuckolls C, Flynn GW. Frustrated ostwald ripening in self-assembled monolayers of cruciform pi-systems. Langmuir : the Acs Journal of Surfaces and Colloids. 22: 10003-8. PMID 17106992 DOI: 10.1021/La0617199 |
0.774 |
|
| 2006 |
Liu P, Huang X, Zhou R, Berne BJ. Hydrophobic aided replica exchange: an efficient algorithm for protein folding in explicit solvent. The Journal of Physical Chemistry. B. 110: 19018-22. PMID 16986898 DOI: 10.1021/Jp060365R |
0.675 |
|
| 2006 |
Li Y, Krilov G, Berne BJ. Elastic bag model for molecular dynamics simulations of solvated systems: application to liquid water and solvated peptides. The Journal of Physical Chemistry. B. 110: 13256-63. PMID 16805640 DOI: 10.1021/Jp057532S |
0.731 |
|
| 2006 |
Hua L, Huang X, Zhou R, Berne BJ. Dynamics of water confined in the interdomain region of a multidomain protein. The Journal of Physical Chemistry. B. 110: 3704-11. PMID 16494427 DOI: 10.1021/Jp055399Y |
0.798 |
|
| 2005 |
Harder E, Kim B, Friesner RA, Berne BJ. Efficient Simulation Method for Polarizable Protein Force Fields: Application to the Simulation of BPTI in Liquid Water. Journal of Chemical Theory and Computation. 1: 169-80. PMID 26641127 DOI: 10.1021/Ct049914S |
0.784 |
|
| 2005 |
Kim B, Young T, Harder E, Friesner RA, Berne BJ. Structure and dynamics of the solvation of bovine pancreatic trypsin inhibitor in explicit water: a comparative study of the effects of solvent and protein polarizability. The Journal of Physical Chemistry. B. 109: 16529-38. PMID 16853101 DOI: 10.1021/Jp051569V |
0.764 |
|
| 2005 |
Florio GM, Werblowsky TL, Müller T, Berne BJ, Flynn GW. Self-assembly of small polycyclic aromatic hydrocarbons on graphite: a combined scanning tunneling microscopy and theoretical approach. The Journal of Physical Chemistry. B. 109: 4520-32. PMID 16851528 DOI: 10.1021/Jp046458V |
0.798 |
|
| 2005 |
Huang X, Zhou R, Berne BJ. Drying and hydrophobic collapse of paraffin plates. The Journal of Physical Chemistry. B. 109: 3546-52. PMID 16851392 DOI: 10.1021/Jp045520L |
0.647 |
|
| 2005 |
Liu P, Harder E, Berne BJ. Hydrogen-bond dynamics in the air-water interface. The Journal of Physical Chemistry. B. 109: 2949-55. PMID 16851308 DOI: 10.1021/Jp046807L |
0.742 |
|
| 2005 |
Li Y, Krilov G, Berne BJ. Elastic bag model for molecular dynamics simulations of solvated systems: application to liquid argon. The Journal of Physical Chemistry. B. 109: 463-70. PMID 16851037 DOI: 10.1021/Jp046852T |
0.738 |
|
| 2005 |
Huang X, Margulis CJ, Li Y, Berne BJ. Why is the partial molar volume of CO2 so small when dissolved in a room temperature ionic liquid? Structure and dynamics of CO2 dissolved in [Bmim+] [PF6(-)]. Journal of the American Chemical Society. 127: 17842-51. PMID 16351115 DOI: 10.1021/Ja055315Z |
0.754 |
|
| 2005 |
Rabani E, Krilov G, Reichman DR, Berne BJ. Transport properties of normal liquid helium: comparison of various methodologies. The Journal of Chemical Physics. 123: 184506. PMID 16292913 DOI: 10.1063/1.2109927 |
0.789 |
|
| 2005 |
Banks JL, Beard HS, Cao Y, Cho AE, Damm W, Farid R, Felts AK, Halgren TA, Mainz DT, Maple JR, Murphy R, Philipp DM, Repasky MP, Zhang LY, Berne BJ, et al. Integrated Modeling Program, Applied Chemical Theory (IMPACT). Journal of Computational Chemistry. 26: 1752-80. PMID 16211539 DOI: 10.1002/Jcc.20292 |
0.748 |
|
| 2005 |
Liu P, Kim B, Friesner RA, Berne BJ. Replica exchange with solute tempering: a method for sampling biological systems in explicit water. Proceedings of the National Academy of Sciences of the United States of America. 102: 13749-54. PMID 16172406 DOI: 10.1073/Pnas.0506346102 |
0.631 |
|
| 2005 |
Liu P, Huang X, Zhou R, Berne BJ. Observation of a dewetting transition in the collapse of the melittin tetramer. Nature. 437: 159-62. PMID 16136146 DOI: 10.1038/Nature03926 |
0.672 |
|
| 2005 |
Harder E, Eaves JD, Tokmakoff A, Berne BJ. Polarizable molecules in the vibrational spectroscopy of water. Proceedings of the National Academy of Sciences of the United States of America. 102: 11611-6. PMID 16081533 DOI: 10.1073/Pnas.0505206102 |
0.73 |
|
| 2005 |
Cho AE, Guallar V, Berne BJ, Friesner R. Importance of accurate charges in molecular docking: quantum mechanical/molecular mechanical (QM/MM) approach. Journal of Computational Chemistry. 26: 915-31. PMID 15841474 DOI: 10.1002/Jcc.20222 |
0.516 |
|
| 2005 |
Müller T, Werblowsky TL, Florio GM, Berne BJ, Flynn GW. Ultra-high vacuum scanning tunneling microscopy and theoretical studies of 1-halohexane monolayers on graphite. Proceedings of the National Academy of Sciences of the United States of America. 102: 5315-22. PMID 15758073 DOI: 10.1073/Pnas.0409576102 |
0.799 |
|
| 2005 |
Berne BJ. Chemical theory and computation Proceedings of the National Academy of Sciences of the United States of America. 102: 6647. DOI: 10.1073/Pnas.0503208102 |
0.371 |
|
| 2005 |
Harder E, Kim B, Friesner RA, Berne BJ. Efficient simulation method for polarizable protein force fields: Application to the simulation of BPTI in liquid water Journal of Chemical Theory and Computation. 1: 169-180. DOI: 10.1021/ct049914s |
0.746 |
|
| 2004 |
Zhou R, Huang X, Margulis CJ, Berne BJ. Hydrophobic collapse in multidomain protein folding. Science (New York, N.Y.). 305: 1605-9. PMID 15361621 DOI: 10.1126/Science.1101176 |
0.804 |
|
| 2004 |
Bernacki K, Hetenyi B, Berne BJ. Multiple "time step" Monte Carlo simulations: application to charged systems with Ewald summation. The Journal of Chemical Physics. 121: 44-50. PMID 15260521 DOI: 10.1063/1.1755195 |
0.8 |
|
| 2004 |
Huang X, Margulis CJ, Berne BJ. Reply to the comment on "do molecules as small as neopentane induce a hydrophobic response similar to that of large hydrophobic surfaces? Journal of Physical Chemistry B. 108: 9373-9374. DOI: 10.1021/Jp040154R |
0.753 |
|
| 2004 |
Zhou R, Krilov G, Berne BJ. Comment on "can a continuum solvent model reproduce the free energy landscape of a β-hairpin folding in water?" The Poisson-Boltzmann equation Journal of Physical Chemistry B. 108: 7528-7530. DOI: 10.1021/Jp037812C |
0.739 |
|
| 2004 |
Liu P, Harder E, Berne BJ. On the calculation of diffusion coefficients in confined fluids and interfaces with an application to the liquid-vapor interface of water Journal of Physical Chemistry B. 108: 6595-6602. DOI: 10.1021/Jp0375057 |
0.753 |
|
| 2004 |
Liu P, Harder E, Berne BJ. On the Calculation of Diffusion Coefficients in Confined Fluids and Interfaces with an Application to the Liquid−Vapor Interface of Water† The Journal of Physical Chemistry B. 108: 6595-6602. DOI: 10.1021/jp0375057 |
0.655 |
|
| 2004 |
Kaminski GA, Stern HA, Berne BJ, Friesner RA. Development of an accurate and robust polarizable molecular mechanics force field from ab initio quantum chemistry Journal of Physical Chemistry A. 108: 621-627. DOI: 10.1021/Jp0301103 |
0.739 |
|
| 2003 |
Huang X, Margulis CJ, Berne BJ. Dewetting-induced collapse of hydrophobic particles. Proceedings of the National Academy of Sciences of the United States of America. 100: 11953-8. PMID 14507993 DOI: 10.1073/Pnas.1934837100 |
0.788 |
|
| 2003 |
Liu P, Berne BJ. Quantum path minimization: An efficient method for global optimization Journal of Chemical Physics. 118: 2999-3005. DOI: 10.1063/1.1527919 |
0.468 |
|
| 2003 |
Huang X, Margulis CJ, Berne BJ. Do molecules as small as neopentane induce a hydrophobic response similar to that of large hydrophobic surfaces? Journal of Physical Chemistry B. 107: 11742-11748. DOI: 10.1021/Jp030652K |
0.782 |
|
| 2002 |
Kaminski GA, Stern HA, Berne BJ, Friesner RA, Cao YX, Murphy RB, Zhou R, Halgren TA. Development of a polarizable force field for proteins via ab initio quantum chemistry: first generation model and gas phase tests. Journal of Computational Chemistry. 23: 1515-31. PMID 12395421 DOI: 10.1002/Jcc.10125 |
0.792 |
|
| 2002 |
Zhou R, Berne BJ. Can a continuum solvent model reproduce the free energy landscape of a beta -hairpin folding in water? Proceedings of the National Academy of Sciences of the United States of America. 99: 12777-82. PMID 12242327 DOI: 10.1073/Pnas.142430099 |
0.54 |
|
| 2002 |
Rabani E, Reichman DR, Krilov G, Berne BJ. The calculation of transport properties in quantum liquids using the maximum entropy numerical analytic continuation method: application to liquid para-hydrogen. Proceedings of the National Academy of Sciences of the United States of America. 99: 1129-33. PMID 11830656 DOI: 10.1073/Pnas.261540698 |
0.782 |
|
| 2002 |
Hetényi B, Bernacki K, Berne BJ. Multiple “time step” Monte Carlo The Journal of Chemical Physics. 117: 8203-8207. DOI: 10.1063/1.1512645 |
0.704 |
|
| 2002 |
Margulis CJ, Stern HA, Berne BJ. Computer simulation of a "green chemistry" room-temperature ionic solvent Journal of Physical Chemistry B. 106: 12017-12021. DOI: 10.1021/Jp021392U |
0.803 |
|
| 2002 |
Margulis CJ, Guallar V, Sim E, Friesner RA, Berne BJ. A new semiempirical approach to study ground and excited states of metal complexes in biological systems Journal of Physical Chemistry B. 106: 8038-8046. DOI: 10.1021/Jp020705I |
0.781 |
|
| 2002 |
Margulis CJ, Stern HA, Berne BJ. Helix unfolding and intramolecular hydrogen bond dynamics in small α-helices in explicit solvent Journal of Physical Chemistry B. 106: 10748-10752. DOI: 10.1021/Jp0205158 |
0.794 |
|
| 2002 |
Xu H, Stern HA, Berne BJ. Can water polarizability be ignored in hydrogen bond kinetics? Journal of Physical Chemistry B. 106: 2054-2060. DOI: 10.1021/Jp013426O |
0.767 |
|
| 2001 |
Zhou R, Berne BJ, Germain R. The free energy landscape for beta hairpin folding in explicit water. Proceedings of the National Academy of Sciences of the United States of America. 98: 14931-6. PMID 11752441 DOI: 10.1073/Pnas.201543998 |
0.545 |
|
| 2001 |
Allen F, Almasi G, Andreoni W, Beece D, Berne BJ, Bright A, Brunheroto J, Cascaval C, Castanos J, Coteus P, Crumley P, Curioni A, Denneau M, Donath W, Eleftheriou M, et al. Blue Gene: A vision for protein science using a petaflop supercomputer Ibm Systems Journal. 40: 310-327. DOI: 10.1147/sj.402.0310 |
0.589 |
|
| 2001 |
Stern HA, Berne BJ. Quantum effects in liquid water: Path-integral simulations of a flexible and polarizable ab initio model Journal of Chemical Physics. 115: 7622-7628. DOI: 10.1063/1.1407287 |
0.712 |
|
| 2001 |
Zhou R, Harder E, Xu H, Berne BJ. Efficient multiple time step method for use with Ewald and particle mesh Ewald for large biomolecular systems Journal of Chemical Physics. 115: 2348-2358. DOI: 10.1063/1.1385159 |
0.806 |
|
| 2001 |
Stern HA, Rittner F, Berne BJ, Friesner RA. Combined fluctuating charge and polarizable dipole models: Application to a five-site water potential function Journal of Chemical Physics. 115: 2237-2251. DOI: 10.1063/1.1376165 |
0.746 |
|
| 2001 |
Hetényi B, Berne BJ. Ground state of the quantum anisotropic planar rotor model: a finite size scaling study of the orientational order-disorder phase transition Journal of Chemical Physics. 114: 3674-3682. DOI: 10.1063/1.1337858 |
0.353 |
|
| 2001 |
Krilov G, Sim E, Berne BJ. Quantum time correlation functions from complex time Monte Carlo simulations: A maximum entropy approach Journal of Chemical Physics. 114: 1075-1088. DOI: 10.1063/1.1331613 |
0.717 |
|
| 2001 |
Xu H, Berne BJ. Hydrogen-bond kinetics in the solvation shell of a polypeptide Journal of Physical Chemistry B. 105: 11929-11932. DOI: 10.1021/Jp012749H |
0.628 |
|
| 2001 |
Sim E, Krilov G, Berne BJ. Quantum rate constants from short-time dynamics: An analytic continuation approach Journal of Physical Chemistry A. 105: 2824-2833. DOI: 10.1021/Jp004307W |
0.717 |
|
| 2001 |
Lee YH, Berne BJ. Quantum thermal annealing with renormalization: Application to a frustrated model protein Journal of Physical Chemistry A. 105: 459-464. DOI: 10.1021/Jp002589U |
0.536 |
|
| 2001 |
Krilov G, Sim E, Berne BJ. On the bayesian approach to calculating time correlation functions in quantum systems; reaction dynamics and spectroscopy Chemical Physics. 268: 21-24. DOI: 10.1016/S0301-0104(01)00287-7 |
0.687 |
|
| 2000 |
Stolovitzky G, Berne BJ. Catalytic tempering: A method for sampling rough energy landscapes by Monte Carlo. Proceedings of the National Academy of Sciences of the United States of America. 97: 11164-9. PMID 11027326 DOI: 10.1073/Pnas.97.21.11164 |
0.314 |
|
| 2000 |
Rabani E, Gezelter JD, Berne BJ. Rabani, gezelter, and berne reply: Physical Review Letters. 85: 467. PMID 10991311 DOI: 10.1103/Physrevlett.85.467 |
0.604 |
|
| 2000 |
Xu H, Berne BJ. Multicanonical jump walk annealing: An efficient method for geometric optimization Journal of Chemical Physics. 112: 2701-2708. DOI: 10.1063/1.480844 |
0.626 |
|
| 2000 |
Rabani E, Krilov G, Berne BJ. Quantum mechanical canonical rate theory: A new approach based on the reactive flux and numerical analytic continuation methods Journal of Chemical Physics. 112: 2605-2614. DOI: 10.1063/1.480834 |
0.719 |
|
| 2000 |
Lee YH, Berne BJ. Global Optimization: Quantum Thermal Annealing with Path Integral Monte Carlo Journal of Physical Chemistry A. 104: 86-95. DOI: 10.1021/Jp991868I |
0.545 |
|
| 2000 |
Berne BJ. Perspective on "Statistical mechanics of isomerization dynamics in liquids and the transition state approximation" Theoretical Chemistry Accounts. 103: 335-336. DOI: 10.1007/978-3-662-10421-7_53 |
0.383 |
|
| 2000 |
Lee YH, Berne BJ. Renormalization approach to quantum thermal annealing Annalen Der Physik (Leipzig). 9: 668-678. DOI: 10.1002/1521-3889(200010)9:9/10<668::Aid-Andp668>3.0.Co;2-J |
0.329 |
|
| 1999 |
Rabani E, Gezelter JD, Berne BJ. Direct observation of stretched-exponential relaxation in low-temperature Lennard-Jones systems using the cage correlation function Physical Review Letters. 82: 3649-3652. DOI: 10.1103/Physrevlett.82.3649 |
0.678 |
|
| 1999 |
Krilov G, Berne BJ. Real time quantum correlation functions. II. Maximum entropy numerical analytic continuation of path integral Monte Carlo and centroid molecular dynamics data Journal of Chemical Physics. 111: 9147-9156. DOI: 10.1063/1.480028 |
0.726 |
|
| 1999 |
Krilov G, Berne BJ. Real time quantum correlation functions. I. Centroid molecular dynamics of anharmonic systems Journal of Chemical Physics. 111: 9140-9146. DOI: 10.1063/1.479829 |
0.725 |
|
| 1999 |
Xu H, Berne BJ. Multicanonical jump walking: A method for efficiently sampling rough energy landscapes Journal of Chemical Physics. 110: 10299-10306. DOI: 10.1063/1.478963 |
0.63 |
|
| 1999 |
Hetényi B, Rabani E, Berne BJ. Path-integral diffusion Monte Carlo: Calculation of observables of many-body systems in the ground state Journal of Chemical Physics. 110: 6143-6153. DOI: 10.1063/1.478520 |
0.342 |
|
| 1999 |
Daniel Gezelter J, Rabani E, Berne BJ. Calculating the hopping rate for diffusion in molecular liquids: CS2 Journal of Chemical Physics. 110: 3444-3452. DOI: 10.1063/1.478211 |
0.338 |
|
| 1999 |
Banks JL, Kaminski GA, Zhou R, Mainz DT, Berne BJ, Friesner RA. Parametrizing a polarizable force field from ab initio data. I. The fluctuating point charge model The Journal of Chemical Physics. 110: 741-754. DOI: 10.1063/1.478043 |
0.636 |
|
| 1999 |
Rabani E, Egorov SA, Berne BJ. Classical Approximation to Nonradiative Electronic Relaxation in Condensed Phase Systems Journal of Physical Chemistry A. 103: 9539-9544. DOI: 10.1021/Jp992189A |
0.303 |
|
| 1999 |
Egorov SA, Rabani E, Berne BJ. On the adequacy of mixed quantum-classical dynamics in condensed phase systems Journal of Physical Chemistry B. 103: 10978-10991. DOI: 10.1021/Jp9921349 |
0.319 |
|
| 1999 |
Stuart SJ, Berne BJ. Surface curvature effects in the aqueous ionic solvation of the chloride ion Journal of Physical Chemistry A. 103: 10300-10307. DOI: 10.1021/Jp991671Q |
0.634 |
|
| 1999 |
Stuart SJ, Berne BJ. Surface Curvature Effects in the Aqueous Ionic Solvation of the Chloride Ion The Journal of Physical Chemistry A. 103: 10300-10307. DOI: 10.1021/jp991671q |
0.564 |
|
| 1999 |
Stern HA, Kaminski GA, Banks JL, Zhou R, Berne BJ, Friesner RA. Fluctuating charge, polarizable dipole, and combined models: Parameterization from ab initio quantum chemistry Journal of Physical Chemistry B. 103: 4730-4737. DOI: 10.1021/Jp984498R |
0.764 |
|
| 1998 |
Gallicchio E, Egorov SA, Berne BJ. On the application of numerical analytic continuation methods to the study of quantum mechanical vibrational relaxation processes Journal of Chemical Physics. 109: 7745-7755. DOI: 10.1063/1.477420 |
0.651 |
|
| 1998 |
Gezelter JD, Rabani E, Berne BJ. Response to “Comment on a critique of the instantaneous normal mode (INM) approach to diffusion” [J. Chem. Phys. 109, 4693 (1998)] The Journal of Chemical Physics. 109: 4695-4696. DOI: 10.1063/1.477081 |
0.651 |
|
| 1998 |
Liu YP, Kim K, Berne BJ, Friesner RA, Rick SW. Constructing ab initio force fields for molecular dynamics simulations Journal of Chemical Physics. 108: 4739-4755. DOI: 10.1063/1.475886 |
0.575 |
|
| 1998 |
Egorov SA, Rabani E, Berne BJ. Vibronic spectra in condensed matter: A comparison of exact quantum mechanical and various semiclassical treatments for harmonic baths Journal of Chemical Physics. 108: 1407-1422. DOI: 10.1063/1.475512 |
0.344 |
|
| 1998 |
Berne BJ, Borkovec M. Classical theories of reaction dynamics: Transition state theory, spatial diffusion controlled reactions, and the energy diffusion limit Journal of the Chemical Society - Faraday Transactions. 94: 2717-2723. DOI: 10.1039/A805781H |
0.557 |
|
| 1998 |
Rabani E, Berne BJ. Energy dissipation in nonlinear systems coupled to a bath: On the use of perturbative maps Journal of Physical Chemistry A. 102: 9380-9389. DOI: 10.1021/Jp9814653 |
0.313 |
|
| 1998 |
Hummer G, Pratt LR, García AE, Garde S, Berne BJ, Rick SW. Reply to Comment on “Electrostatic Potentials and Free Energies of Solvation of Polar and Charged Molecules” The Journal of Physical Chemistry B. 102: 3841-3843. DOI: 10.1021/Jp980145G |
0.301 |
|
| 1997 |
Berne BJ, Straub JE. Novel methods of sampling phase space in the simulation of biological systems. Current Opinion in Structural Biology. 7: 181-9. PMID 9094324 DOI: 10.1016/S0959-440X(97)80023-1 |
0.582 |
|
| 1997 |
Figueirido F, Levy RM, Zhou R, Berne BJ. Erratum: “Large scale simulation of macromolecules in solution: Combining the periodic fast multipole method with multiple time step integrators” [J. Chem. Phys. 106, 9835 (1997)] The Journal of Chemical Physics. 107: 7002-7002. DOI: 10.1063/1.475334 |
0.63 |
|
| 1997 |
Egorov SA, Gallicchio E, Berne BJ. The simulation of electronic absorption spectrum of a chromophore coupled to a condensed phase environment: Maximum entropy versus singular value decomposition approaches Journal of Chemical Physics. 107: 9312-9318. DOI: 10.1063/1.475227 |
0.628 |
|
| 1997 |
Egorov SA, Gallicchio E, Berne BJ. The simulation of electronic absorption spectrum of a chromophore coupled to a condensed phase environment: Maximum entropy versus singular value decomposition approaches The Journal of Chemical Physics. 107: 9312-9318. DOI: 10.1063/1.475227 |
0.567 |
|
| 1997 |
Zhou R, Berne BJ. Smart walking: A new method for Boltzmann sampling of protein conformations Journal of Chemical Physics. 107: 9185-9196. DOI: 10.1063/1.475210 |
0.303 |
|
| 1997 |
Zhou R, Berne BJ. Smart walking: A new method for Boltzmann sampling of protein conformations The Journal of Chemical Physics. 107: 9185-9196. DOI: 10.1063/1.475210 |
0.425 |
|
| 1997 |
Rabani E, Gezelter JD, Berne BJ. Calculating the hopping rate for self-diffusion on rough potential energy surfaces: Cage correlations Journal of Chemical Physics. 107: 6867-6876. DOI: 10.1063/1.474927 |
0.689 |
|
| 1997 |
Gezelter JD, Rabani E, Berne BJ. Can imaginary instantaneous normal mode frequencies predict barriers to self-diffusion? Journal of Chemical Physics. 107: 4618-4627. DOI: 10.1063/1.474822 |
0.671 |
|
| 1997 |
Müser MH, Berne BJ. Circumventing the pathological behavior of path-integral Monte Carlo for systems with Coulomb potentials Journal of Chemical Physics. 107: 571-575. DOI: 10.1063/1.474442 |
0.321 |
|
| 1997 |
Egorov SA, Berne BJ. Vibrational energy relaxation in the condensed phases: Quantum vs classical bath for multiphonon processes Journal of Chemical Physics. 107: 6050-6061. DOI: 10.1063/1.474273 |
0.346 |
|
| 1997 |
Figueirido F, Levy RM, Zhou R, Berne BJ. Large scale simulation of macromolecules in solution: Combining the periodic fast multipole method with multiple time step integrators Journal of Chemical Physics. 106: 9835-9849. DOI: 10.1063/1.474115 |
0.546 |
|
| 1997 |
Figueirido F, Levy RM, Zhou R, Berne BJ. Large scale simulation of macromolecules in solution: Combining the periodic fast multipole method with multiple time step integrators The Journal of Chemical Physics. 106: 9835-9849. DOI: 10.1063/1.474115 |
0.589 |
|
| 1997 |
Bader JS, Cortis CM, Berne BJ. Solvation and reorganization energies in polarizable molecular and continuum solvents Journal of Chemical Physics. 106: 2372-2387. DOI: 10.1063/1.473790 |
0.407 |
|
| 1997 |
Rick SW, Berne BJ. Free energy of the hydrophobic interaction from molecular dynamics simulations: The effects of solute and solvent polarizability Journal of Physical Chemistry B. 101: 10488-10493. DOI: 10.1021/Jp971579Z |
0.406 |
|
| 1997 |
Hummer G, Pratt LR, García AE, Berne BJ, Rick SW. Electrostatic potentials and free energies of solvation of polar and charged molecules Journal of Physical Chemistry B. 101: 3017-3020. DOI: 10.1021/Jp964037A |
0.343 |
|
| 1996 |
Berne BJ. Inferring the hydrophobic interaction from the properties of neat water. Proceedings of the National Academy of Sciences of the United States of America. 93: 8800-3. PMID 11607698 DOI: 10.1073/Pnas.93.17.8800 |
0.406 |
|
| 1996 |
Müser MH, Berne BJ. Path-Integral Monte Carlo Scheme for Rigid Tops: Application to the Quantum Rotator Phase Transition in Solid Methane. Physical Review Letters. 77: 2638-2641. PMID 10062008 DOI: 10.1103/Physrevlett.77.2638 |
0.318 |
|
| 1996 |
Gallicchio E, Berne BJ. On the calculation of dynamical properties of solvated electrons by maximum entropy analytic continuation of path integral Monte Carlo data Journal of Chemical Physics. 105: 7064-7078. DOI: 10.1063/1.472508 |
0.648 |
|
| 1996 |
Gallicchio E, Berne BJ. On the calculation of dynamical properties of solvated electrons by maximum entropy analytic continuation of path integral Monte Carlo data The Journal of Chemical Physics. 105: 7064-7078. DOI: 10.1063/1.472508 |
0.603 |
|
| 1996 |
Stuart SJ, Zhou R, Berne BJ. Molecular dynamics with multiple time scales: The selection of efficient reference system propagators Journal of Chemical Physics. 105: 1426-1436. DOI: 10.1063/1.472005 |
0.651 |
|
| 1996 |
Stuart SJ, Zhou R, Berne BJ. Molecular dynamics with multiple time scales: The selection of efficient reference system propagators The Journal of Chemical Physics. 105: 1426-1436. DOI: 10.1063/1.472005 |
0.688 |
|
| 1996 |
Zhou R, Stuart SJ, Berne BJ. Molecular dynamics for nonequilibrium systems in which there are a small number of very hot particles in a cold bath: Reference system propagator methods Journal of Chemical Physics. 105: 235-239. DOI: 10.1063/1.471868 |
0.662 |
|
| 1996 |
Zhou R, Stuart SJ, Berne BJ. Molecular dynamics for nonequilibrium systems in which there are a small number of very hot particles in a cold bath: Reference system propagator methods The Journal of Chemical Physics. 105: 235-239. DOI: 10.1063/1.471868 |
0.697 |
|
| 1996 |
Bader JS, Berne BJ. Solvation energies and electronic spectra in polar, polarizable media: Simulation tests of dielectric continuum theory Journal of Chemical Physics. 104: 1293-1308. DOI: 10.1063/1.470787 |
0.362 |
|
| 1996 |
Stuart SJ, Berne BJ. Effects of polarizability on the hydration of the chloride ion Journal of Physical Chemistry. 100: 11934-11943. DOI: 10.1021/Jp961076D |
0.625 |
|
| 1996 |
Stuart SJ, Berne BJ. Effects of Polarizability on the Hydration of the Chloride Ion The Journal of Physical Chemistry. 100: 11934-11943. DOI: 10.1021/jp961076d |
0.555 |
|
| 1996 |
Rick SW, Berne BJ. Dynamical Fluctuating Charge Force Fields: The Aqueous Solvation of Amides Journal of the American Chemical Society. 118: 672-679. DOI: 10.1021/Ja952535B |
0.348 |
|
| 1995 |
Zhou R, Berne BJ. A new molecular dynamics method combining the reference system propagator algorithm with a fast multipole method for simulating proteins and other complex systems The Journal of Chemical Physics. 103: 9444-9459. DOI: 10.1063/1.470006 |
0.362 |
|
| 1995 |
Zhou R, Berne BJ. A new molecular dynamics method combining the reference system propagator algorithm with a fast multipole method for simulating proteins and other complex systems The Journal of Chemical Physics. 103: 9444-9459. DOI: 10.1063/1.470006 |
0.491 |
|
| 1995 |
Mishra B, Berne BJ. Hydrodynamic calculation of the frequency dependent friction on the bond of a diatomic molecule The Journal of Chemical Physics. 103: 1160-1174. DOI: 10.1063/1.469826 |
0.374 |
|
| 1995 |
Cao J, Berne BJ. A scaling and mapping theory for excess electrons in simple fluids The Journal of Chemical Physics. 102: 432-436. DOI: 10.1063/1.469420 |
0.555 |
|
| 1995 |
Bader JS, Berne BJ. The energy-dependent transmission coefficient and the energy distribution of classical particles escaping from a metastable well The Journal of Chemical Physics. 102: 7953-7965. DOI: 10.1063/1.468994 |
0.32 |
|
| 1995 |
Bader JS, Berne BJ, Pollak E. Activated rate processes: The reactive flux method for one-dimensional surface diffusion The Journal of Chemical Physics. 102: 4037-4055. DOI: 10.1063/1.468532 |
0.361 |
|
| 1995 |
New MH, Berne BJ. Molecular dynamics calculation of the effect of solvent polarizability on the hydrophobic interaction Journal of the American Chemical Society. 117: 7172-7179. DOI: 10.1021/Ja00132A017 |
0.669 |
|
| 1995 |
Humphreys DD, Friesner RA, Berne BJ. Simulated annealing of a protein in a continuum solvent by multiple-time-step molecular dynamics Journal of Physical Chemistry. 99: 10674-10685. DOI: 10.1021/J100026A035 |
0.564 |
|
| 1995 |
Wallqvist A, Berne BJ. Computer Simulation of Hydrophobic Hydration Forces on Stacked Plates at Short Range The Journal of Physical Chemistry. 99: 2893-2899. DOI: 10.1021/J100009A053 |
0.371 |
|
| 1995 |
Wallqvist A, Berne BJ. Molecular Dynamics Study of the Dependence of Water Solvation Free Energy on Solute Curvature and Surface Area The Journal of Physical Chemistry. 99: 2885-2892. DOI: 10.1021/J100009A052 |
0.347 |
|
| 1995 |
Rick SW, Stuart SJ, Bader JS, Berne BJ. Fluctuating charge force fields for aqueous solutions Studies in Physical and Theoretical Chemistry. 83: 31-40. DOI: 10.1016/0167-7322(95)00842-7 |
0.668 |
|
| 1994 |
Procacci P, Berne BJ. Multiple time scale methods for constant pressure molecular dynamics simulations of molecular systems Molecular Physics. 83: 255-272. DOI: 10.1080/00268979400101241 |
0.359 |
|
| 1994 |
Rick SW, Stuart SJ, Berne BJ. Dynamical fluctuating charge force fields: Application to liquid water The Journal of Chemical Physics. 101: 6141-6156. DOI: 10.1063/1.468398 |
0.647 |
|
| 1994 |
Rick SW, Stuart SJ, Berne BJ. Dynamical fluctuating charge force fields: Application to liquid water The Journal of Chemical Physics. 101: 6141-6156. DOI: 10.1063/1.468398 |
0.619 |
|
| 1994 |
Gallicchio E, Berne BJ. The absorption spectrum of the solvated electron in fluid helium by maximum entropy inversion of imaginary time correlation functions from path integral Monte Carlo simulations The Journal of Chemical Physics. 101: 9909-9918. DOI: 10.1063/1.467892 |
0.643 |
|
| 1994 |
Gallicchio E, Berne BJ. The absorption spectrum of the solvated electron in fluid helium by maximum entropy inversion of imaginary time correlation functions from path integral Monte Carlo simulations The Journal of Chemical Physics. 101: 9909-9918. DOI: 10.1063/1.467892 |
0.592 |
|
| 1994 |
Procacci P, Berne BJ. Computer simulation of solid C60 using multiple time-step algorithms The Journal of Chemical Physics. 101: 2421-2431. DOI: 10.1063/1.467682 |
0.322 |
|
| 1994 |
Cao J, Berne BJ. Erratum: Theory and simulation of polar and nonpolar polarizable fluids [J. Chem. Phys. 99, 6998 (1993)] The Journal of Chemical Physics. 100: 4720-4721. DOI: 10.1063/1.467284 |
0.552 |
|
| 1994 |
Bader JS, Berne BJ. Quantum and classical relaxation rates from classical simulations The Journal of Chemical Physics. 100: 8359-8366. DOI: 10.1063/1.466780 |
0.325 |
|
| 1994 |
Rick SW, Berne BJ. The aqueous solvation of water: A comparison of continuum methods with molecular dynamics Journal of the American Chemical Society. 116: 3949-3954. DOI: 10.1021/Ja00088A034 |
0.359 |
|
| 1994 |
Humphreys DD, Friesner RA, Berne BJ. A multiple-time-step Molecular Dynamics algorithm for macromolecules Journal of Physical Chemistry. 98: 6885-6892. DOI: 10.1021/J100078A035 |
0.538 |
|
| 1993 |
Pollak E, Bader J, Berne BJ, Talkner P. Theory of correlated hops in surface diffusion. Physical Review Letters. 70: 3299-3302. PMID 10053833 DOI: 10.1103/Physrevlett.70.3299 |
0.321 |
|
| 1993 |
Liu Z, Berne BJ. Electron solvation in methane and ethane The Journal of Chemical Physics. 99: 9054-9069. DOI: 10.1063/1.466210 |
0.313 |
|
| 1993 |
Cao J, Berne BJ. Theory of polarizable liquid crystals: Optical birefringence Journal of Chemical Physics. 99: 2213-2220. DOI: 10.1063/1.466200 |
0.54 |
|
| 1993 |
Liu Z, Berne BJ. Method for accelerating chain folding and mixing The Journal of Chemical Physics. 99: 6071-6077. DOI: 10.1063/1.465904 |
0.367 |
|
| 1993 |
Cao J, Berne BJ. Theory and simulation of polar and nonpolar polarizable fluids The Journal of Chemical Physics. 99: 6998-7011. DOI: 10.1063/1.465446 |
0.566 |
|
| 1993 |
Tuckerman M, Berne BJ, Martyna GJ. Reply to Comment on: Reversible multiple time scale molecular dynamics Journal of Chemical Physics. 99: 2278-2279. DOI: 10.1063/1.465242 |
0.687 |
|
| 1993 |
Cao J, Berne BJ. A Born-Oppenheimer approximation for path integrals with an application to electron solvation in polarizable fluids The Journal of Chemical Physics. 99: 2902-2916. DOI: 10.1063/1.465198 |
0.567 |
|
| 1993 |
Tuckerman ME, Berne BJ, Martyna GJ, Klein ML. Efficient molecular dynamics and hybrid Monte Carlo algorithms for path integrals The Journal of Chemical Physics. 99: 2796-2808. DOI: 10.1063/1.465188 |
0.701 |
|
| 1993 |
Tuckerman M, Berne BJ. Vibrational relaxation in simple fluids: Comparison of theory and simulation The Journal of Chemical Physics. 98: 7301-7318. DOI: 10.1063/1.464723 |
0.6 |
|
| 1993 |
Wallqvist A, Berne BJ. Effective potentials for liquid water using polarizable and nonpolarizable models Journal of Physical Chemistry. 97: 13841-13851. DOI: 10.1021/J100153A066 |
0.359 |
|
| 1992 |
Cao J, Berne BJ. Many-body dispersion forces of polarizable clusters and liquids The Journal of Chemical Physics. 97: 8628-8636. DOI: 10.1063/1.463381 |
0.555 |
|
| 1992 |
Space B, Coker DF, Liu ZH, Berne BJ, Martyna G. Density dependence of excess electronic ground-state energies in simple atomic fluids The Journal of Chemical Physics. 97: 2002-2021. DOI: 10.1063/1.463138 |
0.786 |
|
| 1992 |
Tuckerman M, Berne BJ, Martyna GJ. Reversible multiple time scale molecular dynamics The Journal of Chemical Physics. 97: 1990-2001. DOI: 10.1063/1.463137 |
0.7 |
|
| 1992 |
Cao J, Berne BJ. A new quantum propagator for hard sphere and cavity systems The Journal of Chemical Physics. 97: 2382-2385. DOI: 10.1063/1.463076 |
0.57 |
|
| 1991 |
Tuckerman ME, Berne BJ. Stochastic molecular dynamics in systems with multiple time scales and memory friction The Journal of Chemical Physics. 95: 4389-4396. DOI: 10.1063/1.461794 |
0.598 |
|
| 1991 |
Tucker SC, Tuckerman ME, Berne BJ, Pollak E. Comparison of rate theories for generalized Langevin dynamics Journal of Chemical Physics. 95: 5809-5826. DOI: 10.1063/1.461603 |
0.571 |
|
| 1991 |
Tuckerman ME, Berne BJ. Molecular dynamics in systems with multiple time scales: Systems with stiff and soft degrees of freedom and with short and long range forces Journal of Chemical Physics. 95: 8362-8364. DOI: 10.1063/1.461263 |
0.564 |
|
| 1991 |
Tuckerman ME, Berne BJ, Rossi A. Erratum: Molecular dynamics algorithm for multiple time scales: Systems with disparate masses [J. Chem. Phys. 94, 1465 (1991)] The Journal of Chemical Physics. 94: 7566-7566. DOI: 10.1063/1.460751 |
0.543 |
|
| 1991 |
Tuckerman ME, Berne BJ, Martyna GJ. Molecular dynamics algorithm for multiple time scales: Systems with long range forces The Journal of Chemical Physics. 94: 6811-6815. DOI: 10.1063/1.460259 |
0.713 |
|
| 1991 |
Tuckerman ME, Berne BJ, Rossi A. Molecular dynamics algorithm for multiple time scales: Systems with disparate masses The Journal of Chemical Physics. 94: 1465-1469. DOI: 10.1063/1.460004 |
0.568 |
|
| 1991 |
Thirumalai D, Berne BJ. Methods for simulating time correlation functions in quantum systems Computer Physics Communications. 63: 415-426. DOI: 10.1016/0010-4655(91)90266-N |
0.559 |
|
| 1990 |
Tuckerman ME, Martyna GJ, Berne BJ. Molecular dynamics algorithm for condensed systems with multiple time scales The Journal of Chemical Physics. 93: 1287-1291. DOI: 10.1063/1.459140 |
0.704 |
|
| 1990 |
Straub JE, Berne BJ, Roux B. Spatial dependence of time-dependent friction for pair diffusion in a simple fluid The Journal of Chemical Physics. 93: 6804-6812. DOI: 10.1063/1.458950 |
0.561 |
|
| 1990 |
Berne BJ, Tuckerman ME, Straub JE, Bug ALR. Dynamic friction on rigid and flexible bonds The Journal of Chemical Physics. 93: 5084-5095. DOI: 10.1063/1.458647 |
0.695 |
|
| 1990 |
Cao J, Berne BJ. Low-temperature variational approximation for the Feynman quantum propagator and its application to the simulation of quantum systems The Journal of Chemical Physics. 92: 7531-7539. DOI: 10.1063/1.458189 |
0.575 |
|
| 1990 |
Cao J, Berne BJ. Monte Carlo methods for accelerating barrier crossing: Anti-force-bias and variable step algorithms The Journal of Chemical Physics. 92: 1980-1985. DOI: 10.1063/1.458029 |
0.581 |
|
| 1989 |
Cao J, Berne BJ. On energy estimators in path integral Monte Carlo simulations: Dependence of accuracy on algorithm The Journal of Chemical Physics. 91: 6359-6366. DOI: 10.1063/1.457403 |
0.528 |
|
| 1989 |
Martyna GJ, Berne BJ. Structure and energetics of Xe−n : Many‐body polarization effects The Journal of Chemical Physics. 90: 3744-3755. DOI: 10.1063/1.455833 |
0.581 |
|
| 1989 |
Straub JE, Borkovec M, Berne BJ. Calculation of dynamic friction on intramolecular degrees of freedom [Erratum to document cited in CA107(14):121574b] The Journal of Physical Chemistry. 93: 8388-8388. DOI: 10.1021/J100363A024 |
0.644 |
|
| 1988 |
Straub JE, Borkovec M, Berne BJ. Molecular dynamics study of an isomerizing diatomic in a Lennard‐Jones fluid The Journal of Chemical Physics. 89: 4833-4847. DOI: 10.1063/1.455678 |
0.705 |
|
| 1988 |
Coker DF, Berne BJ. Excess electronic states in fluid helium The Journal of Chemical Physics. 89: 2128-2137. DOI: 10.1063/1.455057 |
0.731 |
|
| 1988 |
Martyna GJ, Berne BJ. Structure and energetics of Xe−n The Journal of Chemical Physics. 88: 4516-4525. DOI: 10.1063/1.453759 |
0.559 |
|
| 1988 |
Berne BJ, Borkovec M, Straub JE. Classical and modern methods in reaction rate theory The Journal of Physical Chemistry. 92: 3711-3725. DOI: 10.1021/J100324A007 |
0.627 |
|
| 1988 |
Wallqvist A, Martyna G, Berne BJ. Behavior of the hydrated electron at different temperatures: structure and absorption spectrum The Journal of Physical Chemistry. 92: 1721-1730. DOI: 10.1021/J100318A006 |
0.601 |
|
| 1988 |
Wallqvist A, Berne B. Hydrophobic interaction between a methane molecule and a paraffin wall in liquid water Chemical Physics Letters. 145: 26-32. DOI: 10.1016/0009-2614(88)85127-3 |
0.33 |
|
| 1987 |
Straub JE, Berne BJ. A statistical theory for the effect of nonadiabatic transitions on activated processes The Journal of Chemical Physics. 87: 6111-6116. DOI: 10.1063/1.453484 |
0.54 |
|
| 1987 |
Straub JE, Borkovec M, Berne BJ. Erratum and addendum: Non‐Markovian activated rate processes: Comparison of current theories with numerical simulation data [J. Chem. Phys.84, 1788 (1986)] The Journal of Chemical Physics. 86: 1079-1079. DOI: 10.1063/1.452795 |
0.654 |
|
| 1987 |
Straub JE, Berne BJ. Erratum: Energy diffusion in many‐dimensional Markovian systems. The consequences of competition between inter‐ and intramolecular vibrational energy transfer [J. Chem. Phys. 85, 2999 (1986)] The Journal of Chemical Physics. 86: 5223-5223. DOI: 10.1063/1.452788 |
0.533 |
|
| 1987 |
Coker DF, Berne BJ, Thirumalai D. Path integral Monte Carlo studies of the behavior of excess electrons in simple fluids The Journal of Chemical Physics. 86: 5689-5702. DOI: 10.1063/1.452495 |
0.762 |
|
| 1987 |
Wallqvist A, Thirumalai D, Berne BJ. Path integral Monte Carlo study of the hydrated electron The Journal of Chemical Physics. 86: 6404-6418. DOI: 10.1063/1.452429 |
0.518 |
|
| 1987 |
Borkovec M, Berne BJ. Activated barrier crossing for many degrees of freedom: Corrections to the low friction Kramers result The Journal of Chemical Physics. 86: 2444-2446. DOI: 10.1063/1.452095 |
0.51 |
|
| 1987 |
Straub JE, Borkovec M, Berne BJ. Numerical simulation of rate constants for a two degree of freedom system in the weak collision limit The Journal of Chemical Physics. 86: 4296-4297. DOI: 10.1063/1.451890 |
0.666 |
|
| 1987 |
Berne B, Chandler D, Klein M. The Rahman Festschrift The Journal of Physical Chemistry. 91: 4865-4865. DOI: 10.1021/J100303A600 |
0.389 |
|
| 1987 |
Straub JE, Borkovec M, Berne BJ. Calculation of dynamic friction on intramolecular degrees of freedom The Journal of Physical Chemistry. 91: 4995-4998. DOI: 10.1021/J100303A019 |
0.677 |
|
| 1986 |
Berne BJ, Thirumalai D. On the Simulation of Quantum Systems: Path Integral Methods Annual Review of Physical Chemistry. 37: 401-424. DOI: 10.1146/Annurev.Pc.37.100186.002153 |
0.52 |
|
| 1986 |
Borkovec M, Straub JE, Berne BJ. The influence of intramolecular vibrational relaxation on the pressure dependence of unimolecular rate constants The Journal of Chemical Physics. 85: 146-149. DOI: 10.1063/1.451651 |
0.648 |
|
| 1986 |
Straub JE, Berne BJ. Energy diffusion in many‐dimensional Markovian systems: The consequences of competition between inter‐ and intramolecular vibrational energy transfer The Journal of Chemical Physics. 85: 2999-3006. DOI: 10.1063/1.451009 |
0.588 |
|
| 1986 |
Straub JE, Borkovec M, Berne BJ. Non‐Markovian activated rate processes: Comparison of current theories with numerical simulation data The Journal of Chemical Physics. 84: 1788-1794. DOI: 10.1063/1.450425 |
0.693 |
|
| 1986 |
Borkovec M, Berne BJ. Energy and angular momentum diffusion theory of dissociation rate constants The Journal of Chemical Physics. 84: 4327-4331. DOI: 10.1063/1.450054 |
0.555 |
|
| 1986 |
Thirumalai D, Wallqvist A, Berne BJ. Path-integral Monte Carlo simulations of electron localization in water clusters Journal of Statistical Physics. 43: 973-984. DOI: 10.1007/Bf02628324 |
0.541 |
|
| 1986 |
Berne BJ. Path integral Monte Carlo methods: Static- and time-correlation functions Journal of Statistical Physics. 43: 911-929. DOI: 10.1007/Bf02628319 |
0.357 |
|
| 1986 |
Wallqvist A, Thirumalai D, Berne BJ. Localization of an excess electron in water clusters The Journal of Chemical Physics. 85: 1583-1591. DOI: 10.1002/Chin.198642001 |
0.469 |
|
| 1985 |
Thirumalai D, Bruskin EJ, Berne BJ. On the use of semiclassical dynamics in determining electronic spectra of Br2in an Ar matrix The Journal of Chemical Physics. 83: 230-238. DOI: 10.1063/1.449813 |
0.523 |
|
| 1985 |
Straub JE, Berne BJ. A rapid method for determining rate constants by molecular dynamics The Journal of Chemical Physics. 83: 1138-1139. DOI: 10.1063/1.449476 |
0.587 |
|
| 1985 |
Thirumalai D, Garrett BC, Berne BJ. Evaluation of microcanonical rate constants for bimolecular reactions by path integral techniques The Journal of Chemical Physics. 83: 2972-2975. DOI: 10.1063/1.449200 |
0.512 |
|
| 1985 |
Straub JE, Borkovec M, Berne BJ. Shortcomings of current theories of non‐Markovian activated rate processes The Journal of Chemical Physics. 83: 3172-3174. DOI: 10.1063/1.449172 |
0.682 |
|
| 1985 |
Borkovec M, Berne BJ. Reaction dynamics in the low pressure regime: The Kramers model and collisional models of molecules with many degrees of freedom The Journal of Chemical Physics. 82: 794-799. DOI: 10.1063/1.448505 |
0.55 |
|
| 1985 |
Straub JE, Hsu DA, Berne BJ. On determining reaction kinetics by molecular dynamics using absorbing barriers The Journal of Physical Chemistry. 89: 5188-5191. DOI: 10.1021/J100270A014 |
0.55 |
|
| 1985 |
Borkovec M, Berne BJ. Collisional model for diatomic recombination reactions The Journal of Physical Chemistry. 89: 3994-3998. DOI: 10.1021/J100265A013 |
0.485 |
|
| 1985 |
Thirumalai D, Berne B. Path integral methods for simulating electronic spectra Chemical Physics Letters. 116: 471-473. DOI: 10.1016/0009-2614(85)85196-4 |
0.509 |
|
| 1985 |
Wallqvist A, Berne B. Path-integral simulation of pure water Chemical Physics Letters. 117: 214-219. DOI: 10.1016/0009-2614(85)80206-2 |
0.315 |
|
| 1984 |
Bartholomew J, Berne BJ. Fluctuations in lattice Monte Carlo simulations Physical Review D. 30: 1791-1794. DOI: 10.1103/Physrevd.30.1791 |
0.317 |
|
| 1984 |
Hall RW, Berne BJ. Nonergodicity in path integral molecular dynamics The Journal of Chemical Physics. 81: 3641-3643. DOI: 10.1063/1.448112 |
0.608 |
|
| 1984 |
Thirumalai D, Hall RW, Berne BJ. A path integral Monte Carlo study of liquid neon and the quantum effective pair potential The Journal of Chemical Physics. 81: 2523-2527. DOI: 10.1063/1.447985 |
0.679 |
|
| 1984 |
Thirumalai D, Berne BJ. Time correlation functions in quantum systems The Journal of Chemical Physics. 81: 2512-2513. DOI: 10.1063/1.447913 |
0.493 |
|
| 1984 |
Amar FG, Berne BJ. Reaction dynamics and the cage effect in microclusters of bromine-argon (Br2Arn) The Journal of Physical Chemistry. 88: 6720-6727. DOI: 10.1021/J150670A041 |
0.308 |
|
| 1983 |
Thirumalai D, Bruskin EJ, Berne BJ. An iterative scheme for the evaluation of discretized path integrals The Journal of Chemical Physics. 79: 5063-5069. DOI: 10.1063/1.445601 |
0.515 |
|
| 1983 |
Thirumalai D, Berne BJ. On the calculation of time correlation functions in quantum systems: Path integral techniquesa) The Journal of Chemical Physics. 79: 5029-5033. DOI: 10.1063/1.445597 |
0.53 |
|
| 1983 |
Herman MF, Berne BJ. Monte Carlo simulation of solvent effects on vibrational and electronic spectra The Journal of Chemical Physics. 78: 4103-4117. DOI: 10.1063/1.445139 |
0.358 |
|
| 1982 |
De Leon N, Berne BJ. On determining conditions for RRKM behavior in conservative dynamical systems The Journal of Chemical Physics. 77: 283-289. DOI: 10.1063/1.443652 |
0.301 |
|
| 1982 |
De Leon N, Berne BJ. Reaction dynamics in a non-ergodic system: the siamese stadium billiard Chemical Physics Letters. 93: 169-173. DOI: 10.1016/0009-2614(82)83686-5 |
0.557 |
|
| 1982 |
De Leon N, Berne BJ. Reaction dynamics in an ergodic system: the siamese stadium billiard Chemical Physics Letters. 93: 162-168. DOI: 10.1016/0009-2614(82)83685-3 |
0.629 |
|
| 1981 |
Herman MF, Bruskin EJ, Berne BJ. On path integral Monte Carlo simulations The Journal of Chemical Physics. 76: 5150-5155. DOI: 10.1063/1.442815 |
0.324 |
|
| 1981 |
De Leon N, Berne BJ. Intramolecular rate process: Isomerization dynamics and the transition to chaos The Journal of Chemical Physics. 75: 3495-3510. DOI: 10.1063/1.442459 |
0.322 |
|
| 1981 |
Rao M, Berne BJ. Molecular dynamic simulation of the structure of water in the vicinity of a solvated ion The Journal of Physical Chemistry. 85: 1498-1505. DOI: 10.1021/J150611A010 |
0.347 |
|
| 1981 |
Herman MF, Berne BJ. A monte carlo procedure for the study of solvent effects on quantum molecular degrees of freedom Chemical Physics Letters. 77: 163-167. DOI: 10.1016/0009-2614(81)85620-5 |
0.352 |
|
| 1980 |
Pangali C, Rao M, Berne B. A Monte Carlo study of structural and thermodynamic properties of water: dependence on the system size and on the boundary conditions Molecular Physics. 40: 661-680. DOI: 10.1080/00268978000101781 |
0.329 |
|
| 1980 |
Berne BJ, Skinner JL, Wolynes PG. Impulsive stochastic models of molecular relaxation and isomerization reactions The Journal of Chemical Physics. 73: 4314-4320. DOI: 10.1063/1.440713 |
0.504 |
|
| 1980 |
Pratt LR, Rosenberg RO, Berne BJ, Chandler D. Comment on the structure of a simple liquid solvent near a n-butane solute molecule The Journal of Chemical Physics. 73: 1002-1003. DOI: 10.1063/1.440218 |
0.488 |
|
| 1980 |
Rosenberg RO, Berne BJ, Chandler D. Isomerization dynamics in liquids by molecular dynamics Chemical Physics Letters. 75: 162-168. DOI: 10.1016/0009-2614(80)80487-8 |
0.509 |
|
| 1979 |
Rao M, Pangali C, Berne B. On the force bias Monte Carlo simulation of water: methodology, optimization and comparison with molecular dynamics Molecular Physics. 37: 1773-1798. DOI: 10.1080/00268977900101321 |
0.401 |
|
| 1979 |
Pangali C, Rao M, Berne BJ. Hydrophobic hydration around a pair of apolar species in water The Journal of Chemical Physics. 71: 2982. DOI: 10.1063/1.438702 |
0.315 |
|
| 1979 |
Pangali C, Rao M, Berne BJ. A Monte Carlo simulation of the hydrophobic interaction The Journal of Chemical Physics. 71: 2975. DOI: 10.1063/1.438701 |
0.388 |
|
| 1979 |
Chandler D, Berne BJ. Comment on the role of constraints on the conformational structure of n-butane in liquid solvents The Journal of Chemical Physics. 71: 5386. DOI: 10.1063/1.438326 |
0.498 |
|
| 1979 |
Rao M, Berne BJ. On the force bias Monte Carlo simulation of simple liquids The Journal of Chemical Physics. 71: 129-132. DOI: 10.1063/1.438111 |
0.335 |
|
| 1979 |
Montgomery JA, Chandler D, Berne BJ. Trajectory analysis of a kinetic theory for isomerization dynamics in condensed phases The Journal of Chemical Physics. 70: 4056-4066. DOI: 10.1063/1.438028 |
0.631 |
|
| 1979 |
Rebertus DW, Berne BJ, Chandler D. A molecular dynamics and Monte Carlo study of solvent effects on the conformational equilibrium of n‐butane in CCl4a),b) The Journal of Chemical Physics. 70: 3395-3400. DOI: 10.1063/1.437871 |
0.536 |
|
| 1979 |
Rao M, Berne BJ. Nucleation in finite systems: Theory and computer simulation Astrophysics and Space Science. 65: 39-46. DOI: 10.1007/Bf00643488 |
0.359 |
|
| 1979 |
REBERTUS DW, BERNE BJ, CHANDLER D. ChemInform Abstract: A MOLECULAR DYNAMICS AND MONTE CARLO STUDY OF SOLVENT EFFECTS ON THE CONFORMATIONAL EQUILIBRIUM OF N-BUTANE IN CARBON TETRACHLORIDE Chemischer Informationsdienst. 10. DOI: 10.1002/Chin.197936094 |
0.505 |
|
| 1978 |
Rao M, Berne BJ, Kalos MH. Computer simulation of the nucleation and thermodynamics of microclusters The Journal of Chemical Physics. 68: 1325-1336. DOI: 10.1063/1.435950 |
0.358 |
|
| 1978 |
Siano DB, Berne BJ, Flynn GW. A procedure for determining particle dynamics from time dependent multiple scattering with applications to ordered and disordered polystyrene solutions Journal of Colloid and Interface Science. 63: 282-289. DOI: 10.1016/0021-9797(78)90136-4 |
0.448 |
|
| 1978 |
Pangali C, Rao M, Berne B. On a novel Monte Carlo scheme for simulating water and aqueous solutions Chemical Physics Letters. 55: 413-417. DOI: 10.1016/0009-2614(78)84003-2 |
0.361 |
|
| 1977 |
Gethner JS, Flynn GW, Berne BJ, Gaskin F. Equilibrium components of tubulin preparations. Biochemistry. 16: 5781-5. PMID 588551 DOI: 10.1021/Bi00645A021 |
0.476 |
|
| 1977 |
Gethner JS, Flynn GW, Berne BJ, Gaskin F. Characterization of heterogeneous solutions using laser light scattering: study of the tubulin system. Biochemistry. 16: 5776-81. PMID 588550 DOI: 10.1021/Bi00645A020 |
0.478 |
|
| 1977 |
Montgomery JA, Berne BJ, Wolynes PG, Deutch JM. On the effects of translation–rotation coupling on hydrodynamic diffusion tensors The Journal of Chemical Physics. 67: 5971-5972. DOI: 10.1063/1.434773 |
0.573 |
|
| 1977 |
Montgomery JA, Berne BJ. The effects of hydrodynamic interactions on translational and rotational relaxation The Journal of Chemical Physics. 67: 4589-4596. DOI: 10.1063/1.434619 |
0.491 |
|
| 1977 |
Montgomery JA, Berne BJ. Molecular hydrodynamics of the partially rough sphere fluid The Journal of Chemical Physics. 67: 4580-4588. DOI: 10.1063/1.434618 |
0.539 |
|
| 1977 |
Pangali CS, Berne BJ. Molecular dynamics of the rough sphere fluid. III. The dependence of translational and rotational motion on particle roughness The Journal of Chemical Physics. 67: 4571-4579. DOI: 10.1063/1.434617 |
0.774 |
|
| 1977 |
Berne BJ. Molecular dynamics of the rough sphere fluid. II. Kinetic models of partially sticky spheres, structured spheres, and rough screwballs The Journal of Chemical Physics. 66: 2821-2830. DOI: 10.1063/1.434355 |
0.333 |
|
| 1977 |
Montgomery JA, Berne BJ. A hydrodynamic theory of the angular velocity correlation function with arbitrary slip boundary conditions The Journal of Chemical Physics. 66: 2770-2771. DOI: 10.1063/1.434208 |
0.468 |
|
| 1977 |
Montgomery JA, Berne BJ. A viscoelastic theory of the angular velocity correlation function The Journal of Chemical Physics. 66: 2161-2165. DOI: 10.1063/1.434131 |
0.512 |
|
| 1976 |
Kushick J, Berne BJ. Computer simulation of anisotropic molecular fluids The Journal of Chemical Physics. 64: 1362-1367. DOI: 10.1063/1.432403 |
0.789 |
|
| 1976 |
MacRury TB, Steele WA, Berne BJ. Intermolecular potential models for anisotropic molecules, with applications to N2, CO2, and benzene The Journal of Chemical Physics. 64: 1288-1299. DOI: 10.1063/1.432395 |
0.314 |
|
| 1975 |
O’Dell J, Berne BJ. Molecular dynamics of the rough sphere fluid. I. Rotational relaxation The Journal of Chemical Physics. 63: 2376-2394. DOI: 10.1063/1.431666 |
0.326 |
|
| 1975 |
Berne BJ. A self‐consistent theory of rotational diffusion The Journal of Chemical Physics. 62: 1154-1160. DOI: 10.1063/1.430559 |
0.32 |
|
| 1974 |
Bishop M, Berne BJ. Molecular dynamics of one‐dimensional hard rods The Journal of Chemical Physics. 60: 893-897. DOI: 10.1063/1.1681165 |
0.618 |
|
| 1973 |
Nitzan A, Jortner J, Berne BJ. Interference effects in sequential decay Molecular Physics. 26: 281-290. DOI: 10.1080/00268977300101631 |
0.444 |
|
| 1973 |
Kushick J, Berne BJ. Methods for experimentally determining the angular velocity relaxation in liquids The Journal of Chemical Physics. 59: 4486-4490. DOI: 10.1063/1.1680648 |
0.763 |
|
| 1973 |
Kushick J, Berne BJ. Role of attractive forces in self‐diffusion in dense Lennard‐Jones fluids The Journal of Chemical Physics. 59: 3732-3736. DOI: 10.1063/1.1680543 |
0.77 |
|
| 1973 |
Bishop M, Berne BJ. Computer study of the collective modes of a one dimensional disordered chain The Journal of Chemical Physics. 59: 5337-5341. DOI: 10.1063/1.1679879 |
0.587 |
|
| 1973 |
Fleming PD, Berne BJ, Bishop M. Collective properties of polyatomic gases in a magnetic field: Effects on light scattering spectrum Journal of Statistical Physics. 7: 311-328. DOI: 10.1007/Bf01014907 |
0.563 |
|
| 1972 |
Berne BJ, Pechukas P. Gaussian Model Potentials for Molecular Interactions The Journal of Chemical Physics. 56: 4213-4216. DOI: 10.1063/1.1677837 |
0.327 |
|
| 1972 |
Bishop M, Berne BJ. Onset of Brownian Motion in a One‐Dimensional Fluid The Journal of Chemical Physics. 56: 2850-2852. DOI: 10.1063/1.1677616 |
0.577 |
|
| 1971 |
Ailawadi NK, Berne BJ. Cooperative Phenomena and the Decay of the Angular Momentum Correlation Function at Long Times The Journal of Chemical Physics. 54: 3569-3571. DOI: 10.1063/1.1675382 |
0.306 |
|
| 1970 |
Berne BJ, Pecora R. Dispersion of the Electrically Induced Refractive‐Index Anisotropy in Nonpolar Liquids as a Probe of Reaction Kinetics Journal of Chemical Physics. 52: 1259-1261. DOI: 10.1063/1.1673123 |
0.304 |
|
| 1968 |
Harp GD, Berne BJ. Linear‐ and Angular‐Momentum Autocorrelation Functions in Diatomic Liquids The Journal of Chemical Physics. 49: 1249-1254. DOI: 10.1063/1.1670216 |
0.328 |
|
| 1968 |
Berne BJ, Gordon RG, Sears VF. Mechanisms of Vibrational Relaxation The Journal of Chemical Physics. 49: 475-476. DOI: 10.1063/1.1669855 |
0.467 |
|
| 1968 |
Berne BJ, Boon J, Rice SA. Erratum: Reformulation of the Representation of Transport Coefficients Using the Autocorrelation Function Formalism and the Linear‐Trajectory Approximation The Journal of Chemical Physics. 48: 2833-2833. DOI: 10.1063/1.1669536 |
0.304 |
|
| 1967 |
Berne BJ, Jortner J, Gordon R. Vibrational Relaxation of Diatomic Molecules in Gases and Liquids The Journal of Chemical Physics. 47: 1600-1608. DOI: 10.1063/1.1712140 |
0.606 |
|
| 1966 |
Berne BJ, Boon JP, Rice SA. On the Calculation of Autocorrelation Functions of Dynamical Variables The Journal of Chemical Physics. 45: 1086-1096. DOI: 10.1063/1.1727719 |
0.352 |
|
| 1964 |
Berne B, Rice SA. Erratum: On the Kinetic Theory of Dense Fluids. XVI. The Ideal Ionic Melt The Journal of Chemical Physics. 41: 4003-4003. DOI: 10.1063/1.1725855 |
0.42 |
|
| 1964 |
Berne B, Rice SA. On the Kinetic Theory of Dense Fluids. XVI. The Ideal Ionic Melt The Journal of Chemical Physics. 40: 1347-1362. DOI: 10.1063/1.1725318 |
0.439 |
|
| 1964 |
Berne B, Rice SA. On the Kinetic Theory of Dense Fluids. XV. Some Comments on the Rice—Allnatt Theory The Journal of Chemical Physics. 40: 1336-1346. DOI: 10.1063/1.1725317 |
0.45 |
|
| Show low-probability matches. |
