Steven L. Mielke - Publications, H-index & Citations

Steven L. Mielke

Northwestern University

34H指数

68论文数

5.2K被引数

收录论文 25

发表时间

A whole-path importance-sampling scheme for Feynman path integral calculations of absolute partition functions and free energies

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2016-01-21

OAAI

Mielke, Steven L.; Truhlar, Donald G.

Improved methods for Feynman path integral calculations and their application to calculate converged vibrational-rotational partition functions, free energies, enthalpies, entropies, and heat capacities for methane

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2015-01-23

PREAI

Mielke, Steven L.; Truhlar, Donald G.

Efficient methods for including quantum effects in Monte Carlo calculations of large systems: Extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2013-01-04

PREAI

Mielke, Steven L.; Dinpajooh, Mohammadhasan; Siepmann, J. Ilja; Truhlara, Donald G.

MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity

COMPUTER PHYSICS COMMUNICATIONS

IF3.4

2012-08-01

128

PREAI

Zheng, Jingjing; Mielke, Steven L.; Clarkson, Kenneth L.; Truhlar, Donald G.

Accelerating the Convergence and Reducing the Variance of Path Integral Calculations of Quantum Mechanical Free Energies by Using Local Reference Potentials

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2012-04-05

PREAI

Mielke, Steven L.; Truhlar, Donald G.

Kinetics of the reaction of the heaviest hydrogen atom with H2, the 4Heμ+H2 → 4HeμH+H reaction: Experiments, accurate quantal calculations, and variational transition state theory, including kinetic isotope effects for a factor of 36.1 in isotopic mass

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2011-11-14

PREAI

Fleming, Donald G.; Arseneau, Donald J.; Sukhorukov, Oleksandr; Brewer, Jess H.; Mielke, Steven L.; Truhlar, Donald G.; Schatz, George C.; Garrett, Bruce C.; Peterson, Kirk A.

Effect of Water Vapor on Electrical Properties of Individual Reduced Graphene Oxide Sheets 水蒸气对单个还原氧化石墨烯片电性能的影响

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2008-12-03

292

PREAI

Jung, Inhwa; Dikin, Dmitriy; Park, Sungjin; Cai, Weiwei; Mielke, Steven L.; Ruoff, Rodney S.

Measurements of near-ultimate strength for multiwalled carbon nanotubes and irradiation-induced crosslinking improvements

NATURE NANOTECHNOLOGY

IF34.9

2008-08-10

1.0K

PREAI

Peng, Bei; Locascio, Mark; Zapol, Peter; Li, Shuyou; Mielke, Steven L.; Schatz, George C.; Espinosa, Horacio D.

Multiscale coupling schemes spanning the quantum mechanical, atomistic forcefield, and continuum regimes

COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING

IF7.3

2008-07-01

PREAI

Khare, Roopam; Mielke, Steven L.; Schatz, George C.; Belytschko, Ted

Nanoscale fracture mechanics

ANNUAL REVIEW OF PHYSICAL CHEMISTRY

IF11.7

2007-05-01

PREAI

Mielke, Steven L.; Belytschko, Ted; Schatz, George C.

Coupled quantum mechanical/molecular mechanical modeling of the fracture of defective carbon nanotubes and graphene sheets

PHYSICAL REVIEW B

IF3.7

2007-02-09

339

PREAI

Khare, Roopam; Mielke, Steven L.; Paci, Jeffrey T.; Zhang, Sulin; Ballarini, Roberto; Schatz, George C.; Belytschko, Ted

Statistical thermodynamics of bond torsional modes: Tests of separable, almost-separable, and improved Pitzer-Gwinn approximations

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2006-08-23

139

PREAI

Ellingson, Benjamin A.; Lynch, Vanessa Audette; Mielke, Steven L.; Truhlar, Donald G.

Transition states and minimum energy pathways for the collapse of carbon nanotubes

PHYSICAL REVIEW B

IF3.7

2006-02-16

PREAI

Zhang, SL; Khare, R; Belytschko, T; Hsia, KJ; Mielke, SL; Schatz, GC

Benchmark calculations of the complete configuration-interaction limit of Born-Oppenheimer diagonal corrections to the saddle points of isotopomers of the H+H2 reaction -: art. no. 224313

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2005-06-15

PREAI

Mielke, SL; Schwenke, DW; Peterson, KA

Mechanics of defects in carbon nanotubes: Atomistic and multiscale simulations

PHYSICAL REVIEW B

IF3.7

2005-03-03

215

PREAI

Zhang, SL; Mielke, SL; Khare, R; Troya, D; Ruoff, RS; Schatz, GC; Belytschko, T

Accurate vibrational-rotational partition functions and standard-state free energy values for H2O2 from Monte Carlo path-integral calculations

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2004-09-15

PREAI

Lynch, VA; Mielke, SL; Truhlar, DG

ENERGY-TRANSFER THROUGH EXCIPLEX FUNNEL STATES

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2002-05-01

PREAI

MIELKE, SL; TAWA, GJ; TRUHLAR, DG; SCHWENKE, DW

A hierarchical family of global analytic Born-Oppenheimer potential energy surfaces for the H+H2 reaction ranging in quality from double-zeta to the complete basis set limit

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2002-03-08

140

PREAI

Mielke, SL; Garrett, BC; Peterson, KA

Displaced-points path integral method for including quantum effects in the Monte Carlo evaluation of free energies

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2001-07-08

PREAI

Mielke, SL; Truhlar, DG

A new Fourier path integral method, a more general scheme for extrapolation, and comparison of eight path integral methods for the quantum mechanical calculation of free energies

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2001-01-08

OAAI

Mielke, SL; Truhlar, DG

研究方向