Renata M. Wentzcovitch

发表

VLab: A Service Oriented Architecture for Distributed First Principles Materials Computations

Gordon Erlebacher, Marlon Pierce, Cesar R. S. da Silva, 2008 .

VLab: A Collaborative Grid/Portal System for Computations of Materials Properties at High Pressures and Temperatures

Cesar R. S. da Silva, Pedro R. C. da Silveira, Renata M. Wentzcovitch, 2007 .

Metadata management for distributed first principles calculations in VLab - A collaborative cyberinfrastructure for materials computation

Cesar R. S. da Silva, Pedro R. C. da Silveira, Renata M. Wentzcovitch, 2008, Comput. Phys. Commun..

Adaptive Genetic Algorithm method for Crystal Structure Prediction and Materials Discovery

Renata M. Wentzcovitch, Min Ji, Cai-Zhuang Wang, 2012 .

Equation of state and stability of CaSiO3 under pressure

Geoffrey D. Price, John P. Brodholt, Renata M. Wentzcovitch, 2005 .

qha: A Python package for quasiharmonic free energy calculation for multi-configuration systems

Qi Zhang, Tian Qin, Renata M. Wentzcovitch, 2018, Comput. Phys. Commun..

VLab: Collaborative Grid Services and Portals to Support Computational Mineral Physics

Gordon Erlebacher, Marlon Pierce, Cesar R. S. da Silva, 2008 .

Evolutionary optimization of PAW data-sets for accurate high pressure simulations

Renata M. Wentzcovitch, N. A. W. Holzwarth, Kanchan Sarkar, 2016, J. Comput. Phys..

Virtual laboratory for planetary materials: System service architecture overview

Evan F. Bollig, Gordon Erlebacher, David A. Yuen, 2007 .

Materials Research Society Symposium - Proceedings: Preface

Renata M. Wentzcovitch, Kenneth R. Poeppelmeier, Alexandra Navrotsky, 2002 .

Ab initio elasticity workflow in the VLab science gateway

Lahiru Gunathilake, Pedro R. C. da Silveira, Renata M. Wentzcovitch, 2013, XSEDE.

EPAW-1.0 code for evolutionary optimization of PAW datasets especially for high-pressure applications

Renata M. Wentzcovitch, N. A. W. Holzwarth, Kanchan Sarkar, 2018, Comput. Phys. Commun..

High-pressure materials research : symposium held December 1-4, 1997, Boston, Massachusetts, U.S.A.

Renata M. Wentzcovitch, 1998 .

cij: A Python code for quasiharmonic thermoelasticity

Renata M. Wentzcovitch, Gaurav Shukla, Xin Deng, 2021, Comput. Phys. Commun..

1 THERMODYNAMIC PROPERTIES AND PHASE RELATIONS IN MANTLE MINERALS INVESTIGATED BY FIRST PRINICIPLES QUASIHARMONIC THEORY

Renata M. Wentzcovitch, Zhongqing Wu, R. Wentzcovitch, 2010 .

Ultrahigh-pressure phases of H2O ice predicted using an adaptive genetic algorithm

Renata M. Wentzcovitch, Min Ji, Koichiro Umemoto, 2011, 1108.4164.

Ab initio study of MgSiO3 and CaSiO3 perovskites at lower-mantle pressures

Geoffrey D. Price, Renata M. Wentzcovitch, G. D. Price, 1995 .

The high‐pressure electronic spin transition in iron: Potential impacts upon mantle mixing

Renata M. Wentzcovitch, W. R. Peltier, M. H. Shahnas, 2011 .

Thermodynamic properties and phase relations in mantle minerals investigated by first principles quasiharmonic theory

Renata M. Wentzcovitch, Zhongqing Wu, R. Wentzcovitch, 2010 .

Two-stage dissociation in MgSiO3 post-perovskite

Renata M. Wentzcovitch, Koichiro Umemoto, R. Wentzcovitch, 2011 .

Dissociation of MgSiO3 in the Cores of Gas Giants and Terrestrial Exoplanets

Renata M. Wentzcovitch, Koichiro Umemoto, Philip B. Allen, 2006, Science.

First principles molecular dynamics of Li: Test of a new algorithm

Renata M. Wentzcovitch, J. Martins, R. Wentzcovitch, 1991 .

First-principles study of electronic and structural properties of CuO

Renata M. Wentzcovitch, Matteo Cococcioni, M. Cococcioni, 2011, 1107.4399.

Electronic and crystal structure of fully strained LaNiO3 films

Ilya Krivorotov, Renata M. Wentzcovitch, Allen M. Goldman, 2003 .

Theoretical and computational methods in mineral physics : geophysical applications

Renata M. Wentzcovitch, Lars Stixrude, L. Stixrude, 2010 .

Spin crossover in ferropericlase and velocity heterogeneities in the lower mantle

Renata M. Wentzcovitch, Zhongqing Wu, R. Wentzcovitch, 2014, Proceedings of the National Academy of Sciences.

First Principles Quasiharmonic Thermoelasticity of Mantle Minerals

Renata M. Wentzcovitch, Pierre Carrier, Zhongqing Wu, 2010 .

Effect of the d electrons on phase transitions in transition-metal sesquioxides

Renata M. Wentzcovitch, Koichiro Umemoto, R. Wentzcovitch, 2011, PCM 2011.

Reviews in Mineralogy and Geochemistry: Preface

Renata M. Wentzcovitch, Lars Stixrude, L. Stixrude, 2010 .

High‐pressure elastic properties of major materials of Earth's mantle from first principles

Renata M. Wentzcovitch, Lars Stixrude, Bijaya B. Karki, 2001 .

Anomalous thermodynamic properties in ferropericlase throughout its spin crossover transition

Stefano de Gironcoli, Renata M. Wentzcovitch, João F. Justo, 2009 .

Influence of iron on the elastic properties of wadsleyite and ringwoodite

Renata M. Wentzcovitch, R. Wentzcovitch, M. Núñez-Valdez, 2010 .

First-principles prediction of crystal structures at high temperatures using the quasiharmonic approximation

Jun Tsuchiya, Renata M. Wentzcovitch, Pierre Carrier, 2007 .

The Hubbard U correction for iron-bearing minerals: A discussion based on (Mg,Fe)SiO3 perovskite

Renata M. Wentzcovitch, Matteo Cococcioni, Koichiro Umemoto, 2011 .

Quasiharmonic thermal elasticity of crystals: An analytical approach

Renata M. Wentzcovitch, Zhongqing Wu, R. Wentzcovitch, 2011 .