Beran, Gregory J O : rechercher sur Z-Library

Le plus grand référentiel d'articles scientifiques au monde. 70,000,000+ d'articles gratuitement.

Don't use scam websites

Livres
Articles (103)
Les plus populaires
Liste
- Liste
- Tableau

1

Fragment and localized orbital methods in electronic structure theory

Beran, Gregory J. O., Hirata, So

Journal:

Physical Chemistry Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 1.40 MB

english, 2012

2

[American Institute of Aeronautics and Astronautics 47th AIAA Aerospace Sciences Meeting including The New Horizons Forum and Aerospace Exposition - Orlando, Florida ()] 47th AIAA Aerospace Sciences Meeting including The New Horizons Forum and Aerospace Exposition - The Physics of an Optimized Flapping Wing Micro Air Vehicle

Chabalko, Christopher, Snyder, Richard, Beran, Phil, Parker, Gregory

Année:

2009

Langue:

english

Fichier:

PDF, 1.84 MB

english, 2009

3

Symmetry breaking in benzene and larger aromatic molecules within generalized valence bond coupled cluster methods

Lawler, Keith V., Beran, Gregory J. O., Head-Gordon, Martin

Journal:

The Journal of Chemical Physics

Année:

2008

Langue:

english

Fichier:

PDF, 940 KB

english, 2008

4

Modeling Polymorphic Molecular Crystals with Electronic Structure Theory

Beran, Gregory J. O.

Journal:

Chemical Reviews

Année:

2016

Langue:

english

Fichier:

PDF, 4.26 MB

english, 2016

5

Crystal structure of the meta-stable intermediate in the photomechanical, crystal-to-crystal reaction of 9-tert-butyl anthracene ester

Yang, Chen, Zhu, Lingyan, Kudla, Ryan A., Hartman, Joshua D., Al-Kaysi, Rabih O., Monaco, Stephen, Schatschneider, Bohdan, Magalhães, Alviclér, Beran, Gregory J. O., Bardeen, Christopher J., Mueller,

Journal:

Année:

2016

Langue:

english

Fichier:

PDF, 4.27 MB

english, 2016

6

A Springloaded Metal-Ligand Mesocate Allows Access to Trapped Intermediates of Self-Assembly

Bogie, Paul M., Holloway, Lauren R., Lyon, Yana, Onishi, Nicole C., Beran, Gregory J. O., Julian, Ryan R., Hooley, Richard J.

Journal:

Inorganic Chemistry

Année:

2018

Langue:

english

Fichier:

PDF, 2.89 MB

english, 2018

7

First-Principles Thermochemistry for the Production of TiO2 from TiCl4

West, Richard H., Beran, Gregory J. O., Green, William H., Kraft, Markus

Journal:

Journal of Physical Chemistry A

Année:

2007

Langue:

english

Fichier:

PDF, 282 KB

english, 2007

8

Conductance of a conjugated molecule with carbon nanotube contacts

Bruque, Nicolas, Ashraf, M., Beran, Gregory, Helander, Thomas, Lake, Roger

Journal:

Physical Review B

Année:

2009

Langue:

english

Fichier:

PDF, 1.02 MB

english, 2009

9

The evolution of the RCSB Protein Data Bank website

Philip E. Bourne, Bojan Beran, Chunxiao Bi, Wolfgang F. Bluhm, Dimitris Dimitropoulos, Zukang Feng, David S. Goodsell, Andreas Prlić, Gregory B. Quinn, Peter W. Rose, John Westbrook, Benjamin Yukich,

Journal:

Wiley Interdisciplinary Reviews: Computational Molecular Science

Année:

2011

Langue:

english

Fichier:

PDF, 263 KB

english, 2011

10

Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization

Wen, Shuhao, Beran, Gregory J. O.

Journal:

Journal of Chemical Theory and Computation

Année:

2011

Langue:

english

Fichier:

PDF, 947 KB

english, 2011

11

Implicit and explicit category learning by capuchin monkeys (Cebus apella).

Smith, J. David, Crossley, Matthew J., Boomer, Joseph, Church, Barbara A., Beran, Michael J., Ashby, F. Gregory

Journal:

Journal of Comparative Psychology

Année:

2012

Langue:

english

Fichier:

PDF, 612 KB

english, 2012

12

Crystal Polymorphism in Oxalyl Dihydrazide: Is Empirical DFT-D Accurate Enough?

Wen, Shuhao, Beran, Gregory J. O.

Journal:

Journal of Chemical Theory and Computation

Année:

2012

Langue:

english

Fichier:

PDF, 620 KB

english, 2012

13

Implicit and explicit categorization: A tale of four species

J. David Smith, Mark E. Berg, Robert G. Cook, Matthew S. Murphy, Matthew J. Crossley, Joseph Boomer, Brian Spiering, Michael J. Beran, Barbara A. Church, F. Gregory Ashby, Randolph C. Grace

Journal:

Neuroscience & Biobehavioral Reviews

Année:

2012

Langue:

english

Fichier:

PDF, 713 KB

english, 2012

14

Boron Carbides as Efficient, Metal-Free, Visible-Light-Responsive Photocatalysts

Liu, Jikai, Wen, Shuhao, Hou, Yang, Zuo, Fan, Beran, Gregory J. O., Feng, Pingyun

Journal:

Angewandte Chemie International Edition

Année:

2013

Langue:

english

Fichier:

PDF, 832 KB

english, 2013

15

Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations

Nanda, Kaushik D., Beran, Gregory J. O.

Journal:

The Journal of Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 685 KB

english, 2012

16

Predicting Organic Crystal Lattice Energies with Chemical Accuracy

Beran, Gregory J. O., Nanda, Kaushik

Journal:

The Journal of Physical Chemistry Letters

Année:

2010

Langue:

english

Fichier:

PDF, 1.62 MB

english, 2010

17

Second-order correction to perfect pairing: An inexpensive electronic structure method for the treatment of strong electron-electron correlations

Beran, Gregory J. O., Head-Gordon, Martin, Gwaltney, Steven R.

Journal:

The Journal of Chemical Physics

Année:

2006

Langue:

english

Fichier:

PDF, 217 KB

english, 2006

18

[American Institute of Aeronautics and Astronautics 48th AIAA/ASME/ASCE/AHS/ASC Structures, Structural Dynamics, and Materials Conference - Honolulu, Hawaii (23 April 2007 - 26 April 2007)] 48th AIAA/ASME/ASCE/AHS/ASC Structures, Structural Dynamics, and Materials Conference - A Design Optimization Strategy for Micro Air Vehicles

Snyder, Richard, Beran, Philip, Parker, Gregory, Blair, Maxwell

Année:

2007

Langue:

english

Fichier:

PDF, 541 KB

english, 2007

19

Approaching closed-shell accuracy for radicals using coupled cluster theory with perturbative triple substitutions

Beran, Gregory J. O., Gwaltney, Steven R., Head-Gordon, Martin

Journal:

Physical Chemistry Chemical Physics

Année:

2003

Langue:

english

Fichier:

PDF, 153 KB

english, 2003

20

Accelerating MP2C dispersion corrections for dimers and molecular crystals

Huang, Yuanhang, Shao, Yihan, Beran, Gregory J. O.

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 515 KB

english, 2013

21

Accidental Degeneracy in Crystalline Aspirin: New Insights from High-Level ab Initio Calculations

Wen, Shuhao, Beran, Gregory J. O.

Journal:

Crystal Growth & Design

Année:

2012

Langue:

english

Fichier:

PDF, 889 KB

english, 2012

22

Computational Investigation of Thermochemistry and Kinetics of Steam Methane Reforming on Ni(111) under Realistic Conditions

Blaylock, D. Wayne, Ogura, Teppei, Green, William H., Beran, Gregory J. O.

Journal:

The Journal of Physical Chemistry C

Année:

2009

Langue:

english

Fichier:

PDF, 311 KB

english, 2009

23

[American Institute of Aeronautics and Astronautics 46th AIAA/ASME/ASCE/AHS/ASC Structures, Structural Dynamics and Materials Conference - Austin, Texas ()] 46th AIAA/ASME/ASCE/AHS/ASC Structures, Structural Dynamics and Materials Conference - The Role of Viscosity in Store-Induced Limit-Cycle Oscillation

Parker, Gregory, Maple, Raymond, Beran, Philip

Année:

2005

Langue:

english

Fichier:

PDF, 1.88 MB

english, 2005

24

[American Institute of Aeronautics and Astronautics 47th AIAA/ASME/ASCE/AHS/ASC Structures, Structural Dynamics, and Materials Conference 14th AIAA/ASME/AHS Adaptive Structures Conference 7th - Newport, Rhode Island ()] 47th AIAA/ASME/ASCE/AHS/ASC Structures, Structural Dynamics, and Materials Conference<BR> 14th AIAA/ASME/AHS Adaptive Structures Conference<BR> 7th - Analysis of Store Effects on Limit-Cycle Oscillation

Parker, Gregory, Maple, Raymond, Beran, Philip

Année:

2006

Langue:

english

Fichier:

PDF, 2.47 MB

english, 2006

25

[American Institute of Aeronautics and Astronautics 45th AIAA Aerospace Sciences Meeting and Exhibit - Reno, Nevada ()] 45th AIAA Aerospace Sciences Meeting and Exhibit - A Computational Design Framework for Flapping Micro Air Vehicles

Blair, Maxwell, Parker, Gregory, Beran, Philip, Snyder, Richard

Année:

2007

Langue:

english

Fichier:

PDF, 697 KB

english, 2007

26

[American Institute of Aeronautics and Astronautics 49th AIAA Aerospace Sciences Meeting including the New Horizons Forum and Aerospace Exposition - Orlando, Florida ()] 49th AIAA Aerospace Sciences Meeting including the New Horizons Forum and Aerospace Exposition - Multidisciplinary Optimization of a Hovering Wing with a Service-Oriented Framework and Experimental Model Validation

Bryson, Dean, Stanford, Bret, McClung, Aaron, Sims, Travis, Miranda, Jose, Beran, Philip, Parker, Gregory

Année:

2011

Langue:

english

Fichier:

PDF, 1.76 MB

english, 2011

27

Electrochemical Reduction of Quinones: Interfacing Experiment and Theory for Defining Effective Radii of Redox Moieties †

Bao, Duoduo, Ramu, Sangeetha, Contreras, Antonio, Upadhyayula, Srigokul, Vasquez, Jacob M., Beran, Gregory, Vullev, Valentine I.

Journal:

Journal of Physical Chemistry B

Année:

2010

Langue:

english

Fichier:

PDF, 3.04 MB

english, 2010

28

Achieving High-Accuracy Intermolecular Interactions by Combining Coulomb-Attenuated Second-Order Møller–Plesset Perturbation Theory with Coupled Kohn–Sham Dispersion

Huang, Yuanhang, Goldey, Matthew, Head-Gordon, Martin, Beran, Gregory J. O.

Journal:

Journal of Chemical Theory and Computation

Année:

2014

Langue:

english

Fichier:

PDF, 1.31 MB

english, 2014

29

[American Institute of Aeronautics and Astronautics 51st AIAA Aerospace Sciences Meeting including the New Horizons Forum and Aerospace Exposition - Grapevine (Dallas/Ft. Worth Region), Texas ()] 51st AIAA Aerospace Sciences Meeting including the New Horizons Forum and Aerospace Exposition - Flapping Micro Air Vehicle: Wing Fabrication and Analysis

Dawson, Jaderic, Smith, Todd, Parker, Gregory, Huang, George, Beran, Philip

Année:

2013

Langue:

english

Fichier:

PDF, 1.19 MB

english, 2013

30

Search for Stratospheric Bromine Reservoir Species: Theoretical Study of the Photostability of Mono-, Tri-, and Pentacoordinated Bromine Compounds

Lee, Timothy J., Mejia, Cesar N., Beran, Gregory J. O., Head-Gordon, Martin

Journal:

Journal of Physical Chemistry A

Année:

2005

Langue:

english

Fichier:

PDF, 145 KB

english, 2005

31

What Governs the Proton Ordering in Ice XV?

Nanda, Kaushik D., Beran, Gregory J. O.

Journal:

The Journal of Physical Chemistry Letters

Année:

2013

Langue:

english

Fichier:

PDF, 1.17 MB

english, 2013

32

Exploiting space-group symmetry in fragment-based molecular crystal calculations

Heit, Yonaton, Beran, Gregory J. O.

Journal:

Journal of Computational Chemistry

Année:

2014

Langue:

english

Fichier:

PDF, 649 KB

english, 2014

33

On the Nature of Unrestricted Orbitals in Variational Active Space Wave Functions

Beran, Gregory J., Head-Gordon, Martin

Journal:

Journal of Physical Chemistry A

Année:

2006

Langue:

english

Fichier:

PDF, 126 KB

english, 2006

34

Nitrogen Activation via Three-Coordinate Molybdenum Complexes: Comparison of Density Functional Theory Performance with Wave Function Based Methods

Graham, David C., Beran, Gregory J. O., Head-Gordon, Martin, Christian, Gemma, Stranger, Robert, Yates, Brian F.

Journal:

Journal of Physical Chemistry A

Année:

2005

Langue:

english

Fichier:

PDF, 245 KB

english, 2005

35

Unrestricted Perfect Pairing: The Simplest Wave-Function-Based Model Chemistry beyond Mean Field

Beran, Gregory J. O., Austin, Brian, Sodt, Alex, Head-Gordon, Martin

Journal:

Journal of Physical Chemistry A

Année:

2005

Langue:

english

Fichier:

PDF, 180 KB

english, 2005

36

Toward a Comprehensive Model of the Synthesis of TiO 2 Particles from TiCl 4

West, Richard H., Celnik, Matthew S., Inderwildi, Oliver R., Kraft, Markus, Beran, Gregory J. O., Green, William H.

Journal:

Industrial & Engineering Chemistry Research

Année:

2007

Langue:

english

Fichier:

PDF, 277 KB

english, 2007

37

Boron Carbides as Efficient, Metal-Free, Visible-Light-Responsive Photocatalysts

Liu, Jikai, Wen, Shuhao, Hou, Yang, Zuo, Fan, Beran, Gregory J. O., Feng, Pingyun

Journal:

Angewandte Chemie

Année:

2013

Langue:

english

Fichier:

PDF, 1.58 MB

english, 2013

38

Spatially Homogeneous QM/MM for Systems of Interacting Molecules with on-the-Fly ab Initio Force-Field Parametrization

Sebetci, Ali, Beran, Gregory J. O.

Journal:

Journal of Chemical Theory and Computation

Année:

2010

Langue:

english

Fichier:

PDF, 394 KB

english, 2010

39

The Structure of the Protonated Adenine Dimer by Infrared Multiple Photon Dissociation Spectroscopy and Electronic Structure Calculations

Rajabi, Khadijeh, Theel, Kelly, Gillis, Elizabeth A. L., Beran, Gregory, Fridgen, Travis D.

Journal:

Journal of Physical Chemistry A

Année:

2009

Langue:

english

Fichier:

PDF, 4.34 MB

english, 2009

40

Vibrations of a chelated proton in a protonated tertiary diamine

Beran, Gregory J. O., Chronister, Eric L., Daemen, Luke L., Moehlig, Aaron R., Mueller, Leonard J., Oomens, Jos, Rice, Andrew, Santiago-Dieppa, David R., Tham, Fook S., Theel, Kelly, Yaghmaei, Sepideh

Journal:

Physical Chemistry Chemical Physics

Année:

2011

Langue:

english

Fichier:

PDF, 3.20 MB

english, 2011

41

Practical quantum mechanics-based fragment methods for predicting molecular crystal properties

Wen, Shuhao, Nanda, Kaushik, Huang, Yuanhang, Beran, Gregory J. O.

Journal:

Physical Chemistry Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 2.08 MB

english, 2012

42

Fragment-Based Electronic Structure Approach for Computing Nuclear Magnetic Resonance Chemical Shifts in Molecular Crystals

Hartman, Joshua D., Beran, Gregory J. O.

Journal:

Journal of Chemical Theory and Computation

Année:

2014

Langue:

english

Fichier:

PDF, 1.70 MB

english, 2014

43

Extracting dominant pair correlations from many-body wave functions

Beran, Gregory J. O., Head-Gordon, Martin

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 507 KB

english, 2004

44

Can coupled cluster singles and doubles be approximated by a valence active space model?

Beran, Gregory J. O., Gwaltney, Steven R., Head-Gordon, Martin

Journal:

The Journal of Chemical Physics

Année:

2002

Langue:

english

Fichier:

PDF, 334 KB

english, 2002

45

Influenza symptoms and their impact on elderly adults: randomised trial of AS03-adjuvanted or non-adjuvanted inactivated trivalent seasonal influenza vaccines

van Essen, Gerrit A., Beran, Jiri, Devaster, Jeanne-Marie, Durand, Christelle, Duval, Xavier, Esen, Meral, Falsey, Ann R., Feldman, Gregory, Gervais, Pierre, Innis, Bruce L., Kovac, Martina, Launay, O

Journal:

Influenza and Other Respiratory Viruses

Année:

2014

Langue:

english

Fichier:

PDF, 276 KB

english, 2014

46

Calculation of Complex Bio- and Organic Systems: From Ground-State Reactivity and Spectroscopy to Excited-State Dynamics

Dreuw, Andreas, Beran, Gregory J. O., Neugebauer, Johannes

Journal:

Année:

2014

Langue:

english

Fichier:

PDF, 589 KB

english, 2014

47

Communication: Constructing an implicit quantum mechanical/molecular mechanics solvent model by coarse-graining explicit solvent

Theel, Kelly L., Wen, Shuhao, Beran, Gregory J. O.

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 489 KB

english, 2013

48

Book Reviews

Merrett, Christopher D., McKinney, Joseph A., Andrew, Caroline, Jockel, Joseph T., Beran, Carol L., Millard, Gregory, Porterfield, Amanda

Journal:

The American Review of Canadian Studies

Année:

2002

Langue:

english

Fichier:

PDF, 1.01 MB

english, 2002

49

A New Era for ab initio Molecular Crystal Lattice Energy Prediction

Beran, Gregory J. O.

Journal:

Angewandte Chemie International Edition

Année:

2014

Langue:

english

Fichier:

PDF, 538 KB

english, 2014

50

Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields

Beran, Gregory J. O.

Journal:

The Journal of Chemical Physics

Année:

2009

Langue:

english

Fichier:

PDF, 458 KB

english, 2009