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Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences
Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences
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Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences

Bochevarov, Art D. ; Harder, Edward ; Hughes, Thomas F. ; Greenwood, Jeremy R. ; Braden, Dale A. ; Philipp, Dean M. ; Rinaldo, David ; Halls, Mathew D. ; Zhang, Jing ; Friesner, Richard A.

International journal of quantum chemistry, 2013-09, Vol.113 (18), p.2110-2142 [Periódico revisado por pares]

Hoboken: Blackwell Publishing Ltd

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2
Development of a Joint Hydrogen and Syngas Combustion Mechanism Based on an Optimization Approach
Development of a Joint Hydrogen and Syngas Combustion Mechanism Based on an Optimization Approach
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Development of a Joint Hydrogen and Syngas Combustion Mechanism Based on an Optimization Approach

Varga, Tamás ; Olm, Carsten ; Nagy, Tibor ; Zsély, István Gy ; Valkó, Éva ; Pálvölgyi, Róbert ; Curran, Henry. J. ; Turányi, Tamás

International journal of chemical kinetics, 2016-08, Vol.48 (8), p.407-422 [Periódico revisado por pares]

United States: Blackwell Publishing Ltd

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3
Aiming at an accurate prediction of vibrational and electronic spectra for medium-to-large molecules: An overview
Aiming at an accurate prediction of vibrational and electronic spectra for medium-to-large molecules: An overview
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Aiming at an accurate prediction of vibrational and electronic spectra for medium-to-large molecules: An overview

Bloino, Julien ; Baiardi, Alberto ; Biczysko, Malgorzata

International journal of quantum chemistry, 2016-11, Vol.116 (21), p.1543-1574 [Periódico revisado por pares]

Hoboken: Blackwell Publishing Ltd

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4
Uncertainty quantification in thermochemistry, benchmarking electronic structure computations, and Active Thermochemical Tables
Uncertainty quantification in thermochemistry, benchmarking electronic structure computations, and Active Thermochemical Tables
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Uncertainty quantification in thermochemistry, benchmarking electronic structure computations, and Active Thermochemical Tables

Ruscic, Branko

International journal of quantum chemistry, 2014-09, Vol.114 (17), p.1097-1101 [Periódico revisado por pares]

Hoboken: Blackwell Publishing Ltd

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5
First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties
First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties
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First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties

von Lilienfeld, O. Anatole

International journal of quantum chemistry, 2013-06, Vol.113 (12), p.1676-1689 [Periódico revisado por pares]

Hoboken: Wiley Subscription Services, Inc., A Wiley Company

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6
Causal mediation analysis with multiple mediators
Causal mediation analysis with multiple mediators
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Causal mediation analysis with multiple mediators

Daniel, R. M. ; De Stavola, B. L. ; Cousens, S. N. ; Vansteelandt, S.

Biometrics, 2015-03, Vol.71 (1), p.1-14 [Periódico revisado por pares]

England: Blackwell Publishing Ltd

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7
Generalized vibrational perturbation theory for rotovibrational energies of linear, symmetric and asymmetric tops: Theory, approximations, and automated approaches to deal with medium-to-large molecular systems
Generalized vibrational perturbation theory for rotovibrational energies of linear, symmetric and asymmetric tops: Theory, approximations, and automated approaches to deal with medium-to-large molecular systems
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Generalized vibrational perturbation theory for rotovibrational energies of linear, symmetric and asymmetric tops: Theory, approximations, and automated approaches to deal with medium-to-large molecular systems

Piccardo, Matteo ; Bloino, Julien ; Barone, Vincenzo

International journal of quantum chemistry, 2015-08, Vol.115 (15), p.948-982 [Periódico revisado por pares]

United States: Blackwell Publishing Ltd

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8
Community-Derived Standards for LA-ICP-MS U-(Th-)Pb Geochronology - Uncertainty Propagation, Age Interpretation and Data Reporting
Community-Derived Standards for LA-ICP-MS U-(Th-)Pb Geochronology - Uncertainty Propagation, Age Interpretation and Data Reporting
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Community-Derived Standards for LA-ICP-MS U-(Th-)Pb Geochronology - Uncertainty Propagation, Age Interpretation and Data Reporting

Horstwood, Matthew S. A. ; Košler, Jan ; Gehrels, George ; Jackson, Simon E. ; McLean, Noah M. ; Paton, Chad ; Pearson, Norman J. ; Sircombe, Keith ; Sylvester, Paul ; Vermeesch, Pieter ; Bowring, James F. ; Condon, Daniel J. ; Schoene, Blair

Geostandards and geoanalytical research, 2016-09, Vol.40 (3), p.311-332 [Periódico revisado por pares]

Hoboken: Blackwell Publishing Ltd

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9
QCTFF: On the construction of a novel protein force field
QCTFF: On the construction of a novel protein force field
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QCTFF: On the construction of a novel protein force field

Popelier, Paul L. A.

International journal of quantum chemistry, 2015-08, Vol.115 (16), p.1005-1011 [Periódico revisado por pares]

Hoboken: Blackwell Publishing Ltd

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10
Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM data
Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM data
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Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM data

Salvadori, Andrea ; Del Frate, Gianluca ; Pagliai, Marco ; Mancini, Giordano ; Barone, Vincenzo

International journal of quantum chemistry, 2016-11, Vol.116 (22), p.1731-1746 [Periódico revisado por pares]

United States: Blackwell Publishing Ltd

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