Marenich, Aleksandr V. : 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 (39)
Les plus populaires
Liste
- Liste
- Tableau

1

Quantum Mechanical Continuum Solvation Models for Ionic Liquids

Bernales, Varinia S., Marenich, Aleksandr V., Contreras, Renato, Cramer, Christopher J., Truhlar, Donald G.

Journal:

Journal of Physical Chemistry B

Année:

2012

Langue:

english

Fichier:

PDF, 472 KB

english, 2012

2

Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models

McGrath, Matthew J., Kuo, I-F. Will, Ngouana W., Brice F., Ghogomu, Julius N., Mundy, Christopher J., Marenich, Aleksandr V., Cramer, Christopher J., Truhlar, Donald G., Siepmann, J. Ilja

Journal:

Physical Chemistry Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 1.23 MB

english, 2013

3

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

Marenich, Aleksandr V., Cramer, Christopher J., Truhlar, Donald G.

Journal:

Journal of Physical Chemistry B

Année:

2009

Langue:

english

Fichier:

PDF, 175 KB

english, 2009

4

Resolution of a Challenge for Solvation Modeling: Calculation of Dicarboxylic Acid Dissociation Constants Using Mixed Discrete–Continuum Solvation Models

Marenich, Aleksandr V., Ding, Wendu, Cramer, Christopher J., Truhlar, Donald G.

Journal:

The Journal of Physical Chemistry Letters

Année:

2012

Langue:

english

Fichier:

PDF, 459 KB

english, 2012

5

Universal Solvation Model Based on the Generalized Born Approximation with Asymmetric Descreening

Marenich, Aleksandr V., Cramer, Christopher J., Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Année:

2009

Langue:

english

Fichier:

PDF, 180 KB

english, 2009

6

Electronic Absorption Spectra and Solvatochromic Shifts by the Vertical Excitation Model: Solvated Clusters and Molecular Dynamics Sampling

Marenich, Aleksandr V., Cramer, Christopher J., Truhlar, Donald G.

Journal:

Journal of Physical Chemistry B

Année:

2015

Langue:

english

Fichier:

PDF, 1.15 MB

english, 2015

7

The role of the cubic and quartic Jahn–Teller coupling in the ground electronic state of the methoxy radical CH3O

Aleksandr V. Marenich, James E. Boggs

Journal:

Chemical Physics Letters

Année:

2005

Langue:

english

Fichier:

PDF, 130 KB

english, 2005

8

The molecular structure, spin–vibronic energy levels, and thermochemistry of CH3O

Aleksandr V. Marenich, James E. Boggs

Journal:

Journal of Molecular Structure

Année:

2006

Langue:

english

Fichier:

PDF, 228 KB

english, 2006

9

Equation-of-motion coupled-cluster study of Jahn–Teller effect in X2E CF3O• and CF3S•

Aleksandr V. Marenich, James E. Boggs

Journal:

International Journal of Quantum Chemistry

Année:

2006

Langue:

english

Fichier:

PDF, 182 KB

english, 2006

10

Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models

Raphael F. Ribeiro, Aleksandr V. Marenich, Christopher J. Cramer, Donald G. Truhlar

Journal:

Journal of Computer-Aided Molecular Design

Année:

2010

Langue:

english

Fichier:

PDF, 669 KB

english, 2010

11

The solvation, partitioning, hydrogen bonding, and dimerization of nucleotide bases: a multifaceted challenge for quantum chemistry

Ribeiro, Raphael F., Marenich, Aleksandr V., Cramer, Christopher J., Truhlar, Donald G.

Journal:

Physical Chemistry Chemical Physics

Année:

2011

Langue:

english

Fichier:

PDF, 2.24 MB

english, 2011

12

A model spin-vibronic Hamiltonian for twofold degenerate electron systems: A variational ab initio study of X̃ [sup 2]E CH[sub 3]O[sup ●]

Marenich, Aleksandr V., Boggs, James E.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 399 KB

english, 2005

13

Ab Initio Study of Spin-Vibronic Dynamics in the Ground X̃2E and Excited Ã2A1 Electronic States of CH3S•

Marenich, Aleksandr V., Boggs, James E.

Journal:

Journal of Chemical Theory and Computation

Année:

2005

Langue:

english

Fichier:

PDF, 196 KB

english, 2005

14

Practical computation of electronic excitation in solution: vertical excitation model

Marenich, Aleksandr V., Cramer, Christopher J., Truhlar, Donald G., Guido, Ciro A., Mennucci, Benedetta, Scalmani, Giovanni, Frisch, Michael J.

Journal:

Chemical Science

Année:

2011

Langue:

english

Fichier:

PDF, 319 KB

english, 2011

15

Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges

Marenich, Aleksandr V., Olson, Ryan M., Kelly, Casey P., Cramer, Christopher J., Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Année:

2007

Langue:

english

Fichier:

PDF, 373 KB

english, 2007

16

Structural and thermochemical properties of the hydroxymethyl (CH[sub 2]OH) radical: A high precision ab initio study

Marenich, Aleksandr V., Boggs, James E.

Journal:

The Journal of Chemical Physics

Année:

2003

Langue:

english

Fichier:

PDF, 355 KB

english, 2003

17

A variational study of nuclear dynamics and structural flexibility of the CH[sub 2]OH radical

Marenich, Aleksandr V., Boggs, James E.

Journal:

The Journal of Chemical Physics

Année:

2003

Langue:

english

Fichier:

PDF, 414 KB

english, 2003

18

Free Energies of Solvation with Surface, Volume, and Local Electrostatic Effects and Atomic Surface Tensions to Represent the First Solvation Shell

Liu, Junjun, Kelly, Casey P., Goren, Alan C., Marenich, Aleksandr V., Cramer, Christopher J., Truhlar, Donald G., Zhan, Chang-Guo

Journal:

Journal of Chemical Theory and Computation

Année:

2010

Langue:

english

Fichier:

PDF, 236 KB

english, 2010

19

Generalized Born Solvation Model SM12

Marenich, Aleksandr V., Cramer, Christopher J., Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Année:

2013

Langue:

english

Fichier:

PDF, 848 KB

english, 2013

20

Performance of SM6, SM8, and SMD on the SAMPL1 Test Set for the Prediction of Small-Molecule Solvation Free Energies †

Marenich, Aleksandr V., Cramer, Christopher J., Truhlar, Donald G.

Journal:

Journal of Physical Chemistry B

Année:

2009

Langue:

english

Fichier:

PDF, 75 KB

english, 2009

21

Construction of Pourbaix Diagrams for Ruthenium-Based Water-Oxidation Catalysts by Density Functional Theory

Marenich, Aleksandr V., Majumdar, Abir, Lenz, Michelle, Cramer, Christopher J., Truhlar, Donald G.

Journal:

Angewandte Chemie

Année:

2012

Langue:

english

Fichier:

PDF, 529 KB

english, 2012

22

Construction of Pourbaix Diagrams for Ruthenium-Based Water-Oxidation Catalysts by Density Functional Theory

Marenich, Aleksandr V., Majumdar, Abir, Lenz, Michelle, Cramer, Christopher J., Truhlar, Donald G.

Journal:

Angewandte Chemie International Edition

Année:

2012

Langue:

english

Fichier:

PDF, 536 KB

english, 2012

23

Perspective on Foundations of Solvation Modeling: The Electrostatic Contribution to the Free Energy of Solvation

Marenich, Aleksandr V., Cramer, Christopher J., Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Année:

2008

Langue:

english

Fichier:

PDF, 118 KB

english, 2008

24

Reduced and quenched polarizabilities of interior atoms in molecules

Marenich, Aleksandr V., Cramer, Christopher J., Truhlar, Donald G.

Journal:

Chemical Science

Année:

2013

Langue:

english

Fichier:

PDF, 1.07 MB

english, 2013

25

Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation

Ribeiro, Raphael F., Marenich, Aleksandr V., Cramer, Christopher J., Truhlar, Donald G.

Journal:

Journal of Physical Chemistry B

Année:

2011

Langue:

english

Fichier:

PDF, 885 KB

english, 2011

26

Uniform Treatment of Solute–Solvent Dispersion in the Ground and Excited Electronic States of the Solute Based on a Solvation Model with State-Specific Polarizability

Marenich, Aleksandr V., Cramer, Christopher J., Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Année:

2013

Langue:

english

Fichier:

PDF, 504 KB

english, 2013

27

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases

Marenich, Aleksandr V., Jerome, Steven V., Cramer, Christopher J., Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Année:

2012

Langue:

english

Fichier:

PDF, 1.80 MB

english, 2012

28

Jahn−Teller Effect versus Spin−Orbit Coupling in X 2 E CH 3 S: An ab Initio Study by the Equation-of-Motion Coupled Cluster Method and Multiconfiguration Quasi-Degenerate Second-Order Perturbation Theory

Marenich, Aleksandr V., Boggs, James E.

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 191 KB

english, 2004

29

Molecular Spectroscopy beyond the Born−Oppenheimer Approximation: A Computational Study of the CF 3 O and CF 3 S Radicals †

Marenich, Aleksandr V., Boggs, James E.

Journal:

Journal of Physical Chemistry A

Année:

2007

Langue:

english

Fichier:

PDF, 181 KB

english, 2007

30

Configuration Interaction-Corrected Tamm–Dancoff Approximation: A Time-Dependent Density Functional Method with the Correct Dimensionality of Conical Intersections

Li, Shaohong L., Marenich, Aleksandr V., Xu, Xuefei, Truhlar, Donald G.

Journal:

The Journal of Physical Chemistry Letters

Année:

2014

Langue:

english

Fichier:

PDF, 2.72 MB

english, 2014

31

Sorting Out the Relative Contributions of Electrostatic Polarization, Dispersion, and Hydrogen Bonding to Solvatochromic Shifts on Vertical Electronic Excitation Energies

Marenich, Aleksandr V., Cramer, Christopher J., Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Année:

2010

Langue:

english

Fichier:

PDF, 518 KB

english, 2010

32

Vibrational Spectrum and Thermochemistry of the Formyl (HCO) Radical: A Variational Study by the Coupled Cluster CCSD(T) Method with Complete Basis Set Extrapolation

Marenich, Aleksandr V., Boggs, James E.

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 74 KB

english, 2004

33

Polarization Effects in Aqueous and Nonaqueous Solutions

Marenich, Aleksandr V., Olson, Ryan M., Chamberlin, Adam C., Cramer, Christopher J., Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Année:

2007

Langue:

english

Fichier:

PDF, 216 KB

english, 2007

34

Coupled Cluster CCSD(T) Calculations of Equilibrium Geometries, Anharmonic Force Fields, and Thermodynamic Properties of the Formyl (HCO) and Isoformyl (COH) Radical Species

Marenich, Aleksandr V., Boggs, James E.

Journal:

Journal of Physical Chemistry A

Année:

2003

Langue:

english

Fichier:

PDF, 75 KB

english, 2003

35

Mechanistic Analysis of the Base-Catalyzed HF Elimination from 4-Fluoro-4-(4′-nitrophenyl)butane-2-one Based on Liquid-Phase Kinetic Isotope Effects Calculated by Dynamics Modeling with Multidimensional Tunneling †

Kim, Yongho, Marenich, Aleksandr V., Zheng, Jingjing, Kim, Kyung Hyun, Kołodziejska-Huben, Magdalena, Rostkowski, Michał, Paneth, Piotr, Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Année:

2009

Langue:

english

Fichier:

PDF, 816 KB

english, 2009

36

Charge Model 4 and Intramolecular Charge Polarization

Olson, Ryan M., Marenich, Aleksandr V., Cramer, Christopher J., Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Année:

2007

Langue:

english

Fichier:

PDF, 68 KB

english, 2007

37

Solvent Dependence of 14 N Nuclear Magnetic Resonance Chemical Shielding Constants as a Test of the Accuracy of the Computed Polarization of Solute Electron Densities by the Solvent

Ribeiro, Raphael F., Marenich, Aleksandr V., Cramer, Christopher J., Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Année:

2009

Langue:

english

Fichier:

PDF, 807 KB

english, 2009

38

Quantitative Antidiabetic Activity Prediction for the Class of Guanidino- and Aminoguanidinopropionic Acid Analogs Based on Electron-Conformational Studies

Marenich, Aleksandr V., Yong, Pei-Han, Bersuker, Isaac B., Boggs, James E.

Journal:

Journal of Chemical Information and Modeling

Année:

2008

Langue:

english

Fichier:

PDF, 304 KB

english, 2008

39

Computational electrochemistry: prediction of liquid-phase reduction potentials

Marenich, Aleksandr V., Ho, Junming, Coote, Michelle L., Cramer, Christopher J., Truhlar, Donald G.

Journal:

Physical Chemistry Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 2.23 MB

english, 2014