Publications of the theoretical chemistry group

You can find below the publication list of all members of the theoretical chemistry group at ENS. For the list of each individual member, please consult their personal webpage from the Members page.


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2017

PH-Sensitive Vibrational Probe Reveals a Cytoplasmic Protonated Cluster in Bacteriorhodopsin Article de journal

V A Lorenz-Fonfria; M Saita; T Lazarova; R Schlesinger; J Heberle; J T Hynes

Proceedings of the National Academy of Sciences of the United States of America, 114 (51), p. E10909-E10918, 2017, (cited By 5).

Translational versus Rotational Energy Flow in Water Solvation Dynamics Article de journal

R Rey; J T Hynes

Chemical Physics Letters, 683 , p. 483-487, 2017, (cited By 1).

Perspective: Structure and Ultrafast Dynamics of Biomolecular Hydration Shells Article de journal

D Laage; T Elsaesser; J T Hynes

Structural Dynamics, 4 (4), 2017, (cited By 14).

Dihydropteridine/Pteridine as a 2H+/2e- Redox Mediator for the Reduction of CO2 to Methanol: A Computational Study Article de journal

C -H Lim; A M Holder; J T Hynes; C B Musgrave

Journal of Physical Chemistry B, 121 (16), p. 4158-4167, 2017, (cited By 6).

Solvation Dynamics in Liquid Water. III. Energy Fluxes and Structural Changes Article de journal

R Rey; J T Hynes

Journal of Physical Chemistry B, 121 (6), p. 1377-1385, 2017, (cited By 4).

Chapter 3: A Transition State Theory Perspective for Enzymatic Reactions: Fundamentals and Applications Article de journal

J T Hynes; D Laage; I Tu~nón; V Moliner

RSC Theoretical and Computational Chemistry Series, 2017-January (9), p. 54-88, 2017, (cited By 0).

Covalent Functionalization by Cycloaddition Reactions of Pristine Defect-Free Graphene Article de journal

L Daukiya; C Mattioli; D Aubel; S Hajjar-Garreau; F Vonau; E Denys; G Reiter; J Fransson; E Perrin; M -L Bocquet; C Bena; A Gourdon; L Simon

ACS Nano, 11 (1), p. 627–634, 2017.

Controlled spin switching in a metallocene molecular junction Article de journal

M Ormaza; P Abufager; B Verlhac; N Bachellier; M -L Bocquet; N Lorente; L Limot

Nature Communications, 8 (1), 2017.

Adatom Coadsorption with Three-Dimensional Cyclophanes on Ag(111) Article de journal

K Scheil; N Lorente; M -L Bocquet; P C Hess; M Mayor; R Berndt

Journal of Physical Chemistry C, 121 (45), p. 25303–25308, 2017.

Efficient Spin-Flip Excitation of a Nickelocene Molecule Article de journal

M Ormaza; N Bachellier; M N Faraggi; B Verlhac; P Abufager; P Ohresser; L Joly; M Romeo; F Scheurer; M -L Bocquet; N Lorente; L Limot

Nano Letters, 17 (3), p. 1877–1882, 2017.

Ligand-Induced Energy Shift and Localization of Kondo Resonances in Cobalt-Based Complexes on Cu(111) Article de journal

T Knaak; M Gruber; C Lindström; M -L Bocquet; J Heck; R Berndt

Nano Letters, 17 (11), p. 7146–7151, 2017.

New avenues for the large-scale harvesting of blue energy Article de journal

A Siria; M -L Bocquet; L Bocquet

Nature Reviews Chemistry, 1 (11), 2017.

Coupled Valence-Bond State Molecular Dynamics Description of an Enzyme-Catalyzed Reaction in a Non-Aqueous Organic Solvent Article de journal

E Duboué-Dijon; E Pluhařová; D Domin; K Sen; A C Fogarty; N Chéron; D Laage

Journal of Physical Chemistry B, 121 (29), p. 7027–7041, 2017.

A Hybrid Knowledge-Based and Empirical Scoring Function for Protein-Ligand Interaction: SMoG2016 Article de journal

T Debroise; E I Shakhnovich; N Chéron

Journal of Chemical Information and Modeling, 57 (3), p. 584–593, 2017.

Effect of sampling on BACE-1 ligands binding free energy predictions via MM-PBSA calculations Article de journal

N Chéron; E I Shakhnovich

Journal of Computational Chemistry, 38 (22), p. 1941–1951, 2017.

Chapter 13: Effects of Water and Non-Aqueous Solvents on Enzyme Activity Livre

E Pluhav rová; N Chéron; D Laage

2017.

Ab Initio Simulations of Water Dynamics in Aqueous TMAO Solutions: Temperature and Concentration Effects Article de journal

G Stirnemann; E Duboué-Dijon; D Laage

Journal of Physical Chemistry B, 121 (49), p. 11189–11197, 2017.

Size and Origins of Long-Range Orientational Water Correlations in Dilute Aqueous Salt Solutions Article de journal

E Pluhařová; D Laage; P Jungwirth

Journal of Physical Chemistry Letters, 8 (9), p. 2031–2035, 2017.

Water Librations in the Hydration Shell of Phospholipids Article de journal

G Folpini; T Siebert; M Woerner; S Abel; D Laage; T Elsaesser

Journal of Physical Chemistry Letters, 8 (18), p. 4492–4497, 2017.

Corrugation in the Weakly Interacting Hexagonal-BN/Cu(111) System: Structure Determination by Combining Noncontact Atomic Force Microscopy and X-ray Standing Waves Article de journal

M Schwarz; A Riss; M Garnica; J Ducke; P S Deimel; D A Duncan; P K Thakur; T -L Lee; A P Seitsonen; J V Barth; F Allegretti; W Auwärter

ACS Nano, 11 (9), p. 9151–9161, 2017.

Advanced capabilities for materials modelling with Quantum ESPRESSO Article de journal

P Giannozzi; O Andreussi; T Brumme; O Bunau; M Buongiorno Nardelli; M Calandra; R Car; C Cavazzoni; D Ceresoli; M Cococcioni; N Colonna; I Carnimeo; A Dal Corso; S De Gironcoli; P Delugas; R A Distasio; A Ferretti; A Floris; G Fratesi; G Fugallo; R Gebauer; U Gerstmann; F Giustino; T Gorni; J Jia; M Kawamura; H -Y Ko; A Kokalj; E Kücükbenli; M Lazzeri; M Marsili; N Marzari; F Mauri; N L Nguyen; H -V Nguyen; A Otero-De-La-Roza; L Paulatto; S Poncé; D Rocca; R Sabatini; B Santra; M Schlipf; A P Seitsonen; A Smogunov; I Timrov; T Thonhauser; P Umari; N Vast; X Wu; S Baroni

Journal of Physics Condensed Matter, 29 (46), 2017.

Epitaxy-Induced Assembly and Enantiomeric Switching of an On-Surface Formed Dinuclear Organocobalt Complex Article de journal

R Hellwig; T Paintner; Z Chen; M Ruben; A P Seitsonen; F Klappenberger; H Brune; J V Barth

ACS Nano, 11 (2), p. 1347–1359, 2017.

N -Heterocyclic carbenes on close-packed coinage metal surfaces: Bis-carbene metal adatom bonding scheme of monolayer films on Au, Ag and Cu Article de journal

L Jiang; B Zhang; G Médard; A P Seitsonen; F Haag; F Allegretti; J Reichert; B Kuster; J V Barth; A C Papageorgiou

Chemical Science, 8 (12), p. 8301–8308, 2017.

An ab initio CASSCF study of zero field splitting fluctuations in the octet ground state of aqueous [Gd(III)(HPDO3A)(Ħ2O)] Article de journal

S Khan; R Pollet; R Vuilleumier; J Kowalewski; M Odelius

Journal of Chemical Physics, 147 (24), 2017.

Double differential cross sections for liquid water ionization by fast electron impact Article de journal

M L de Sanctis; M -F Politis; R Vuilleumier; C R Stia; O A Fojón

European Physical Journal D, 71 (5), 2017.

Fermi resonance in CO2: Mode assignment and quantum nuclear effects from first principles molecular dynamics Article de journal

M Basire; F Mouhat; G Fraux; A Bordage; J -L Hazemann; M Louvel; R Spezia; S Bonella; R Vuilleumier

Journal of Chemical Physics, 146 (13), 2017.

Fully Quantum Description of the Zundel Ion: Combining Variational Quantum Monte Carlo with Path Integral Langevin Dynamics Article de journal

F Mouhat; S Sorella; R Vuilleumier; A M Saitta; M Casula

Journal of Chemical Theory and Computation, 13 (6), p. 2400–2417, 2017.

Microscopic flow around a diffusing particle Article de journal

D Lesnicki; R Vuilleumier

Journal of Chemical Physics, 147 (9), 2017.

On the mass of atoms in molecules: Beyond the born-oppenheimer approximation Article de journal

A Scherrer; F Agostini; D Sebastiani; E K U Gross; R Vuilleumier

Physical Review X, 7 (3), 2017.

Transient hydrodynamic finite-size effects in simulations under periodic boundary conditions Article de journal

A J Asta; M Levesque; R Vuilleumier; B Rotenberg

Physical Review E, 95 (6), 2017.

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