G. Peslherbe

发表

Conventional and density-fitting local Møller–Plesset theory calculations of C60 and its endohedral H2@C60 and 2H2@C60 complexes

Gilles H. Peslherbe, G. Dolgonos, G. Peslherbe, 2011 .

VENUS96: A General Chemical Dynamics Computer Program

Gilles H. Peslherbe, A. Varandas, D. Lu, 1996 .

Monte Carlo Sampling for Classical Trajectory Simulations

Gilles H. Peslherbe, Haobin Wang, W. Hase, 2007 .

TRAJECTORY STUDIES OF SN2 NUCLEOPHILIC SUBSTITUTION. 5. SEMIEMPIRICAL DIRECT DYNAMICS OF CL- ---CH3BR UNIMOLECULAR DECOMPOSITION

W. Hase, G. Peslherbe, A. H. Wang, 1996 .

ON THE PHOTODISSOCIATION OF ALKALI-METAL HALIDES IN SOLUTION

Gilles H. Peslherbe, James T. Hynes, Branka M. Ladanyi, 1997 .

On the transition from surface to interior solvation in iodide–water clusters

Gilles H. Peslherbe, G. Peslherbe, D. Koch, 2002 .

Trajectory Studies of SN2 Nucleophilic Substitution. 4. Intramolecular and Unimolecular Dynamics of the Cl----CH3Br and ClCH3---Br- Complexes

Haobin Wang, W. Hase, G. Peslherbe, 1994 .

On the multireference character of S-nitrosothiols: A theoretical study of HSNO

Gilles H. Peslherbe, A. English, Q. K. Timerghazin, 2008 .

Density functional theory versus complete active space self-consistent field investigation of the half-metallic character of graphite-like and amorphous carbon nanoparticles.

G. Peslherbe, O. Khavryuchenko, V. D. Khavryuchenko, 2014, The journal of physical chemistry. A.

Mechanically induced generation of highly reactive excited-state oxygen molecules in cluster scattering.

Gilles H. Peslherbe, H. Vach, Q. K. Timerghazin, 2011, The Journal of chemical physics.

A theoretical study of trivalent lanthanide ion microsolvation in water clusters from first principles

Gilles H. Peslherbe, G. Peslherbe, S. Hughes, 2005 .

Transitioning to a hydrogen economy: Kinetic isotope effects of stratospheric monodeuterated hydrogen accumulation

G. Peslherbe, A. Noce, 2016 .

Benchmarking Rapid TLES Simulations of Gas Diffusion in Proteins: Mapping O2 Migration and Escape in Myoglobin as a Case Study.

Gilles H. Peslherbe, A. English, G. Peslherbe, 2016, Journal of chemical theory and computation.

Encapsulation of diatomic molecules in fullerene C60: implications for their main properties.

Gilles H. Peslherbe, G. Dolgonos, G. Peslherbe, 2014, Physical chemistry chemical physics : PCCP.

Conformational analysis of 18-azacrown-6 and its bonding with late first transition series divalent metals: insight from DFT combined with NPA and QTAIM analyses.

Pradeep R. Varadwaj, Gilles H. Peslherbe, H. Marques, 2011, The journal of physical chemistry. A.

Ab Initio Studies of the Glyoxal Unimolecular Dissociation Pathways

G. Peslherbe, N. H. Khieu, D. Koch, 2001 .

Design, synthesis, and solution behaviour of small polyamines as switchable water additives

Gilles H. Peslherbe, Chien‐Shun Chen, S. M. Mercer, 2012 .

Circulating miR-1246 Targeting UBE2C, TNNI3, TRAIP, UCHL1 Genes and Key Pathways as a Potential Biomarker for Lung Adenocarcinoma: Integrated Biological Network Analysis

Asma Sindhoo Nangraj, Gilles H. Peslherbe, Dongqing Wei, 2020, Journal of personalized medicine.

Theoretical evidence that Cu(I) complexation promotes degradation of S-nitrosothiols.

Gilles H. Peslherbe, A. English, G. Peslherbe, 2002, Journal of the American Chemical Society.

O4‐Alkylated‐2‐Deoxyuridine Repair by O6‐Alkylguanine DNA Alkyltransferase is Augmented by a C5‐Fluorine Modification

Gilles H. Peslherbe, P. Archambault, C. Wilds, 2018, Chembiochem : a European journal of chemical biology.

Accurate ab initio potential for the Na+...I* complex.

Q. K. Timerghazin, G. Peslherbe, D. Koch, 2006, The Journal of chemical physics.

Beyond the typical role of solvent

G. Peslherbe, 2018, Nature Chemistry.

Nonadiabatic ladder climbing during molecular collisions.

Gilles H. Peslherbe, H. Vach, Q. K. Timerghazin, 2006, Physical review letters.

Energy Transfer Dynamics in the Collision-Induced Dissociation of Al6 and Al13 Clusters

W. Hase, P. S. Claire, G. Peslherbe, 1995 .

Product Energy and Angular Momentum Partitioning in the Unimolecular Dissociation Of Aluminum Clusters

Gilles H. Peslherbe, W. Hase, G. Peslherbe, 2000 .

Dynamics of Gas‐Phase SN2 Nucleophilic Substitution Reactions

Gilles H. Peslherbe, Haobin Wang, W. Hase, 1998 .

An electronic structure theory investigation of the physical chemistry of the intermolecular complexes of cyclopropenylidene with hydrogen halides

Pradeep R. Varadwaj, Arpita Varadwaj, Gilles H. Peslherbe, 2012, J. Comput. Chem..

A Theoretical Study of the Formation of the Aminoacetonitrile Precursor of Glycine on Icy Grain Mantles in the Interstellar Medium

Gilles H. Peslherbe, James T. Hynes, J. Hynes, 2008 .

First-principles calculations of the palladium(II) acetylacetonate crystal structure

Gilles H. Peslherbe, S. H. Mushrif, A. Rey, 2008 .

Theoretical investigation of charge transfer to solvent in photoexcited iodide–acetonitrile clusters

Q. K. Timerghazin, G. Peslherbe, 2002 .

New developments in first-principles excited-state dynamics simulations: unveiling the solvent specificity of excited anionic cluster relaxation and electron solvation

Gilles H. Peslherbe, G. Peslherbe, C. Mak, 2015 .

Photoexcitation and charge-transfer-to-solvent relaxation dynamics of the I(-)(CH3CN) complex.

Gilles H. Peslherbe, Q. K. Timerghazin, G. Peslherbe, 2013, The journal of physical chemistry. A.

Electronic structure of the acetonitrile and acetonitrile dimer anions: a topological investigation.

Q. K. Timerghazin, G. Peslherbe, 2008, The journal of physical chemistry. B.

Photoinduced electron transfer and solvation dynamics in aqueous clusters: comparison of the photoexcited iodide-water pentamer and the water pentamer anion.

Gilles H. Peslherbe, Q. K. Timerghazin, G. Peslherbe, 2012, Physical chemistry chemical physics : PCCP.

Microsolvation of Alkali and Halide Ions in Acetonitrile Clusters

G. Peslherbe, Tao-Nhân V. Nguyen and, 2003 .

Relaxation pathways of photoexcited iodide-methanol clusters: a computational investigation.

Gilles H. Peslherbe, G. Peslherbe, C. Mak, 2014, The journal of physical chemistry. A.

Further insight into the relaxation dynamics of photoexcited I-(H2O)n clusters.

Q. K. Timerghazin, G. Peslherbe, 2003, Journal of the American Chemical Society.

Asymmetric solvation revisited: The importance of hydrogen bonding in iodide–acetonitrile clusters

Q. K. Timerghazin, G. Peslherbe, T. Nguyen, 2002 .

Performance of density‐functional tight‐binding models in describing hydrogen‐bonded anionic‐water clusters

Soran Jahangiri, Lemin Cai, Gilles H. Peslherbe, 2014, J. Comput. Chem..

UNIMOLECULAR DYNAMICS OF CL-...CH3CL INTERMOLECULAR COMPLEXES FORMED BY CL-CH3CL ASSOCIATION

Gilles H. Peslherbe, Haobin Wang, W. Hase, 1995 .

Acid Ionization of HBr in a Small Water Cluster

Gilles H. Peslherbe, J. Hynes, G. Peslherbe, 1999 .

The electronic structure of nitrilimines revisited.

G. Peslherbe, Heidi M. Muchall, R. C. Mawhinney, 2004, Chemical communications.

Ultraviolet Absorption Spectra of Substituted Phenols: A Computational Study†

Gilles H. Peslherbe, G. Peslherbe, Heidi M. Muchall, 2006, Photochemistry and photobiology.

Structure of NaI ion pairs in water clusters

Gilles H. Peslherbe, J. Hynes, B. Ladanyi, 2000 .

A general measure of conjugation in biphenyls and their radical cations

Gilles H. Peslherbe, G. Peslherbe, Heidi M. Muchall, 2010 .

A computational study of the 1,3-dipolar cycloaddition reaction mechanism for nitrilimines

G. Peslherbe, Heidi M. Muchall, R. C. Mawhinney, 2005 .

Substituent Effects in the Absorption Spectra of Phenol Radical Species: Origin of the Redshift Caused by 3,5‐Dimethoxyl Substitution

G. Peslherbe, Heidi M. Muchall, Lei Zhang, 2013, Photochemistry and photobiology.

Analysis and extension of a model for constraining zero-point energy flow in classical trajectory simulations

Gilles H. Peslherbe, W. Hase, G. Peslherbe, 1994 .

Semiempirical MNDO, AM1, and PM3 direct dynamics trajectory studies of formaldehyde unimolecular dissociation

Gilles H. Peslherbe, W. Hase, G. Peslherbe, 1996 .

DIRECT DYNAMICS SIMULATIONS OF REACTIVE SYSTEMS

William L. Hase, Kim Bolton, Gilles H. Peslherbe, 1998 .

DIRECT DYNAMICS SIMULATION OF THE LIFETIME OF TRIMETHYLENE

William L. Hase, Kim Bolton, Gilles H. Peslherbe, 1996 .

Direct versus complex-mediated processes for Si+(2P)+H2 reactive scattering

H. Vach, N. Chaâbane, G. Peslherbe, 2002 .

Accurate Phase Space Theory and Molecular Dynamics Calculations of Aluminum Cluster Dissociation

Gilles H. Peslherbe, W. Hase, G. Peslherbe, 1999 .

Statistical anharmonic unimolecular rate constants for the dissociation of fluxional molecules: Application to aluminum clusters

Gilles H. Peslherbe, W. Hase, G. Peslherbe, 1996 .

Comparison of zero‐point energy constrained and quantum anharmonic Rice–Ramsperger–Kassel–Marcus and phase space theory rate constants for Al3 dissociation

Gilles H. Peslherbe, W. Hase, G. Peslherbe, 1996 .

Molecular dissociation and vibrational excitation in the surface scattering of (N2)n and (O2)n clusters

Gilles H. Peslherbe, H. Vach, G. Peslherbe, 2003 .

Rotational cooling and translational trapping during the thermal evaporation of free nitrogen clusters

H. Vach, N. Chaâbane, G. Peslherbe, 2003 .

Cage effects and rotational hindrance in the surface scattering of large (N2)n clusters

H. Vach, N. Chaâbane, G. Peslherbe, 2002 .

Mechanisms of translational and rotational energy transfer in (N2)n cluster–surface scattering

Gilles H. Peslherbe, H. Vach, G. Peslherbe, 2001 .

Can a dipole-bound electron form a pseudo-atom? An atoms-in-molecules study of the hydrated electron.

Gilles H. Peslherbe, Q. K. Timerghazin, G. Peslherbe, 2011, The journal of physical chemistry. A.

Quasiclassical trajectory calculations for the OH(X 2Π) and OD(X 2Π)+HBr reactions: Energy partitioning and rate constants

William L. Hase, Gilles H. Peslherbe, Haobin Wang, 1996 .

Can two H2 molecules be inserted into C60 – an accurate first-principles exploration of structural, energetic and vibrational properties of the 2H2@C60 complex

Gilles H. Peslherbe, G. Dolgonos, G. Peslherbe, 2016 .

A comparison of classical trajectory and statistical unimolecular rate theory calculations of Al3 decomposition

Gilles H. Peslherbe, W. Hase, G. Peslherbe, 1994 .

Are the Allergic Reactions of COVID-19 Vaccines Caused by mRNA Constructs or Nanocarriers? Immunological Insights

Gilles H. Peslherbe, Dongqing Wei, G. Peslherbe, 2021, Interdisciplinary sciences, computational life sciences.

Structure-Based Virtual Screening Reveals Ibrutinib and Zanubrutinib as Potential Repurposed Drugs against COVID-19

Gilles H. Peslherbe, Dongqing Wei, S. Singh, 2021, International journal of molecular sciences.

Identifying potential drug targets and candidate drugs for COVID-19: biological networks and structural modeling approaches

Gilles H. Peslherbe, Dongqing Wei, G. Peslherbe, 2021, F1000Research.

Identifying potential drug targets and candidate drugs for COVID-19: biological networks and structural modeling approaches.

Gilles H. Peslherbe, Dongqing Wei, G. Peslherbe, 2021, F1000Research.

Identifying potential drug targets and candidate drugs for COVID-19: biological networks and structural modeling approaches.

Gilles H. Peslherbe, Dongqing Wei, G. Peslherbe, 2021, F1000Research.

A density-functional theory investigation of the electronic structure of the active carbon graphite-like and amorphous domains

G. Peslherbe, Vladyslav V. Lisnyak, O. Khavryuchenko, 2011 .

First-principles investigation of the coupling-induced dissociation of methane and its transformation to ethane and ethylene

H. Vach, S. H. Mushrif, G. Peslherbe, 2018, Chemical Physics Letters.

Dramatic C C bond activation on protonation of the persistent nitroxyl radical TEMPO

A. English, S. Jahangiri, Q. K. Timerghazin, 2017, International Journal of Mass Spectrometry.

Energetics and dynamics of hydrogen adsorption, desorption and migration on a carbon-supported palladium cluster

Gilles H. Peslherbe, S. H. Mushrif, A. Rey, 2010 .

A theoretical study of the mechanism of 1,2-migrations in methoxysiloxycarbene

Gilles H. Peslherbe, G. Peslherbe, P. G. Loncke, 2002 .

Highly Efficient and Reversible Iodine Capture Utilizing Amorphous Conjugated Covalent Triazine-Based Porous Polymers: Experimental and Computational Studies

Gilles H. Peslherbe, A. De Visscher, G. Peslherbe, 2022, Journal of Environmental Chemical Engineering.

Importance of polarization in quantum mechanics/molecular mechanics descriptions of electronic excited states: NaI(H2O)n photodissociation dynamics as a case study.

Gilles H. Peslherbe, G. Peslherbe, D. Koch, 2008, The journal of physical chemistry. B.

Nonadiabatic trajectory studies of NaI(H2O)n photodissociation dynamics.

Gilles H. Peslherbe, J. Hynes, B. Ladanyi, 2006, The journal of physical chemistry. A.

Free Energetics of NaI Contact and Solvent-Separated Ion Pairs in Water Clusters

Gilles H. Peslherbe, J. Hynes, B. Ladanyi, 2000 .

TRAJECTORY STUDY OF PHOTODISSOCIATION DYNAMICS IN THE NAI(H2O) CLUSTER SYSTEM

Gilles H. Peslherbe, J. Hynes, G. Peslherbe, 1998 .

Structure and stability of HSNO, the simplest S-nitrosothiol.

Gilles H. Peslherbe, A. English, Q. K. Timerghazin, 2008, Physical chemistry chemical physics : PCCP.

A computational study of the C2 fragmentation energy of C80

Gilles H. Peslherbe, G. Dolgonos, G. Peslherbe, 2004 .

Spin Filter Circuit Design Based on a Finite Single-Walled Carbon Nanotube of the Zigzag Type

Gilles H. Peslherbe, G. Peslherbe, O. Khavryuchenko, 2015 .

Non-nuclear attractor of electron density as a manifestation of the solvated electron.

Gilles H. Peslherbe, Q. K. Timerghazin, G. Peslherbe, 2007, The Journal of chemical physics.

Calculations of the C2 fragmentation energies of higher fullerenes C80 and C82

G. Dolgonos, G. Peslherbe, 2007, Journal of molecular modeling.

The unimolecular C2 fragmentation of C82: a computational study

G. Dolgonos, G. Peslherbe, 2005 .

Parameterization of Halogens for the Density-Functional Tight-Binding Description of Halide Hydration.

Gilles H. Peslherbe, T. Frauenheim, S. Jahangiri, 2013, Journal of chemical theory and computation.

CLUSTER ION THERMODYNAMIC PROPERTIES : THE LIQUID DROP MODEL REVISITED

J. Hynes, G. Peslherbe, A. Ladányi, 1999 .

Density-functional theory studies of vanadium oxide clusters and their cations

P. Archambault, G. Peslherbe, Yin Wei, 2021, Theoretical Chemistry Accounts.

Enabling visible-light water photooxidation by coordinative incorporation of Co(II/III) cocatalytic sites into organic-inorganic hybrids: quantum chemical modeling and photoelectrochemical performance

Gilles H. Peslherbe, Lidong Wang, G. Peslherbe, 2015 .

Effects of Cholesterol on the Thermodynamics and Kinetics of Passive Transport of Water through Lipid Membranes.

Gilles H. Peslherbe, Bilkiss B. Issack, G. Peslherbe, 2015, The journal of physical chemistry. B.

Computational investigation of the hydration of alkyl diammonium cations in water clusters

S. Jahangiri, G. Peslherbe, V. Legris-Falardeau, 2015 .

Computational insight into hydrogen persulfide and a new additive model for chemical and biological simulations.

G. Peslherbe, Esam A. Orabi, 2019, Physical chemistry chemical physics : PCCP.

Accurate Mechanical and Electronic Properties of Spinel Nitrides from Density Functional Theory

Hang Hu, G. Peslherbe, 2021 .

Spin Catalysis over Conductive Solids: Enhancing the Rate of Model C−C Bond Cracking over Carbon Nanoparticles

G. Peslherbe, O. Khavryuchenko, 2016 .

Complex dynamics during the reactive scattering of Si+ (2P) and H2

H. Vach, N. Chaâbane, G. Peslherbe, 2002 .

Investigation of the mechanism of 1,2-migrations in methoxysiloxycarbene with the electron localization function

G. Peslherbe, P. G. Loncke, T. Gadosy, 2002 .

Computational investigation of the hydration of alkyl diammonium chlorides and their effect on THF/water phase separation.

Gilles H. Peslherbe, P. Jessop, S. Jahangiri, 2013, The journal of physical chemistry. B.