Dennis R. Salahub

发表

Spin‐driven activation of dioxygen in various metalloenzymes and their inspired models

Jean-Philip Piquemal, Aurélien de la Lande, Dennis R. Salahub, 2011, J. Comput. Chem..

Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations

Jirí Cerný, Pavel Hobza, Dennis R. Salahub, 2007, J. Comput. Chem..

Applied density functional theory and the deMon Codes 1964 to 2004 : the first 40 years

Dennis R. Salahub, Annick Goursot, Andreas M. Köster, 2005 .

Applications of the Adiabatic Connection Method to Conformational Equilibria and Reactions Involving Formic Acid

Arnold T. Hagler, Dennis R. Salahub, Jan W. Andzelm, 1995, Comput. Chem..

A density functional study of the glycine molecule: Comparison with post-Hartree-Fock calculations and experiment

Arnold T. Hagler, Dennis R. Salahub, Suzanne W. Sirois, 1997, J. Comput. Chem..

Intramolecular interaction energies in model alanine and glycine tetrapeptides. Evaluation of anisotropy, polarization, and correlation effects. A parallel ab initio HF/MP2, DFT, and polarizable molecular mechanics study

Nohad Gresh, Dennis R. Salahub, Jean-François Truchon, 2004, J. Comput. Chem..

Applied density functional theory and the deMon codes 1964–2004

Dennis R. Salahub, Annick Goursot, Andreas M. Köster, 2005 .

Gaussian-based density functional methodology, software, and applications

Dennis R. Salahub, René Fournier, Alain St. Amant, 1991 .

A density functional study of the hydrogen‐bond network within the HIV‐1 protease catalytic site cleft

Dennis R. Salahub, Christos M. Tsoukas, Jean-François Truchon, 2003, J. Comput. Chem..

Frontiers in Computational Chemistry

Patrizia Calaminici, Kunal Roy, Supratik Kar, 2015 .

The QM‐MM interface for CHARMM‐deMon

Rui Zhang, Aurélien de la Lande, Dennis R. Salahub, 2010, J. Comput. Chem..

Nonlocal correlation functional involving the Laplacian of the density

Dennis R. Salahub, Alberto Vela, D. Salahub, 1994 .

Critical Role of Anisotropy for the Dimerization Energies of Two Protein−Protein Recognition Motifs: cis-N-Methylacetamide versus a β-Sheet Conformer of Alanine Dipeptide. A Joint ab Initio, Density Functional Theory, and Molecular Mechanics Investigation

Nohad Gresh, Dennis R. Salahub, Hong Guo, 1999 .

Hydrogen-bonding in glycine and malonaldehyde: Performance of the Lap1 correlation functional

Dennis R. Salahub, Suzanne Sirois, D. Nguyen, 1997 .

A combined density functional and molecular dynamics simulation of a quantum water molecule in aqueous solution

Dennis R. Salahub, D. Salahub, D. Wei, 1994 .

Hydrated proton clusters: Ab initio molecular dynamics simulation and simulated annealing

Dennis R. Salahub, D. Salahub, D. Wei, 1997 .

Dynamic polarizabilities and excitation spectra from a molecular implementation of time‐dependent density‐functional response theory: N2 as a case study

Dennis R. Salahub, Mark E. Casida, D. Salahub, 1996 .

Calculation of normal frequencies of adsorbed molecules by the LCGTO-MCP-LSD method

Dennis R. Salahub, I. Papai, A. St-Amant, 1990 .

Defining the Domain of Density Functionals: Charge-Transfer Complexes

Dennis R. Salahub, Alberto Vela, Eliseo Ruiz, 1995 .

Extension of the LAP functional to include parallel spin correlation

Dennis R. Salahub, D. Salahub, E. Proynov, 1997 .

Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold

Dennis R. Salahub, Mark E. Casida, D. Salahub, 1998 .

Chemisorption of formate and acetate on cluster models of Rh and bimetallic RhSn clusters

Dennis R. Salahub, Jiro Ushio, D. Salahub, 1993 .

Calculation of spin—spin coupling constants using density functional theory

Dennis R. Salahub, Olga L. Malkina, Vladimir G. Malkin, 1994 .

The Challenge of d and f electrons : theory and computation

Michael C. Zerner, Dennis R. Salahub, M. Zerner, 1989 .

Kohn-Sham orbitals and orbital energies: fictitious constructs but good approximations all the same

Dennis R. Salahub, Mark E. Casida, Sebastien Hamel, 2002 .

Density Functional Study of CO Chemisorption on Model Clusters of Rh and Pd: A Comparative Analysis of the Site Selection

Dennis R. Salahub, Annick Goursot, Imre Pápai, 1992 .

Quantum Monte Carlo method for some model and realistic coupled anharmonic oscillators

Dennis R. Salahub, Michel Caffarel, P. Claverie, 1989 .

Theoretical Study of CO Chemisorption on Rh and Pd Clusters

Dennis R. Salahub, Annick Goursot, Imre Pápai, 1993 .

Compact basis sets for LCAO‐LSD calculations. Part I: Method and bases for Sc to Zn

Dennis R. Salahub, D. Salahub, J. Andzelm, 1985 .

The calculation of NMR and ESR spectroscopy parameters using density functional theory

Leif A. Eriksson, Dennis R. Salahub, Olga L. Malkina, 1995 .

Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation

Dennis R. Salahub, Erich Wimmer, Jan Andzelm, 1992 .

Analytical gradient of the linear combination of Gaussian‐type orbitals—local spin density energy

Dennis R. Salahub, René Fournier, Jan Andzelm, 1989 .

Hydrated proton clusters and solvent effects on the proton transfer barrier: A density functional study

Dennis R. Salahub, D. Salahub, D. Wei, 1994 .

Scalar Relativistic Effects on 17O NMR Chemical Shifts in Transition-Metal Oxo Complexes. An ab Initio ECP/DFT Study

Dennis R. Salahub, Martin Kaupp, Olga L. Malkina, 1995 .

Many-Body Effects in Systems of Peptide Hydrogen-Bonded Networks and Their Contributions to Ligand Binding: A Comparison of the Performances of DFT and Polarizable Molecular Mechanics

Nohad Gresh, Dennis R. Salahub, Hong Guo, 2000 .

Metal-ligand interactions in chemistry, physics and biology

Dennis R. Salahub, Nino Russo, D. Salahub, 2000 .

Spin-orbit correction to NMR shielding constants from density functional theory

Dennis R. Salahub, Olga L. Malkina, Vladimir G. Malkin, 1996 .

New τ-dependent correlation functional combined with a modified Becke exchange

Dennis R. Salahub, D. Salahub, E. Proynov, 2000 .

Calculation of equilibrium geometries and harmonic frequencies by the LCGTO–MCP–local spin density method

Dennis R. Salahub, Jiro Ushio, Imre Papai, 1990 .

Conformational properties of a model alanyl dipeptide and of alanine‐derived oligopeptides: Effects of solvation in water and in organic solvents—A combined SIBFA/continuum reaction field, ab initio self‐consistent field, and density functional theory investigation

Nohad Gresh, Dennis R. Salahub, Gilles Tiraboschi, 1998 .

Exchange-only optimized effective potential for molecules from resolution-of-the-identity techniques: Comparison with the local density approximation, with and without asymptotic correction

Dennis R. Salahub, Mark E. Casida, Sebastien Hamel, 2002 .

The effect of structural distortions on the electronic structure of carbon nanotubes

Phaedon Avouris, Dennis R. Salahub, Alain Rochefort, 1998 .

Nuclear magnetic resonance spin-spin coupling constants from density functional theory: Problems and results

Dennis R. Salahub, Olga L. Malkina, Vladimir G. Malkin, 1996 .

Aluminum clusters. A comparison between all electron and model core potential calculations

Patrizia Calaminici, Dennis R. Salahub, Nino Russo, 1994 .

Calculations of NMR shielding constants by uncoupled density functional theory

Dennis R. Salahub, Olga L. Malkina, Vladimir G. Malkin, 1993 .

Derivation of interpretative models for long range electron transfer from constrained density functional theory

Aurélien de la Lande, Dennis R. Salahub, D. Salahub, 2010 .

The accurate calculation of dipole moments and dipole polarizabilities using Gaussian‐based density functional methods

S. Chin, Dennis R. Salahub, Fiona Sim, 1992 .

Calculation of ligand NMR chemical shifts in transition-metal complexes using ab initio effective-core potentials and density functional theory

Dennis R. Salahub, Martin Kaupp, Olga L. Malkina, 1995 .

Computational chemistry workbook : learning through examples

Dennis R. Salahub, Thomas Heine, Achim Gelessus, 2009 .

Assessment of the quality of orbital energies in resolution-of-the-identity Hartree–Fock calculations using deMon auxiliary basis sets

Dennis R. Salahub, Mark E. Casida, Sebastien Hamel, 2001 .

Multiscale modeling of enzymes: QM‐cluster, QM/MM, and QM/MM/MD: A tutorial review

Dennis R. Salahub, Shideh Ahmadi, D. Salahub, 2018 .

Density functional theory and quantum chemistry: Metals and metal oxides

Dennis R. Salahub, Ewa Broclawik, D. Salahub, 1993 .

Chapter 10 - A Guide to QM/MM Methodology and Applications

Javier Eduardo Cuervo, Dennis R. Salahub, Bogdan Lev, 2010 .

Gaussian density functional calculations on hydrogen-bonded systems

Dennis R. Salahub, Alain St. Amant, Imre Pápai, 1992 .

NUCLEAR MAGNETIC RESONANCE SHIELDING TENSORS CALCULATED WITH A SUM-OVER-STATES DENSITY FUNCTIONAL PERTURBATION THEORY

Dennis R. Salahub, Olga L. Malkina, Vladimir G. Malkin, 1994 .