Published in J Phys Chem A on March 02, 2011
Force dependency of biochemical reactions measured by single-molecule force-clamp spectroscopy. Nat Protoc (2013) 1.08
Mechanical force can fine-tune redox potentials of disulfide bonds. Biophys J (2012) 0.87
The Janus-faced role of external forces in mechanochemical disulfide bond cleavage. Nat Chem (2013) 0.83
Mechanical activation of a multimeric adhesive protein through domain conformational change. Phys Rev Lett (2013) 0.83
The effect of tensile stress on the conformational free energy landscape of disulfide bonds. PLoS One (2014) 0.81
Structure and function of a fungal adhesin that binds heparin and mimics thrombospondin-1 by blocking T cell activation and effector function. PLoS Pathog (2013) 0.81
Calculation and visualization of atomistic mechanical stresses in nanomaterials and biomolecules. PLoS One (2014) 0.76
Blastomyces Virulence Adhesin-1 Protein Binding to Glycosaminoglycans Is Enhanced by Protein Disulfide Isomerase. MBio (2015) 0.75
Differences in the Abilities to Mechanically Eliminate Activation Energies for Unimolecular and Bimolecular Reactions. Sci Rep (2016) 0.75
Mechanochemical functionalization of disulfide linked hydrogels. Mater Horiz (2016) 0.75
Nucleophilic identity substitution reactions. The reaction between hydrogen fluoride and protonated alkyl fluorides. Org Biomol Chem (2005) 1.43
The interplay between steric and electronic effects in S(N)2 reactions. Chemistry (2009) 1.41
Excitation energies in density functional theory: an evaluation and a diagnostic test. J Chem Phys (2008) 1.36
Single-molecule force spectroscopy measurements of bond elongation during a bimolecular reaction. J Am Chem Soc (2008) 1.22
Linear-scaling formation of Kohn-Sham Hamiltonian: application to the calculation of excitation energies and polarizabilities of large molecular systems. J Chem Phys (2004) 0.97
Assessment of a Coulomb-attenuated exchange-correlation energy functional. Phys Chem Chem Phys (2005) 0.97
The performance of hybrid density functional theory for the calculation of indirect nuclear spin-spin coupling constants in substituted hydrocarbons. Magn Reson Chem (2004) 0.92
Polarization consistent basis sets. V. The elements Si-Cl. J Chem Phys (2004) 0.91
Rate-determining factors in nucleophilic aromatic substitution reactions. J Org Chem (2010) 0.89
Structural and electronic properties of polyacetylene and polyyne from hybrid and Coulomb-attenuated density functionals. J Phys Chem A (2007) 0.86
The equilibrium structure of ferrocene. Chemphyschem (2006) 0.86
Calculations of two-photon charge-transfer excitations using Coulomb-attenuated density-functional theory. J Chem Phys (2005) 0.86
Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations. J Chem Phys (2013) 0.84
Benchmarking two-photon absorption with CC3 quadratic response theory, and comparison with density-functional response theory. J Chem Phys (2006) 0.84
Models of fragmentations induced by electron attachment to protonated peptides. Eur J Mass Spectrom (Chichester, Eng) (2004) 0.84
Variational and robust density fitting of four-center two-electron integrals in local metrics. J Chem Phys (2008) 0.82
Reactions of platinum clusters Pt(n)(+/-), n = 1-21, with CH4: to react or not to react. Chem Commun (Camb) (2006) 0.81
Efficient elimination of response parameters in molecular property calculations for variational and nonvariational energies. J Chem Phys (2008) 0.81
Mechanisms for the dehydrogenation of alkanes on platinum: insights gained from the reactivity of gaseous cluster cations, Ptn + n=1-21. Chemistry (2007) 0.81
Insights into the dynamics of evaporation and proton migration in protonated water clusters from large-scale Born-Oppenheimer direct dynamics. J Comput Chem (2012) 0.81
The ab initio calculation of molecular electric, magnetic and geometric properties. Phys Chem Chem Phys (2010) 0.81
The augmented Roothaan-Hall method for optimizing Hartree-Fock and Kohn-Sham density matrices. J Chem Phys (2008) 0.81
The trust-region self-consistent field method in Kohn-Sham density-functional theory. J Chem Phys (2005) 0.80
Coupled-cluster connected quadruples and quintuples corrections to the harmonic vibrational frequencies and equilibrium bond distances of HF, N(2), F(2), and CO. J Chem Phys (2004) 0.80
A ground-state-directed optimization scheme for the Kohn-Sham energy. Phys Chem Chem Phys (2008) 0.80
Stable pentacoordinate carbocations: structure and bonding. Chemistry (2007) 0.79
The trust-region self-consistent field method: towards a black-box optimization in Hartree-Fock and Kohn-Sham theories. J Chem Phys (2004) 0.79
Nucleophilic identity substitution reactions. The reaction between water and protonated alcohols. Org Biomol Chem (2003) 0.79
Reactions of nitrophenide and halonitrophenide ions with acrylonitrile and alkyl acrylates in the gas phase: addition to the carbonyl group versus Michael addition. J Mass Spectrom (2012) 0.79
Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory. J Chem Phys (2007) 0.79
Energetics and reaction mechanisms for the competitive losses of H2, CH4 and C2H4 from protonated methylbenzenes--implications to the methanol- to-hydrocarbons (MTH) process. Eur J Mass Spectrom (Chichester, Eng) (2009) 0.78
Reaction dynamics simulations of the identity S(N)2 reaction H(2)O + HOOH(2)(+)--> H(2)OOH(+)+ H(2)O. Requirements for reaction and competition with proton transfer. Phys Chem Chem Phys (2006) 0.78
A unified scheme for the calculation of differentiated and undifferentiated molecular integrals over solid-harmonic Gaussians. Phys Chem Chem Phys (2007) 0.78
Nucleophilic identity substitution reactions. The reaction between ammonia and protonated amines. Org Biomol Chem (2003) 0.78
Hartree-Fock and Kohn-Sham time-dependent response theory in a second-quantization atomic-orbital formalism suitable for linear scaling. J Chem Phys (2008) 0.78
Attractive electron-electron interactions within robust local fitting approximations. J Comput Chem (2013) 0.78
Non-perturbative magnetic phenomena in closed-shell paramagnetic molecules. Phys Chem Chem Phys (2009) 0.78
Structures, fragmentation, and protonation of trideoxynucleotide CCC mono- and dianions. J Am Soc Mass Spectrom (2008) 0.77
An efficient density-functional-theory force evaluation for large molecular systems. J Chem Phys (2010) 0.77
Proton mobility in water clusters. Eur J Mass Spectrom (Chichester, Eng) (2012) 0.77
A closed-shell coupled-cluster treatment of the Breit-Pauli first-order relativistic energy correction. J Chem Phys (2004) 0.77
Electronic circular dichroism of disulphide bridge: ab initio quantum-chemical calculations. J Chem Phys (2007) 0.77
A stepwise atomic, valence-molecular, and full-molecular optimisation of the Hartree-Fock/Kohn-Sham energy. Phys Chem Chem Phys (2009) 0.77
The accuracy of ab initio molecular geometries for systems containing second-row atoms. J Chem Phys (2005) 0.77
Linear-scaling implementation of molecular electronic self-consistent field theory. J Chem Phys (2007) 0.77
Nonpolar dihydrogen bonds--on a gliding scale from weak dihydrogen interaction to covalent H-H in symmetric radical cations [HnE-H-H-EHn]+. Chemistry (2008) 0.77
Reactivity in nucleophilic vinylic substitution (S(N)V):S(N)Vπ versus S(N)Vσ mechanistic dichotomy. J Org Chem (2013) 0.77
The calculation of indirect nuclear spin-spin coupling constants in large molecules. Chemistry (2004) 0.76
Ring opening vs. direct bond scission of the chain in polymeric triazoles under the influence of an external force. Chem Commun (Camb) (2012) 0.76
Communication: Analytic gradients in the random-phase approximation. J Chem Phys (2013) 0.76
Density-functional theory calculations of optical rotatory dispersion in the nonresonant and resonant frequency regions. J Chem Phys (2004) 0.76
Concerted proton migration along short hydrogen bonded water bridges in bipyridine-water clusters. Phys Chem Chem Phys (2012) 0.76
Structural rearrangements and magic numbers in reactions between pyridine-containing water clusters and ammonia. J Phys Chem A (2012) 0.75
CO(2) incorporation in hydroxide and hydroperoxide containing water clusters--a unifying mechanism for hydrolysis and protolysis. Phys Chem Chem Phys (2014) 0.75
Dispersion interactions in density-functional theory: an adiabatic-connection analysis. J Chem Phys (2011) 0.75
Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations. J Chem Phys (2009) 0.75
Proton mobility and stability of water clusters containing the bisulfate anion, HSO4(-)(H2O)n. Phys Chem Chem Phys (2011) 0.75
Nonperturbative ab initio calculations in strong magnetic fields using London orbitals. J Chem Phys (2008) 0.75
Fragmentation of deprotonated glycolaldehyde in the gas phase and relevance to the formose reaction. J Phys Chem A (2013) 0.75
Density-functional generalized-gradient and hybrid calculations of electromagnetic properties using Slater basis sets. J Chem Phys (2004) 0.75
Isotope exchange in reactions between D2O and size-selected ionic water clusters containing pyridine, H+ (pyridine)m(H2O)n. Phys Chem Chem Phys (2010) 0.75
Implementation of the incremental scheme for one-electron first-order properties in coupled-cluster theory. J Chem Phys (2009) 0.75
Mechanochemistry: the effect of dynamics. J Phys Chem A (2014) 0.75
On the gas-phase reactivity of complexed OH+ with halogenated alkanes. Chemistry (2004) 0.75
The dissociation of glycolate-astrochemical and prebiotic relevance. Phys Chem Chem Phys (2013) 0.75
Electron correlation: the many-body problem at the heart of chemistry. J Comput Chem (2007) 0.75
Formation and characterization of gaseous adducts of carbon dioxide to magnesium, (CO2)MgX- (X=OH, Cl, Br). Angew Chem Int Ed Engl (2012) 0.75
Four-component relativistic Kohn-Sham theory. J Comput Chem (2002) 0.75
Calculation of electric dipole hypershieldings at the nuclei in the Hellmann-Feynman approximation. J Chem Phys (2004) 0.75
Static and frequency-dependent dipole-dipole polarizabilities of all closed-shell atoms up to radium: a four-component relativistic DFT study. Chemphyschem (2008) 0.75
C-H activation of alkanes on Rh+ n (n=1-30) clusters: size effects on dehydrogenation. J Chem Phys (2005) 0.75
Stability and structure of protonated clusters of ammonia and water, H+(NH3)m (H2O)n. J Phys Chem A (2010) 0.75
Mechanism for C-H bond activation in ethylene in the gas phase vs. in solution - vinylic or agostic? Revisiting the case of protonated Cp*Rh(C(2)H(4))(2). Dalton Trans (2010) 0.75
Software news and updates. Basis-set completeness profiles in two dimensions. J Comput Chem (2002) 0.75
Isotope exchange and structural rearrangements in reactions between size-selected ionic water clusters, H3O(+)(H2O)(n) and NH4(+)(H2O)(n), and D2O. Phys Chem Chem Phys (2008) 0.75
Accurate quantum-chemical calculations using Gaussian-type geminal and Gaussian-type orbital basis sets: applications to atoms and diatomics. Phys Chem Chem Phys (2007) 0.75
Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory. J Chem Phys (2013) 0.75
The reduction of water clusters H+(H2O)n to (OH-)(H2O)m by double electron transfer from Cs atoms. Phys Chem Chem Phys (2009) 0.75
Analytical GIAO and hybrid-basis integral derivatives: application to geometry optimization of molecules in strong magnetic fields. Phys Chem Chem Phys (2012) 0.75
Density-functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase. J Chem Phys (2005) 0.75
Decomposition of protonated formic acid: one transition state--two product channels. J Am Soc Mass Spectrom (2004) 0.75
Reactions of cationic iron clusters with ammonia, models of nitrogen hydrogenation and dehydrogenation. Dalton Trans (2004) 0.75
Trends in alkyl substituent effects on nucleophilic reactions of carbonyl compounds: gas phase reactions between amines and the methoxy methyl cation. Eur J Mass Spectrom (Chichester, Eng) (2004) 0.75
The importance of current contributions to shielding constants in density-functional theory. Phys Chem Chem Phys (2015) 0.75
A computational study of some electric and magnetic properties of gaseous BF3 and BCl3. J Chem Phys (2005) 0.75
Energetics and mechanisms for the unimolecular dissociation of protonated trioses and relationship to proton-mediated formaldehyde polymerization to carbohydrates in interstellar environments. J Am Chem Soc (2011) 0.75
Quadratic response functions in a second-order polarization propagator framework. J Phys Chem A (2005) 0.75
Second-order Møller-Plesset calculations on the water molecule using Gaussian-type orbital and Gaussian-type geminal theory. Phys Chem Chem Phys (2008) 0.75
Internal-to-Cartesian back transformation of molecular geometry steps using high-order geometric derivatives. J Comput Chem (2013) 0.75
Theoretical studies of nuclear magnetic resonance parameters for the proton-exchange pathways in porphyrin and porphycene. J Phys Chem A (2005) 0.75
Trends in alkyl substituent effects on nucleophilic reactions of carbonyl compounds: gas phase reactions between ammonia and R1R2COCH3+ oxonium ions. Org Biomol Chem (2003) 0.75
The accuracy of the Gaussian-and-finite-element-Coulomb (GFC) method for the calculation of Coulomb integrals. J Chem Phys (2013) 0.75
Linear-scaling symmetric square-root decomposition of the overlap matrix. J Chem Phys (2007) 0.75
Microwave spectrum, structure, and quantum chemical studies of a compound of potential astrochemical and astrobiological interest: Z-3-amino-2-propenenitrile. J Phys Chem A (2006) 0.75
Atmospheric chemistry of CHF2CHO: study of the IR and UV-vis absorption cross sections, photolysis, and OH-, Cl-, and NO3-initiated oxidation. J Phys Chem A (2005) 0.75
Geometry of the magic number H(+)(H2O)21 water cluster by proxy. Phys Chem Chem Phys (2015) 0.75
Use of density functional theory orbitals in the GVVPT2 variant of second-order multistate multireference perturbation theory. J Phys Chem A (2014) 0.75