##### KMap

- IQCIntroduction to Quantum Chemistry
- BCBiophysical Chemistry
- STStatistical Thermodynamics
- PCPhysical Chemistry
- QCQuantum Chemistry

- Explicitly Correlated Gaussian Functions and Rovibrational Spectra of Diatomic Molecules
2018

doctoral - Advances in Modeling of Physical Systems Using Explicitly Correlated Gaussian Functions
2016

doctoral - Very Accurate Quantum Mechanical Non-Relativistic Spectra Calculations of Small Atoms & Molecules Employing All-Particle Explicitly Correlated Gaussian Basis Functions
2015

doctoral

- Attosecond Quantum Dynamics Beyond the Born-Oppenheimer Approximation
Principal Investigator (PI)

2023

$33.4KActive - A Multireference Coupled-Cluster Method for Ground and Excited States Calculations of Interstellar Molecules
Principal Investigator (PI)

2019

$435.0KActive - Attosecond Quantum Dynamics Beyond the Born-Oppenheimer Approximation
Principal Investigator (PI)

2021

$59.8K - I-Corps: Highly-Accurate Chemical Simulations For The Energy Storage Industry
Principal Investigator (PI)

2021

$50.0K - Catalyzing New International Collaboration. US-Taiwan Collaboration of Experimental and Theoretical Study of Rovibrational Spectra of Small Hydrogen-containing Molecules and Ions.
Principal Investigator (PI)

2015

$32.3K - EAGER: Mattressene - A 3D Carbon Nanostructure Superlattice: Experimental and Theoretical Synthesis and Characterization
Co-Investigator (COI)

2011

$149.9K

- H3+: The Molecule that Made the Universe
2012

- Biology and Electronics May Soon Meet Inside Your MP3 player
2006

- Research Group Will Use Proteins to 'Grow' Microchip Circuits
2003

- Prediction of su1 suP Rydberg energy levels of beryllium based on calculations with explicitly correlated Gaussians
2014

- Accurate potential energy curve of the LiH su+ su molecule calculated with explicitly correlated Gaussian functions
2014

- Charge asymmetry in the rovibrationally excited HD molecule
2014

- Charge asymmetry and relativistic corrections in pure vibrational states of the HD su+ su ion
2014

- Computations on metallofullerenes derivatized during extraction: La@C sub 80 sub C sub 6 sub H sub 3 sub Cl sub 2 sub and La@C sub 82 sub C sub 6 sub H sub 3 sub Cl sub 2 sub
2014

- Erratum: Lifetimes of rovibrational levels of HD Physical Review A Atomic, Molecular, and Optical Physics A 2014) 89 012513)
2014

- Lifetimes of rovibrational levels of HD
2014

- Sm@C sub 74 sub Computed relative isomeric populations
2014

- Towards relative populations of non-isomeric metallofullerenes: La@C sub 76 sub vs. La sub 2 sub C sub 76 sub 17490)
2014

- Theory and application of explicitly correlated Gaussians
2013

- Conformational composition of neutral leucine. Matrix isolation infrared and ab initio study
2013

- Molecular relativistic corrections determined in the framework where the born-oppenheimer approximation is not assumed
2013

- Vibrationally and rotationally nonadiabatic calculations on H sub 3 sub su+ su using coordinate-dependent vibrational and rotational masses
2013

- Prediction of su2 suD Rydberg energy levels of su6 suLi and su7 suLi based on very accurate quantum mechanical calculations performed with explicitly correlated Gaussian functions
2013

- Charge asymmetry in rovibrationally excited HD su+ su determined using explicitly correlated all-particle Gaussian functions
2013

- An algorithm for non-Born-Oppenheimer quantum mechanical variational calculations of N 1 rotationally excited states of diatomic molecules using all-particle explicitly correlated Gaussian functions
2013

- Born-oppenheimer and non-born-oppenheimer, atomic and molecular calculations with explicitly correlated gaussians
2013

- Analytical energy gradient used in variational Born-Oppenheimer calculations with all-electron explicitly correlated Gaussian functions for molecules containing one π electron
2013

- Selection of a Gaussian basis set for calculating the Bethe logarithm for the ground state of the hydrogen atom
2013

- An algorithm for quantum mechanical finite-nuclear-mass variational calculations of atoms with L 3 using all-electron explicitly correlated Gaussian basis functions
2013

- Stability calculations for Eu@C sub 74 sub isomers
2013

- Non-Born-Oppenheimer method for direct variational calculations of diatomic first excited rotational states using explicitly correlated all-particle Gaussian functions
2013

- Molecular dipole static polarisabilities and hyperpolarisabilities of conjugated oligomer chains calculated with the local π-electron coupled cluster theory
2013

- Assessment of the accuracy the experimental energies of the su1 suP suo su 1s su2 su2s6and 1s su2 su2s7states of su9 suBe based on variational calculations with explicitly correlated Gaussians
2012

- Accurate potential energy curves for HeH+ isotopologues
2012

- Stability computations for isomers of La@C sub n sub n 72, 74, 76)
2012

- Noncovalent interaction of methylene blue with carbon nanotubes: Theoretical and mass spectrometry characterization
2012

- Precision measurements and computations of transition energies in rotationally cold triatomic hydrogen ions uto the midvisible spectral range
2012

- Tautomeric transitions of isocytosine isolated in argon and neon matrices induced by UV irradiation
2012

- Progress in calculating the potential energy surface of H sub 3 sub su+ su
2012

- UV-induced isomerization of β-alanine isolated in argon matrices
2012

- Very accurate potential energy curve of the He sub 2 sub su+ su ion
2012

- Calibration-quality adiabatic potential energy surfaces for H sub 3 sub su+ su and its isotopologues
2012

- Explicitly correlated gaussian calculations of the 2D Rydberg states of the boron atom
2012

- Calculated relative yields for Sc sub 2 sub S@C sub 82 sub and Y sub 2 sub S@C sub 82 sub
2011

- Correlated-Gaussian calculations of the ground and low-lying excited states of the boron atom
2011

- Computed stabilities in metallofullerene series: Al@C sub 82 sub Sc@C sub 82 sub Y@C sub 82 sub and La@C sub 82 sub
2011

- Calculations of metallofullerene yields
2011

- Accurate variational calculations of the ground su2 suP suo su(1s su2 su2s su2 su2p) and excited su2 suS(1s su2 su2s2 su2 su) and su2 suP suo su(1s su2 su2s su2 su3p) states of singly ionized carbon atom
2011

- Complete pure vibrational spectrum of HD calculated without the Born-Oppenheimer approximation and including relativistic corrections
2011

- Very accurate potential energy curve of the LiH molecule
2011

- Accurate non-Born-Oppenheimer calculations of the complete pure vibrational spectrum of D sub 2 sub with including relativistic corrections
2011

- State-specific multireference coupled-cluster theory of molecular electronic excited states
2011

- Vibrational transitions of the su7 suLiH su+ su ion calculated without the Born-Oppenheimer approximation and with leading relativistic corrections
2011

- Noncovalent interaction of single-walled carbon nanotubes with 1-pyrenebutanoic acid succinimide ester and glucoseoxidase
2011

- Refinement of the experimental energy levels of higher su2 suD Rydberg states of the lithium atom with very accurate quantum mechanical calculations
2011

- Exponentially and pre-exponentially correlated Gaussians for atomic quantum calculations
2011

- 1D states of the beryllium atom: Quantum mechanical nonrelativistic calculations employing explicitly correlated Gaussian functions
2011

- Lower Rydberg 2D states of the lithium atom: Finite-nuclear-mass calculations with explicitly correlated Gaussian functions
2011

- An algorithm for calculating atomic D states with explicitly correlated gaussian functions
2011

- Accurate non-Born-Oppenheimer calculations of the lowest vibrational energies of D sub 2 sub and T sub 2 sub with including relativistic corrections
2010

- Optimized virtual orbital space OVOS) in coupled-cluster calculations
2010

- Analytical energy gradient in variational calculations of the two lowest P3 states of the carbon atom with explicitly correlated Gaussian basis functions
2010

- A calculation of spectroscopic parameters for hydrogen fluoride with multi-reference state-specific coupled-cluster method
2010

- Isotope shifts of the 1s22s2(1S0) → 1s22p2(1S0) transition in the doubly ionized carbon ion C su2+ su
2010

- Determination of deuteron quadrupole moment from calculations of the electric field gradient in D2 and HD
2010

- Isotope shifts of the three lowest S1 states of the B+ ion calculated with a finite-nuclear-mass approach and with relativistic and quantum electrodynamics corrections
2010

- Lower vibrational transitions of the su3 suHe su4 suHe su+ su ion calculated without the Born-Oppenheimer approximation and with leading relativistic corrections
2010

- Raman spectroscopy and theoretical characterization of nanohybrids of porphyrins with carbon nanotubes
2010

- Modeling hole transport in Wet and dry DNA
2010

- Competition between counterions and active protein sites to bind bisquaternary ammonium groups. A combined mass spectrometry and quantum chemistry model study
2010

- Accurate one-dimensional potential energy curve of the linear H sub 2 sub sub 2 sub cluster
2010

- Non-adiabatic corrections to the energies of the pure vibrational states of H sub 2 sub
2009

- High-accuracy calculations of the ground, 1 1A1' and the 2 1A1' 2 3A1' and 1 1E' excited states of H3+
2009

- Five lowest S1 states of the Be atom calculated with a finite-nuclear-mass approach and with relativistic and QED corrections
2009

- How to calculate H3 better
2009

- Multireference state-specific coupled-cluster methods. State-of-the-art and perspectives
2009

- Fundamental vibrational transitions of the H3 e H4 e+ and L7 iH+ ions calculated without assuming the Born-Oppenheimer approximation and with including leading relativistic corrections
2009

- Isotope shift in the electron affinity of lithium
2009

- Charge asymmetry in pure vibrational states of the HD molecule
2009

- High-accuracy calculations of the ground, 1 su1 suA sub 1 sub ′, and the 2 su1 suA sub 1 sub ′,2 su3 suA sub 1 sub ′, and 1 su1 suE′, excited states of H sub 3 sub su+ su
2009

- Non-Born-Oppenheimer calculations of the BH molecule
2009

- Algorithm for quantum-mechanical finite-nuclear-mass variational calculations of atoms with two electrons using all-electron explicitly correlated Gaussian basis functions
2009

- Raman spectroscopy study and first-principles calculations of the interaction between nucleic acid bases and carbon nanotubes
2009

- Calculations of low-lying P1 states of the beryllium atom
2009

- Rotational states of dipole-bound anions of hydrogen cyanide
2009

- New more accurate calculations of the ground state potential energy surface of H(3)
2009

- Dipole polarizabilities and hyperpolarizabilities of the small conjugated systems in the π-electron coupled cluster theory
2009

- Chloromethane and dichloromethane decompositions inside nanotubes as models of reactions in confined space
2009

- Non-Born-Oppenheimer calculations of the lowest vibrational energy of HD including relativistic corrections
2009

- Stabilities of fullerenes: Illustration on C sub 80 sub
2008

- Erratum to Structures, stabilities and tautomerizations of uracil and diphosphouracil tautomers Chem. Phys. 332 2007) 152-161] DOI:10.1016/j.chemphys.2006.10.026)
2008

- The hydroxyacetone CH sub 3 sub COCH sub 2 sub OH) torsional potential and isomerization: A theoretical study
2008

- Computations on three isomers of La@C sub 74 sub
2008

- SWNT-DNA and SWNT-polyC hybrids: AFM study and computer modeling
2008

- Altering the orientation of proteins on self-assembled monolayers: A computational study
2008

- Accuracy limits on the description of the lowest S excitation in the Li atom using explicitly correlated Gaussian basis functions
2008

- Orbit-orbit relativistic corrections to the pure vibrational non-Born-Oppenheimer energies of H(2)
2008

- Computational screening of metallofullerenes for nanoscience: Sr@C74
2008

- Accurate Born-Oppenheimer calculations of the low-lying c su3 su∑ sub g sub su+ su and a su3 su∑ sub u sub su+ su excited states of helium dimer
2008

- Pre-resonance Raman and IR absorption spectroscopy of imidazophenazine and its derivatives: Experimental and ab initio study
2008

- Stacking interaction of cytosine with carbon nanotubes: MP2, DFT and Raman spectroscopy study
2008

- Energy and energy gradient matrix elements with N particle explicitly correlated complex Gaussian basis functions with L=1
2008

- Three lowest S states of B9 e+ calculated with including nuclear motion and relativistic and QED corrections
2008

- A generalization of the state-specific complete-active-space coupled-cluster method for calculating electronic excited states
2008

- Li sub x sub C sub 60 sub Calculations of the encapsulation energetics and thermodynamics
2008

- MPWB1K calculations of stepwise encapsulations: Li sub x sub C sub 60 sub
2008

- Fullerene as an electron buffer: Charge transfer in Li@C sub 60 sub
2007

- Calculations on endohedral C sub 74 sub complexes
2007

- Computations of production yields for Ba@C74 and Yb@C74
2007

- Calculations of the ground states of BeH and Be H+ without the Born-Oppenheimer approximation
2007

- Electron Attachment to DNA Base Complexes
2007

- Stabilization of an excess electron on molecular surfaces by a pair of water molecules
2007

- Nanoscale molecular surface electron attachment
2007

- Improved calculations of the lowest vibrational transitions in He H+
2007

- Functionalization of carbon nanocones by free radicals: A theoretical study
2007

- Ionization potential of Be9 calculated including nuclear motion and relativistic corrections
2007

- Relativistic corrections to the ground-state energy of the positronium molecule
2007

- QSRR study for gas and liquid chromatographic retention indices of polyhalogenated biphenyls using two 2D descriptors
2007

- Lowest excitation energy of Be9
2007

- Noncovalent complexes of tetramethylammonium with chlorine anion and 2,5-dihydroxybenzoic acid as models of the interaction of quaternary ammonium biologically active compounds with their molecular targets: A theoretical study
2007

- Relativistic corrections to the non-Born-Oppenheimer energies of the lowest singlet Rydberg states of He3 and He4
2007

- Electron affinities, gas phase acidities, and potential energy curves: Benzene
2007

- Structures, stabilities and tautomerizations of uracil and diphosphouracil tautomers
2007

- Sugar synthesis from a gas-phase formose reaction
2007

- State-specific multireference complete-active-space coupled-cluster approach versus other quantum chemical methods: Dissociation of the N2 molecule
2007

- Electron affinity of Li7 calculated with the inclusion of nuclear motion and relativistic corrections
2007

- Non-born-oppenheimer calculations of the ground state of H sub 3 sub
2007

- A molecular dynamics calculations of hole transfer rates in DNA strands
2007

- Hydration of excess electrons trapped in charge pockets on molecular surfaces
2007

- Lowest vibrational states of He4 He+3: Non-Born-Oppenheimer calculations
2007

- Theoretical modeling of the nonenzymatic solvolysis of CMP-NeuAc in an acidic environment
2007

- Computing relative stabilities of metallofullerenes by Gibbs energy treatments
2007

- Computational study of molecular properties of aggregates of C sub 60 sub and 16, 0) zigzag nanotube
2007

- Relative stabilities of Cisomers
2007

- Formation of glyoxal in hydroxyacetaldehyde and glycine nonenzymatic browning Maillard reaction: A computational study
2007

- Theoretical, empirical and experimental electron affinities of SF sub 6 sub solving the density functional enigma
2007

- Computed structures and relative stabilities of Be@C sub 74 sub
2007

- The water mediated ring closing in the formose reaction
2007

- Conformational topology of ribose: A computational study
2006

- IR spectra of photopolymerized C sub 60 sub films. Experimental and density functional theory study
2006

- Darwin and mass-velocity relativistic corrections in non-Born-Oppenheimer variational calculations
2006

- Trapping excess electrons in molecular charge pockets on surfaces
2006

- Darwin and mass-velocity relativistic corrections in the non-Born-Oppenheimer calculations of pure vibrational states of H sub 2 sub
2006

- The uracil dimer and trimer covalent anions: An ab initio study
2006

- Prediction of gas chromatographic retention indices of benzene dicarboxylic diesters using novel topological indices
2006

- Multireference state-specific coupled cluster approach with the CAS reference: Inserting Be into H sub 2 sub
2006

- Matrix elements of N-particle explicitly correlated Gaussian basis functions with complex exponential parameters
2006

- Nonrelativistic variational calculations of the positronium molecule and the positronium hydride
2006

- H-bonded complexes of 2-aminopyrimidine-parabenzoquinone in an argon matrix
2006

- Convergence of experiment and theory on the pure vibrational spectrum of HeH+
2006

- Molecular dynamics studies of protein-fragment models encapsulated into carbon nanotubes
2006

- Potential energy surface of the electron excited states in the state-specific multi-reference coupled cluster theory. Hydrogen fluoride dissociation
2006

- Non-Born-Oppenheimer variational calculation of the ground-state vibrational spectrum of LiH su+ su
2006

- Dissociation of the fluorine molecule: CASCCSD method and other many-particle models
2006

- Elastic and electronic properties of BeB sub 2 sub in comparison to superconducting MgB sub 2 sub and NbB sub 2 sub
2006

- The electron bonded cytosine-guanine complex
2006

- Evaluation of the reduction of imidazophenazine dye derivatives under fast-atom-bombardment mass-spectrometric conditions
2006

- Excited electronic states and relative stabilities of C sub 80 sub isomers
2006

- Excited states in the multireference state-specific coupled-cluster theory with the complete active space reference
2006

- An accurate non-Born-Oppenheimer calculation of the first purely vibrational transition in LiH molecule
2005

- Nucleus-nucleus correlation function in non-Born-Oppenheimer molecular calculations: Vibrationally excited states of HD su+ su
2005

- Computing fullerene encapsulation of non-metallic molecules: N sub 2 sub C sub 60 sub and NH sub 3 sub C sub 60 sub
2005

- Gibbs energy-based treatment of metallofullerenes: Ca@C sub 72 sub Ca@C sub 74 sub Ca@C sub 82 sub and La@C sub 82 sub
2005

- Non-born-oppenheimer variational calculations of atoms and molecules with explicitly correlated Gaussian basis functions
2005

- Vibrational spectroscopy of hydroxy-heterobiaryls. IR-active modes of 2,2′-bipyridyl]3,3′-diol
2005

- Multireference state-specific coupled-cluster theory and multiconfigurationality index. BH dissociation
2005

- Automated generation of coupled-cluster diagrams: Implementation in the multireference state-specific coupled-cluster approach with the complete-active-space reference
2005

- Stabilization of the adenine covalent anion by micro-hydration: Theoretical study
2005

- Computed structure and energetics of La@C sub 60 sub
2005

- Modeling tubulin at interfaces. Immobilization of microtubules on self-assembled monolayers
2005

- Isotope effects in dipole-bound anions of acetone
2005

- Non-Born-Oppenheimer variational calculations of HT su+ su bound states with zero angular momentum
2005

- S sub 0 sub and S sub 1 sub spectroscopy of jet cooled 9-cyano-10-methylanthracene: The methyl grouas a molecular rotor
2005

- Non-Born-Oppenheimer calculations of the pure vibrational spectrum of HeH su+ su
2005

- Charge asymmetry in HD su+ su
2005

- Computational model of hole transport in DNA
2005

- Non-Born-Oppenheimer molecular structure and one-particle densities for H2D+
2005

- New indices for describing the multi-configurational nature of the coupled cluster wave function
2005

- Integrals for non-Born-Oppenheimer calculations of molecules with three nuclei
2005

- Non-Born-Oppenheimer study of positronic molecular systems: e su+ suLiH
2004

- Interaction of the uracil dipole-bound electron with closed-shell systems Ar and N sub 2 sub
2004

- Computations of the catalytic effects in the Stone-Wales fullerene isomerizations: N and CN agents
2004

- Computations on C sub 84 sub O: Thermodynamic, kinetic and photochemical stability
2004

- An excess electron trapped in molecular tweezers: Ab initio study
2004

- An ab initio theoretical prediction: An antiaromatic ring π-dihydrogen bond accompanied by two secondary interactions in a wheel with a pair of pedals shaped complex FH⋯C sub 4 sub H sub 4 sub ⋯HF
2004

- Molecular structure in non-Born-Oppenheimer quantum mechanics
2004

- Stabilization of an excess electron on uracil by water. Ab initio study
2004

- Nonrelativistic molecular quantum mechanics without approximations: Electron affinities of LiH and LiD
2004

- Computing enthalpy-entropy interplay for isomeric fullerenes
2004

- Spectroscopic studies of proton transfer in hydrogen bonding: Adenine complexed to HCl
2004

- Electronic excited states and stabilities of fullerenes: Isomers of C sub 78 sub and Mg@C sub 72 sub
2004

- Variational calculations of excited states with zero total angular momentum vibrational spectrum) of H sub 2 sub without use the Born-Oppenheimer approximation
2003

- Uracil-adenine dimer connected by an excess electron
2003

- Conformational behavior of cyanoacetic acid: A combined matrix isolation fourier transform infrared spectroscopy and theoretical study
2003

- Combined matrix-isolation FT-IR and theoretical study of the intrinsic tautometric, vibrational, and H-bonding properties of N4-methoxycytosine
2003

- Modelling of octahedral manganese II complexes with inorganic ligands: A problem with spin-states
2003

- Missing conformers. Comparative study of conformational cooling in cyanoacetic acid and methyl cyanoacetate isolated in low temperature inert gas matrixes
2003

- Combined Raman scattering and ab initio investigation of the interaction between pyrene and carbon SWNT
2003

- Quantum-chemical calculations of model systems of interest in fullerene-based superconductivity
2003

- An excess electron trapped between thymine and adenine. Ab initio study
2003

- Nonadiabatic and Born-Oppenheimer calculations of the polarizabilites of LiH and LiD
2003

- Erratum: Structure of hexa-sulfobutyl fullerenes A computational study Fullerenes, Nanotubes, and Carbon Nanostructures 2002) 10:4 363-372)
2003

- Computations of model narrow nanotubes closed by fragments of smaller fullerenes and quasi-fullerenes
2003

- Matrix-isolation FT-IR studies and theoretical calculations of the vibrational properties of 4-methyl-2′-hydroxy-4′-ethyloxyazobenzene
2003

- Correlations between experimental matrix-isolation FT-IR and DFT(B3LYP) calculated data for isolated 1:1 H-bonded complexes of water and pyridine or imidazole derivatives
2003

- Two isomers of C sub 60 sub F sub 48 sub Computed inter-isomeric equilibrium
2003

- Non-Born-Oppenheimer calculations of atoms and molecules
2003

- Isomerism of the anion of the indole-water dimer. Ab initio study
2003

- Quantum-chemical model evaluations of thermodynamics and kinetics of oxygen atom additions to narrow nanotubes
2003

- An excess electron connects uracil to glycine: Ab-initio study
2003

- Correlations between experimental and DFT(B3LYP)6-31+G* H-bonding parameters for closed X⋯H-O⋯H-N X N, O or S) H-bonded complexes
2003

- Cluster size effects upon stability of adenine-methanolanions. Theoretical study
2002

- Non-born-oppenheimer isotope effects on the polarizabilities of H sub 2 sub
2002

- Solvated electrons in very small clusters of polar molecules: HF) sub 3 sub su- su
2002

- Tautomery and H-bonding characteristics of 2-aminopurine: A combined experimental and theoretical study
2002

- Normal mode analysis of the vibrational spectrum of tropolone A molecule with seven-membered ring
2002

- Structure of hexa-sulfobutyl fullerenes: A computational study
2002

- Interaction of the uracil dipole-bound electron with noble gas atoms
2002

- Anion-aromatic molecule complex. Ab initio study of the benzene·O sub 2 sub anion
2002

- An excess electron suspended between two polar molecules. Ab initio study of uracil · H sub 2 sub O and uracil · HF anions
2002

- Mass spectrometric and ab initio study of the interaction between 9-methylguanine and amino acid amide group
2002

- Nonadiabatic calculations of the dipole moments of LiH and LiD
2002

- Non-Born-Oppenheimer calculations of the polarizability of LiH in a basis of explicitly correlated Gaussian functions
2002

- Modeling of recognition sites of nucleic acid bases and amide side chains of amino acids. Combination of experimental and theoretical approaches
2002

- Alternative multi-reference state-specific coupled cluster wave functions
2002

- Matrix-isolation FT-IR study and theoretical calculations of the hydrogen-bond interaction of hypoxanthine with H sub 2 sub O
2002

- Two uracil molecules connected by an excess electron
2002

- Anions of the hydrogen-bonded thymine dimer: Ab initio study
2001

- Dipole-bound anion of 1,3-butanediol. Ab initio and Rydberg electron transfer spectroscopy study
2001

- Ab initio calculations of electronically excited states of cyano-substituted polyacetylene cations
2001

- Computations of hexa-nitrated and hexa-anilinated fullerenes
2001

- Anions of the hydrogen-bonded guanine-cytosine dimer Theoretical study
2001

- A dynamic model for electron transport in DNA
2001

- Matrix-isolation FT-IR study and theoretical calculations of the vibrational, tautomeric and H-bonding properties of hypoxanthine
2001

- Simultaneous optimization of molecular geometry and the wave function in a basis of Singer's n-electron explicitly correlated Gaussians
2001

- Analytical gradients for Singer's multicenter n-electron explicitly correlated Gaussians
2001

- Dipole-bound anions of adenine-water clusters. ab initio study
2001

- Infrared spectra of syn and anti isomers of benzaldoxime and pyridine-4-aldoxime: An experimental matrix isolation and theoretical density functional theory study
2001

- Combined FTIR matrix isolation and Ab initio studies of pyruvic acid: Proof for existence of the second conformer
2001

- IR spectral and theoretical characterization of intramolecular hydrogen bonds closing five-membered rings
2001

- Conformers of nonionized proline. matrix-isolation infrared and post-hartree fock ab initio study
2001

- Computing the relative gas-phase populations of C sub 60 sub and C sub 70 sub Beyond the traditional ΔH sub f,298 sub suo su scale
2001

- Non-Born-Oppenheimer calculations on the LiH molecule with explicitly correlated Gaussian functions
2001

- Combined mass spectrometric and Ab initio study of the point contacts between 9-methyladenine and the amide group
2000

- High accuracy non-Born-Oppenheimer calculations for the isotopomers of the hydrogen molecule with explicitly correlated Gaussian functions
2000

- Structures and electron affinities of indole-water) sub N sub clusters
2000

- Theoretical calculations and matrix-isolation FT-IR studies of hydrogen-bonded complexes of molecules modeling cytosine or isocytosine tautomers. 7. 2-Hydroxypyridine/2-oxopyridine complexes with H sub 2 sub O
2000

- Metal-coated fullerenes C sub 60 sub M sub n sub calculations for M Be, Mg, Al and n 12, 20, 32
2000

- CASCCD: coupled-cluster method with double excitations and the CAS reference
2000

- Cyclic and linear structures of C sub 13 sub a computational study
2000

- Computations of metal-covered C sub 60 sub and C sub 70 sub
2000

- Isomerism of the covalent anion of the dimer of uracil and 1-methyl-cytosine: Ab initio study
2000

- Density Functional Theory Study of the Hydrogen-Bonded Pyridine H sub 2 sub O Complex: A Comparison with RHF and MP2 Methods and with Experimental Data
2000

- New approach to the state-specific multireference coupled-cluster formalism
2000

- Cytosine anions: Ab initio study
2000

- New scheme for solving the amplitude equations in the state-specific coupled cluster theory with complete active space reference for ground and excited states
2000

- Theoretical Characterization of Intramolecular Proton Transfer in the Ground and the Lowest-Lying Triplet Excited States of 1-Amino-3-Propenal: A Methodological Comparison
2000

- Covalent anion of the canonical adenine Thymine base pair. Ab initio study
2000

- Hybrid density functionals and ab initio studies of 2-pyridone-H sub 2 sub O and 2-pyridone-H sub 2 sub O) sub 2 sub
2000

- Theoretical investigation of the interaction between 2-pyridone/2-hydroxypyridine and ammonia
2000

- DFT/B3-LYP study of the hydrogen-bonding cooperativity: Application to 2-pyridone) sub 2 sub 2-pyridone- H sub 2 sub O 2-pyridone- CH sub 3 sub OH and 2-pyridone- CH sub 3 sub OCH sub 3 sub
2000

- Structure and energy of nucleic acid base-amino acid complexes: 1. 1- methyl-uracil-acrylamide
1999

- Structures and interaction energies of nucleic acid base-amino acid complexes. Methylcytosines-acrylamide model
1999

- Experimental and ab initio theoretical studies of electron binding to formamide, N-methylformamide, and N,N-dimethylformamide
1999

- Beyond the born-oppenheimer approximation
1999

- P-quinone dimers: H-bonding vs stacked interaction. Matrix-isolation infrared and ab initio study
1999

- Ab initio theoretical study of dipole-bound anions of molecular complexes: Formaldehyde dimer anion
1999

- Improved nonadiabatic ground-state energy upper bound for dihydrogen
1999

- Raman and IR spectroscopy investigations of double tungstates
1999

- Theoretical density functional and ab initio computational study of different types of hydrogen-bonding
1999

- Density functional theory and ab-initio computational study of the 2- hydroxypyridine/2-pyridone system: A comparison with FT-IR data from matrix isolation experiments
1999

- Anions of the Hydrogen-Bonded Uracil Dimer. Ab Initio Theoretical Study
1999

- Computational and matrix-isolation FT-IR study of the tautomeric and vibrational properties of methylated guanines
1999

- Experimental and theoretical ab initio study of the influence of N-methylation on the dipole-bound electron affinities of thymine and uracil
1999

- Passing dynamic objects by reference in Fortran 90: Application to time-dependent quantum chemistry
1999

- Correlations between ab initio and experimental data for isolated 1:1 hydrogen-bonded complexes of pyridine and imidazole derivatives with water
1999

- A CASSCF-CASPT2 study of the excited-state intramolecular proton transfer reaction in 1-amino-3-propenal using different active spaces
1999

- A correlated basis set for nonadiabatic energy calculations on diatomic molecules
1999

- Matrix-isolation FT-IR studies and theoretical calculations of different types of hydrogen-bonding: 2-hydroxypyridine/2-oxopyridine complexed with HCl
1999

- Isomerism of the Covalent Anion of the Uracil-Thymine Dimer. Ab Initio Study
1999

- Ab initio theoretical study of dipole-bound anions of molecular complexes HF)n) su- su, n 5-9
1999

- Vibrational spectroscopy of glutethimide From isolated molecule to solid state
1999

- Theoretical density functional and ab initio computational study of the tautomeric, vibrational and H-bond properties of 1,7-di-CH sub 3 sub guanine: A comparison with FT-IR data from matrix isolation experiments
1998

- Ab initio theoretical study of dipole-bound anions of molecular complexes. H sub 2 sub O ⋯ HCN] su- su and HCN ⋯ H sub 2 sub O] su- su anions
1998

- The state-selective coupled cluster method for quasi-degenerate electronic states
1998

- Theoretical study of the O-H stretching band in 3-hydroxy-2-methyl-4-pyrone
1998

- Theoretical ab initio study of O-H vibrational band in gas-phase glycine conformers
1998

- Ab initio theoretical study of dipole-bound anions of molecular complexes. Water molecule inhibits or enhances electron affinity of N-methylaminoadenine
1998

- Matrix-isolation infrared and theoretical studies of the glycine conformers
1998

- Vibrational spectroscopy of hydroxy-heterobiaryls I. Low frequency modes
1998

- Matrix-isolation FT-IR studies and theoretical calculations of hydrogen-bonded complexes of molecules modeling adenine tautomers. 1. H-bonding of benzimidazoles with H sub 2 sub O in ar matrices
1998

- Conformational behavior of α-alanine. Matrix-isolation infrared and theoretical DFT and ab initio study
1998

- GIAO-CHF and experimental study of the substituent effects on su13 suC magnetic shielding in benzene derivatives
1998

- Out-of-plane vibrations of NH sub 2 sub in 2-aminopyrimidine and formamide
1998

- An ab initio study of the isomerization of Mg- and Ca-pyrophosphates
1998

- Ab initio theoretical study of dipole-bound anions of molecular complexes. Anions of H-bonded hydrogen cyanide polymers
1998

- Matrix-isolation FT-IR studies and ab initio calculations of hydrogen-bonded complexes of molecules modeling cytosine or isocytosine tautomers. 6. Experimental observation of a water-induced tautomeric shift for 2-hydroxypyrimidine and 5-bromo-2-hydroxypyrimidine
1998

- Molecular structure and infrared spectra of 2-hydroxy-1,4-naphthoquinone; Experimental matrix isolation and theoretical Hartree-Fock and post Hartree-Fock study
1998

- Crystal structures of 5-fluoro-dUrd and its 2 and/or 4-thio analogues: Models of substituted dUMP pyrimidine ring interacting with thymidylate synthase
1998

- Neutral and negatively-charged formamide, N-methylformamide and dimethylformamide clusters
1998

- Ab initio theoretical study of dipole-bound anions of molecular complexes: Water tetramer anions
1998

- Modeling of reaction steps relevant to deoxyuridylate dUMP) enzymatic methylation and thymidylate synthase mechanism-based inhibition
1998

- C sub 80 sub C sub 86 sub C sub 88 sub Semiempirical and ab initio SCF calculations
1997

- Vibrational spectroscopy of hydroxy-heterobiaryls. Low frequency modes of 2-2-hydroxyphenyl)3-pyridynol
1997

- Matrix-isolation FTIR studies and theoretical calculations of hydrogen-bonded complexes of imidazole. A comparison between experimental results and different calculation methods
1997

- Matrix-isolation FT-IR studies and ab initio calculations of hydrogen-bonded complexes of molecules modeling cytosine or isocytosine tautomers. 4. H-bonded complexes of 1-methyl-2-pyrimidone and N,N-1-trimethylcytosine with water
1997

- Dipole-bound anion of hydrogen fluoride dimer: Theoretical ab initio study
1997

- Electron affinity of hydrogen, deuterium, and tritium: A nonadiabatic variational calculation using explicitly correlated Gaussian basis functions
1997

- Methylation reduces electron affinity of Uracil. Ab initio theoretical study
1997

- Combined matrix-isolation FT-IR and ab-initio 6-31+G* studies on tautomeric properties of nucleic acid bases and simpler model molecules
1997

- Molecular structure and infrared spectra of 3,4-dihydroxy-3-cyclobutene-1,2-dione; experimental matrix isolation and theoretical Hartree-Fock and post Hartree-Fock study
1997

- Competition between H-bonded and stacked dimers of pyrimidine: IR and theoretical ab-initio study
1997

- Ab initio theoretical study of dipole-bound anions of molecular complexes: HF) sub 3 sub su- su and HF) sub 4 sub su- su anions
1997

- Search for stable anions of uracil-water clusters. Ab initio theoretical studies
1997

- A new N-body potential and basis set for adiabatic and non-adiabatic variational energy calculations
1997

- An analytical solution of isotopomeric enumerations for C(2v) cyclic odd-numbered carbon clusters C(n)
1997

- Ab initio theoretical study of dipole-bound anions of molecular complexes. Water trimer anion
1997

- Correlations between ab initio and experimental data for isolated H-bonded complexes of water with nitrogen bases
1997

- H-bonded and stacked dimers of pyrimidine and p-benzoquinone. A combined matrix isolation infrared and theoretical ab initio study
1997

- Analytic first derivatives for explicitly correlated, multicenter, Gaussian geminals
1997

- Dipole-bound anions of ethylene glycol dimers. Theoretical ab initio study
1996

- Muitireference self-consistent size-extensive state-selective configuration interaction
1996

- Matrix-isolation FT-IR and ab initio 6-31 G* study of 1-CH sub 3 sub adenine tautomerism
1996

- Infrared spectra of 6-azathiouracils: An experimental matrix isolation and theoretical ab initio SCF/6-311G study
1996

- Matrix-isolation FT-IR studies and ab initio calculations of hydrogen-bonded complexes of molecules modeling cytosine or isocytosine tautomers. 5. 1-CH sub 3 sub cytosine complexes with H sub 2 sub O in Ar matrices
1996

- A general bridge between configuration interaction and coupled-cluster methods: A multistate solution
1996

- Double-proton-transfer in 2,2′-bipyridine]3,3′-diol: An ab initio study
1996

- Multiple site proton affinities of methylated nucleic acid bases
1996

- Photophysics of 2-hydroxypyridine: An ab Initio study
1996

- Lifetime of positronium molecule. study with boys' explicitly correlated gaussians
1996

- An ab initio study of the potential energy surface in the S su1 su state of 2-hydroxypyridine
1996

- Water molecule enhances dipole-bound electron affinity of 1-methyl-cytosine
1996

- State-selective multireference coupled-cluster theory: In pursuit of property calculation
1996

- Dipole-bound electron attachment to uracil-water complexes. Theoretical ab Initio study
1996

- Relationshibetween the dipole moments and the electron affinities for some polar organic molecules
1995

- Ab initio characterization of electronically excited states in highly unsaturated hydrocarbons
1995

- Fullerene neighbours
1995

- Use of recursively generated intermediates in state selective multireference coupled-cluster method: A numerical example
1995

- Dipole-bound excess-electron states of adenine tautomers. A theoretical ab initio study
1995

- Comparison of ab initio HF/6-31G su* su, HF/6-31 G su* su and MP2/6-31G su* su calculated infrared spectra of 4(3H)pyrimidinone and 4-hydroxypyrimidine with matrix isolation spectra
1995

- Synthesis, photophysics and theoretical ab initio calculations of a bizwitterionic compound modeling the phototautomer of bipyridyl-diol
1995

- Matrix-isolation FT-IR studies and ab-initio calculations of hydrogen-bonded complexes of molecules modeling cytosine or isocytosine tautomers. 2. 4-Aminopyridine and 4-aminopyrimidine complexes with H sub 2 sub O in Ar matrices
1995

- Theoretical investigations of the proton transfer reaction in the hydrogen-bonded complex of 2-pyrimidinone with water
1995

- Electronic and geometrical structure of dipole-bound anions formed by polar molecules
1995

- Breaking bonds with the state-selective multireference coupled-cluster method employing the single-reference formalism
1995

- The structure of the CF sub 4 sub su- su anion and the electron affinity of the CF sub 4 sub molecule
1995

- The valence and dipole-bound states of the cyanomethide ion, CH sub 2 sub CN su- su
1995

- Matrix-isolation FT-IR studies and ab-initio calculations of hydrogen-bonded complexes of molecules modeling cytosine or isocytosine tautomers. 3. Complexes of 4-hydroxypyridine and 3-hydroxypyridine with H sub 2 sub O in Ar matrices
1995

- Anharmonic contributions to the inversion vibration in 2-aminopyrimidine
1995

- Improved computational strategy for the state-selective coupled-cluster theory with semi-internal triexcited clusters: Potential energy surface of the HF molecule
1995

- State-selective multi-reference coupled-cluster theory employing the single-reference formalism: Application to an excited state of H sub 8 sub
1995

- Theoretical investigations of the excited-state intramolecular proton transfer reaction in N-substituted-3-hydroxypyridinones
1995

- Tautomerism, phototautomerism and infrared spectra of matrix-isolated 2-quinolinethione
1995

- A theoretical study on the structure of acetonitrile CH sub 3 sub CN) and its anion CH sub 3 sub CN su- su
1995

- Smaller carbon clusters: linear, cyclic, polyhedral
1995

- State-selective multireference coupled-cluster theory employing the single-reference formalism: Implementation and application to the H sub 8 sub model system
1994

- Inversion of the C sub 8 sub non-planar ring
1994

- Infrared spectra and tautomerism of isocytosine; an ab initio and matrix isolation study
1994

- AM1 computed relative equilibrium populations of the 5 6) and 5 6) methanobuckminsterfullerenes C sub 61 sub H sub 2 sub
1994

- Complexes of 4-aminopyrimidine and 4-hydroxypyrimidine with water: computed relative thermodynamic stabilities
1994

- Combined matrix-isolation FT-IR and ab initio 6-31+G* study of H-bonded complexes between water and molecules modelling cytosine or isocytosine
1994

- Can electron attachment alter tautomeric equilibrium of guanine? Theoretical ab initio study
1994

- State-selective multi-reference coupled-cluster theory using multi-configuration self-consistent-field orbitals. A model study on H sub 8 sub
1994

- Matrix isolation FT-IR studies and ab initio calculations of hydrogen-bonded complexes of molecules modeling cytosine or isocytosine tautomers. 1. Pyridine and pyrimidine complexes with H sub 2 sub O in Ar matrices
1994

- Theoretical ab initio calculations of the electron affinity of thymine
1994

- Proton-transferring systems studied by vibrational spectroscopy and theoretical ab initio calculations. The S sub 0 sub and T sub 1 sub states of 2,2′-bipyridine]3,3′-diol
1994

- The role of hydration in the hydrolysis of pyrophosphate. A Monte Carlo simulation with polarizable-type interaction potentials
1994

- C sub 61 sub H sub 2 sub fulleroid: AM1 computational study
1994

- Ab initio calculations of IR spectra in identification of products of matrix isolation photochemistry: Dewar form of 4( 3H)pyrimidinone
1994

- AM1 Computations of C sub 60 sub O sub 2 sub
1994

- The electronic and geometrical structure of aluminum fluoride anions AlF sub n sub su- su, n=1-4, and electron affinity of their neutral parents
1994

- Solving the single-reference coupled-cluster equations involving highly excited clusters in quasidegenerate situations
1994

- Equivalent quantum approach to nuclei and electrons in molecules
1993

- The effects of temperature on the relative stabilities of five complexes of 4-hydroxypyridine and water
1993

- A computational study of the ozone dimer
1993

- Why computed entropies of quasi-linear species are sometimes random?
1993

- Classification of 486 isomerizations among 72 su12 suC/ su13 suC isotopomers of cyclic C sub 7 sub
1993

- A state-selective multireference coupled-cluster theory employing the single-reference formalism
1993

- Structure and conformation of N su4 su-hydroxycytosine and N su4 su-hydroxy-5-fluorocytosine. A theoretical ab initio study
1993

- MNDO study of charged complexes of dodecahedron-shaped C sub 20 sub with Li
1993

- Complexes of 2-aminopyrimidine, 2-hydroxypyrimidine and their tautomers with water. Relative thermodynamic stabilities
1993

- Electron attachment to uracil. Theoretical ab initio study
1993

- A classification of 200 isomerizations among 51 isotopomers of C sub 8 sub D sub 2d sub
1993

- Theoretical and matrix-isolation experimental studies on 2-thiocytosine and 5-fluoro-2-thiocytosine
1993

- Microwave measurements and ab initio dynamics of the large amplitude ring puckering motion in 2-sulpholene
1993

- Nonadiabatic variational calculations for the ground state of the positronium molecule
1993

- Multireference coupled cluster method for electronic structure of molecules
1993

- Mechanism of thymidylate synthase inhibition by N su4 su-hydroxy-N su4 su-hydroxy- 5-fluoro)dCMP in view of the structure and conformation of N su4 su-hydroxy- N su4 su-hydroxy-5-fluoro)cytosine calculated by the AB initio quantum mechanical methods
1993

- Infrared spectra of 2-thiocytosine and 5-fluoro-2-thiocytosine; experimental and ab initio studies
1993

- Two maxima dependencies of isomerism contribution to heat capacity of N sub 2 sub O-HCN CO-C sub 2 sub H sub 2 sub systems in low temperature region
1993

- N sub 2 sub O-HCN and CO-C sub 2 sub H sub 2 sub two associating systems with remarkable low-temperature relative-stability interchanges
1992

- Theoretical interpretation of the gas phase equilibrium of 2-hydroxypyridine/2(1H)pyridinone
1992

- Matrix isolation IR spectroscopy of tautomeric systems and its theoretical interpretation. 2-Hydroxypyridine/2(1H pyridinone
1992

- Converging the single-reference coupled-cluster equations
1992

- Stable and metastable states of the Si su- su sub 5 sub anion. Theoretical study
1992

- On the relative stabilities of dodecahedron-shaped and bowl-shaped structures of C sub 20 sub
1992

- Dimerization in the pyridone/hydroxypyridine tautomeric systems: relative stabilities of the dimers in the 2-pyridone/2-hydroxypyridine and in the 4-pyridone/4-hydroxypyridine systems
1992

- Numerical Hartree-Fock characterization of the metastable u4 state of the Ne2- ion
1992

- Fullerene C sub 50 sub isomers: Temperature-induced interchange of relative stabilities
1992