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Dr. Ludwik Adamowicz is currently Professor in the Department of Chemistry and Biochemistry. Dr. Adamowicz has worked with the Department for 26 years in the area of physical chemistry. His research intrests has been focused on the development and application of quantum chemical theoretical methods for more accurate determination of the stationary and dynamic quantum states of molecular systems. The methodological development has comprised theory formulation, computational implementation and application calculations. The considerable recent progress in the computational capabilities of both hardware and software opens a unique opportunity to employ new theoretical techniques to larger polyatomic molecules, leading to more reliable predictions of their properties and structures.Dr. Adamowicz was born in Warsaw, Poland where he lived an conducted his master's studies at Warsaw University. He received his Ph.D at the Institute of Physical Chemistry at the Polish Academy of Sciences. Prior to his appointment with the University of Arizona, Dr. Adamowicz conduced post-doctoral work at Utah State University and the University of Florida before moving to Tucson.
Courses
  • IQC
    Introduction to Quantum Chemistry

  • BC
    Biophysical Chemistry

  • ST
    Statistical Thermodynamics

  • PC
    Physical Chemistry

  • QC
    Quantum Chemistry

Student Thesis/Dissertation
  • 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
Grants
  • Funding agency logo
    Attosecond Quantum Dynamics Beyond the Born-Oppenheimer Approximation

    Principal Investigator (PI)

    2023

    $33.4K
    Active
  • Funding agency logo
    A Multireference Coupled-Cluster Method for Ground and Excited States Calculations of Interstellar Molecules

    Principal Investigator (PI)

    2019

    $435.0K
    Active
  • Funding agency logo
    Attosecond Quantum Dynamics Beyond the Born-Oppenheimer Approximation

    Principal Investigator (PI)

    2021

    $59.8K
  • Funding agency logo
    I-Corps: Highly-Accurate Chemical Simulations For The Energy Storage Industry

    Principal Investigator (PI)

    2021

    $50.0K
  • Funding agency logo
    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
  • Funding agency logo
    EAGER: Mattressene - A 3D Carbon Nanostructure Superlattice: Experimental and Theoretical Synthesis and Characterization

    Co-Investigator (COI)

    2011

    $149.9K
Technologies / Patents
      News
      • 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

      Publications (468)
      Recent
      • 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

      • 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