NWChem: Past, present, and future.
暂无分享,去创建一个
T. Straatsma | V. Tipparaju | J. Nieplocha | A. Vishnu | J. Daily | J. Hammond | H. Jónsson | Z. Zhang | S. Ghosh | M. Zacharias | S. Krishnamoorthy | B. Peng | K. Kowalski | D. Bernholdt | N. Govind | E. Bylaska | M. Valiev | S. Hirata | R. Lins | M. Krishnan | T. Windus | A. Otero-de-la-Roza | J. Pittner | G. Schatz | K. Glaesemann | H. V. van Dam | T. Dunning | R. Harrison | T. Van Voorhis | T. Soares | K. Dyall | J. Nichols | W. D. de Jong | V. Anisimov | Á. Vázquez-Mayagoitia | C. Cramer | D. Truhlar | K. Tsemekhman | G. Fann | M. Dupuis | V. Helms | J. Garza | A. W. Götz | K. Vogiatzis | K. Bhaskaran-Nair | W. Shelton | N. Bauman | E. Aprá | J. Weare | K. Wolinski | D. Silverstein | L. Jensen | L. Gagliardi | K. Lopata | E. Cauët | M. Swart | Y. Alexeev | R. M. Richard | R. Kendall | R. Peverati | G. Chuev | B. Palmer | A. Marenich | J. Autschbach | A. Logsdail | T. Nakajima | D. Mejía-Rodríguez | M. Klemm | R. Atta-Fynn | A. Wong | M. Williamson | M. Jacquelin | J. Brabec | C. Yang | B. G. Johnson | H. L. Taylor | Z. Lin | S. Bogatko | L. Pollack | A. Bruner | P. Verma | D. R. Nascimento | F. Aquino | Q. Wu | A. Panyala | J. Boschen | P. Borowski | H. Früchtl | J. Becca | J. Anchell | Y. Chen | M. Deegan | S. Fischer | A. Fonari | N. Gawande | E. Hermes | K. Hirao | R. Kobayashi | V. Konkov | R. Littlefield | W. Ma | J. Martin Del Campo | J. Moore | J. Mullin | P. Nichols | T. Pirojsirikul | P. Sadayappan | D. M. A. Smith | D. Song | G. S. Thomas | O. Villa | D. Wang | Q. Yu | Y. Zhao
[1] P. Dirac. The quantum theory of the electron , 1928 .
[2] John C. Slater,et al. Note on Hartree's Method , 1930 .
[3] V. Fock,et al. „Selfconsistent field“ mit Austausch für Natrium , 1930 .
[4] V. Fock,et al. Näherungsmethode zur Lösung des quantenmechanischen Mehrkörperproblems , 1930 .
[5] M. Plesset,et al. Note on an Approximation Treatment for Many-Electron Systems , 1934 .
[6] D. Hartree,et al. Self-consistent field, with exchange, for beryllium , 1935 .
[7] R. T. Sharp,et al. A Variational Approach to the Unipotential Many-Electron Problem , 1953 .
[8] W. Magnus. On the exponential solution of differential equations for a linear operator , 1954 .
[9] J. C. Phillips,et al. Energy-Band Interpolation Scheme Based on a Pseudopotential , 1958 .
[10] Leonard Kleinman,et al. New Method for Calculating Wave Functions in Crystals and Molecules , 1959 .
[11] Lu J. Sham,et al. General Theory of Pseudopotentials , 1962 .
[12] P. Hohenberg,et al. Inhomogeneous Electron Gas , 1964 .
[13] W. Kohn,et al. Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .
[14] J. Cizek. On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell-Type Expansion Using Quantum-Field Theoretical Methods , 1966 .
[15] L. Verlet. Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules , 1967 .
[16] Josef Paldus,et al. Correlation problems in atomic and molecular systems III. Rederivation of the coupled-pair many-electron theory using the traditional quantum chemical methodst†‡§ , 1971 .
[17] Marvin Douglas,et al. Quantum electrodynamical corrections to the fine structure of helium , 1971 .
[18] V. R. Saunders,et al. A “Level–Shifting” method for converging closed shell Hartree–Fock wave functions , 1973 .
[19] R. Ditchfield,et al. Self-consistent perturbation theory of diamagnetism , 1974 .
[20] V. R. Saunders,et al. On methods for converging open-shell Hartree-Fock wave-functions , 1974 .
[21] J. D. Talman,et al. Optimized effective atomic central potential , 1976 .
[22] John R. Sabin,et al. On some approximations in applications of Xα theory , 1979 .
[23] A. Zunger,et al. CORRIGENDUM: Momentum-space formalism for the total energy of solids , 1979 .
[24] P. Pulay. Convergence acceleration of iterative sequences. the case of scf iteration , 1980 .
[25] A. Zunger,et al. Self-interaction correction to density-functional approximations for many-electron systems , 1981 .
[26] W. C. Swope,et al. A computer simulation method for the calculation of equilibrium constants for the formation of physi , 1981 .
[27] Marvin L. Cohen,et al. Theory of ab initio pseudopotential calculations , 1982 .
[28] A. Szabó,et al. Modern quantum chemistry : introduction to advanced electronic structure theory , 1982 .
[29] R. Bartlett,et al. A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples , 1982 .
[30] Ingvar Lindgren,et al. Atomic Many-Body Theory , 1982 .
[31] D. R. Hamann,et al. Pseudopotentials that work: From H to Pu , 1982 .
[32] H. Berendsen,et al. Molecular dynamics with coupling to an external bath , 1984 .
[33] Car,et al. Unified approach for molecular dynamics and density-functional theory. , 1985, Physical review letters.
[34] Hess,et al. Applicability of the no-pair equation with free-particle projection operators to atomic and molecular structure calculations. , 1985, Physical review. A, General physics.
[35] Hess,et al. Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators. , 1986, Physical review. A, General physics.
[36] Ph. Durand,et al. Regular Two-Component Pauli-Like Effective Hamiltonians in Dirac Theory , 1986 .
[37] M Mezei,et al. Free Energy Simulations a , 1986, Annals of the New York Academy of Sciences.
[38] David Chandler,et al. Density functional theory of nonuniform polyatomic systems. II: Rational closures for integral equations , 1986 .
[39] A. J. Stam,et al. Estimation of statistical errors in molecular simulation calculations , 1986 .
[40] David Chandler,et al. Density functional theory of nonuniform polyatomic systems. I. General formulation , 1986 .
[41] Jack Dongarra,et al. ScaLAPACK Users' Guide , 1987 .
[42] R. Bartlett,et al. The full CCSDT model for molecular electronic structure , 1987 .
[43] Henry F. Schaefer,et al. A new implementation of the full CCSDT model for molecular electronic structure , 1988 .
[44] A. Becke. A multicenter numerical integration scheme for polyatomic molecules , 1988 .
[45] Curtis L. Janssen,et al. An efficient reformulation of the closed‐shell coupled cluster single and double excitation (CCSD) equations , 1988 .
[46] Rodney J. Bartlett,et al. Erratum: The full CCSDT model for molecular electronic structure [J. Chem. Phys. 86, 7041 (1987)] , 1988 .
[47] W. Pickett. Electronic structure of the high-temperature oxide superconductors , 1989 .
[48] Rodney J. Bartlett,et al. The equation-of-motion coupled-cluster method: Excitation energies of Be and CO , 1989 .
[49] Hamann. Generalized norm-conserving pseudopotentials. , 1989, Physical review. B, Condensed matter.
[50] M. Head‐Gordon,et al. A fifth-order perturbation comparison of electron correlation theories , 1989 .
[51] E. Clementi,et al. Electric-field induced intramolecular electron transfer in spiro .pi.-electron systems and their suitability as molecular electronic devices. A theoretical study , 1990 .
[52] T. Straatsma,et al. ARGOS, a vectorized general molecular dynamics program , 1990 .
[53] Henrik Koch,et al. Coupled cluster response functions , 1990 .
[54] J. Olsen,et al. Passing the one-billion limit in full configuration-interaction (FCI) calculations , 1990 .
[55] J. Rehr,et al. Scattering-matrix formulation of curved-wave multiple-scattering theory: Application to x-ray-absorption fine structure. , 1990, Physical review. B, Condensed matter.
[56] D. Remler,et al. Molecular dynamics without effective potentials via the Car-Parrinello approach , 1990 .
[57] R. Bartlett,et al. Recursive intermediate factorization and complete computational linearization of the coupled-cluster single, double, triple, and quadruple excitation equations , 1991 .
[58] Curtis L. Janssen,et al. The automated solution of second quantization equations with applications to the coupled cluster approach , 1991 .
[59] J A McCammon,et al. Theoretical calculations of relative affinities of binding. , 1991, Methods in enzymology.
[60] T. Straatsma,et al. Multiconfiguration thermodynamic integration , 1991 .
[61] Martins,et al. Efficient pseudopotentials for plane-wave calculations. , 1991, Physical review. B, Condensed matter.
[62] N. Oliphant,et al. Coupled‐cluster method truncated at quadruples , 1991 .
[63] J. Weare,et al. Instability of the B12 icosahedral cluster: Rearrangement to a lower energy structure , 1991 .
[64] Marcel Nooijen,et al. Coupled cluster approach to the single-particle Green's function , 1992 .
[65] Parrinello,et al. Adiabaticity in first-principles molecular dynamics. , 1992, Physical review. B, Condensed matter.
[66] T. Arias,et al. Iterative minimization techniques for ab initio total energy calculations: molecular dynamics and co , 1992 .
[67] N. Rösch,et al. A scalar-relativistic extension of the linear combination of Gaussian-type orbitals local density functional method: application to AuH, AuCl and Au2 , 1992 .
[68] Michael J. Frisch,et al. Toward a systematic molecular orbital theory for excited states , 1992 .
[69] R. Swendsen,et al. THE weighted histogram analysis method for free‐energy calculations on biomolecules. I. The method , 1992 .
[70] Krieger,et al. Construction and application of an accurate local spin-polarized Kohn-Sham potential with integer discontinuity: Exchange-only theory. , 1992, Physical review. A, Atomic, molecular, and optical physics.
[71] John F. Stanton,et al. The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties , 1993 .
[72] G. Iafrate,et al. Self-consistent calculations of atomic properties using self-interaction-free exchange-only Kohn-Sham potentials. , 1993, Physical review. A, Atomic, molecular, and optical physics.
[73] Alistair P. Rendell,et al. Evaluation of the contribution from triply excited intermediates to the fourth-order perturbation theory energy on Intel distributed memory supercomputers , 1993 .
[74] R. Bartlett,et al. Electron propagator theory with the ground state correlated by the coupled‐cluster method , 1993 .
[75] Nelson,et al. Plane-wave electronic-structure calculations on a parallel supercomputer. , 1993, Physical review. B, Condensed matter.
[76] P. Kollman,et al. Application of RESP charges to calculate conformational energies, hydrogen bond energies, and free energies of solvation , 1993 .
[77] A. Klamt,et al. COSMO : a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient , 1993 .
[78] P. Kollman,et al. A well-behaved electrostatic potential-based method using charge restraints for deriving atomic char , 1993 .
[79] J. G. Snijders,et al. Coupled cluster Green's function method: Working equations and applications , 1993 .
[80] Donald C. Comeau,et al. The equation-of-motion coupled-cluster method. Applications to open- and closed-shell reference states , 1993 .
[81] A. Warshel,et al. Frozen density functional approach for ab initio calculations of solvated molecules , 1993 .
[82] Josef Paldus,et al. Automation of the implementation of spin‐adapted open‐shell coupled‐cluster theories relying on the unitary group formalism , 1994 .
[83] T. Straatsma,et al. Separation‐shifted scaling, a new scaling method for Lennard‐Jones interactions in thermodynamic integration , 1994 .
[84] K. Dyall. An exact separation of the spin‐free and spin‐dependent terms of the Dirac–Coulomb–Breit Hamiltonian , 1994 .
[85] Blöchl,et al. Projector augmented-wave method. , 1994, Physical review. B, Condensed matter.
[86] Rodney J. Bartlett,et al. Equation of motion coupled cluster method for electron attachment , 1995 .
[87] John F. Stanton,et al. Perturbative treatment of the similarity transformed Hamiltonian in equation‐of‐motion coupled‐cluster approximations , 1995 .
[88] P. Blöchl,et al. Electrostatic decoupling of periodic images of plane‐wave‐expanded densities and derived atomic point charges , 1995 .
[89] T. Darden,et al. A smooth particle mesh Ewald method , 1995 .
[90] J. H. van Lenthe,et al. The ZORA formalism applied to the Dirac-Fock equation , 1995 .
[91] Hannes Jonsson,et al. A hybrid decomposition parallel implementation of the Car-Parrinello method , 1995 .
[92] B. Roux. The calculation of the potential of mean force using computer simulations , 1995 .
[93] Robert J. Harrison,et al. Approaches to large‐scale parallel self‐consistent field calculations , 1995, J. Comput. Chem..
[94] David E. Bernholdt,et al. Parallel computational chemistry made easier: The development of NWChem , 1995 .
[95] Marcel Nooijen,et al. Second order many-body perturbation approximations to the Coupled Cluster Green's Function. , 1995 .
[96] E. V. Lenthe. The ZORA equation , 1996 .
[97] Teter,et al. Separable dual-space Gaussian pseudopotentials. , 1996, Physical review. B, Condensed matter.
[98] Robert J. Harrison,et al. Toward high‐performance computational chemistry: I. Scalable Fock matrix construction algorithms , 1996 .
[99] Michael J. Frisch,et al. Achieving linear scaling in exchange-correlation density functional quadratures , 1996 .
[100] K Schulten,et al. VMD: visual molecular dynamics. , 1996, Journal of molecular graphics.
[101] R. Ahlrichs,et al. Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory , 1996 .
[102] Robert J. Harrison,et al. Parallel direct four-index transformations , 1996 .
[103] Peter J. Knowles,et al. Improved radial grids for quadrature in molecular density‐functional calculations , 1996 .
[104] R. W. Warren,et al. Fractional occupation numbers and density functional energy gradients within the linear combination of Gaussian-type orbitals approach , 1996 .
[105] D. Bernholdt,et al. Large-scale correlated electronic structure calculations: the RI-MP2 method on parallel computers , 1996 .
[106] Kresse,et al. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.
[107] K. Morokuma,et al. ONIOM: A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels−Alder Reactions and Pt(P(t-Bu)3)2 + H2 Oxidative Addition , 1996 .
[108] Dennis R. Salahub,et al. Dynamic polarizabilities and excitation spectra from a molecular implementation of time‐dependent density‐functional response theory: N2 as a case study , 1996 .
[109] Jack Dongarra,et al. ScaLAPACK user's guide , 1997 .
[110] A. Laaksonen,et al. Visualization of solvation structures in liquid mixtures. , 1997, Journal of molecular graphics & modelling.
[111] Kenneth G. Dyall,et al. INTERFACING RELATIVISTIC AND NONRELATIVISTIC METHODS. I. NORMALIZED ELIMINATION OF THE SMALL COMPONENT IN THE MODIFIED DIRAC EQUATION , 1997 .
[112] Alistair P. Rendell,et al. A direct coupled cluster algorithm for massively parallel computers , 1997 .
[113] G. E. Matthews,et al. Comparison of the Projector Augmented-Wave, Pseudopotential, and Linearized Augmented- Plane-Wave Formalisms for Density-Functional Calculations of Solids , 1997 .
[114] Rick A. Kendall,et al. The impact of the resolution of the identity approximate integral method on modern ab initio algorithm development , 1997 .
[115] Marco Häser,et al. CALCULATION OF EXCITATION ENERGIES WITHIN TIME-DEPENDENT DENSITY FUNCTIONAL THEORY USING AUXILIARY BASIS SET EXPANSIONS , 1997 .
[116] Christoph van Wüllen,et al. Molecular density functional calculations in the regular relativistic approximation: Method, application to coinage metal diatomics, hydrides, fluorides and chlorides, and comparison with first-order relativistic calculations , 1998 .
[117] F. Jensen. Introduction to Computational Chemistry , 1998 .
[118] Uttam Sinha Mahapatra,et al. A state-specific multi-reference coupled cluster formalism with molecular applications , 1998 .
[119] A. Ankudinov,et al. REAL-SPACE MULTIPLE-SCATTERING CALCULATION AND INTERPRETATION OF X-RAY-ABSORPTION NEAR-EDGE STRUCTURE , 1998 .
[120] Uttam Sinha Mahapatra,et al. State-Specific Multi-Reference Coupled Cluster Formulations: Two Paradigms , 1998 .
[121] S. Goedecker,et al. Relativistic separable dual-space Gaussian pseudopotentials from H to Rn , 1998, cond-mat/9803286.
[122] H. Jónsson,et al. Nudged elastic band method for finding minimum energy paths of transitions , 1998 .
[123] Petr Nachtigall,et al. Assessment of the single-root multireference Brillouin–Wigner coupled- cluster method: Test calculations on CH2, SiH2, and twisted ethylene , 1999 .
[124] G. Kresse,et al. From ultrasoft pseudopotentials to the projector augmented-wave method , 1999 .
[125] Benjamin T. Miller,et al. A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm–Dancoff approximation , 1999 .
[126] K. Dyall,et al. Interfacing relativistic and nonrelativistic methods. III. Atomic 4-spinor expansions and integral approximations , 1999 .
[127] V. Lebedev,et al. A QUADRATURE FORMULA FOR THE SPHERE OF THE 131ST ALGEBRAIC ORDER OF ACCURACY , 1999 .
[128] Pier Luigi Silvestrelli,et al. Maximally localized Wannier functions for simulations with supercells of general symmetry , 1999 .
[129] M. Valiev,et al. The Projector-Augmented Plane Wave Method Applied to Molecular Bonding , 1999 .
[130] Uttam Sinha Mahapatra,et al. A size-consistent state-specific multireference coupled cluster theory: Formal developments and molecular applications , 1999 .
[131] G. Chaban,et al. Ab initio calculation of anharmonic vibrational states of polyatomic systems: Electronic structure combined with vibrational self-consistent field , 1999 .
[132] Kimihiko Hirao,et al. The higher-order Douglas–Kroll transformation , 2000 .
[133] D. Salahub,et al. Asymptotic correction approach to improving approximate exchange–correlation potentials: Time-dependent density-functional theory calculations of molecular excitation spectra , 2000 .
[134] David E. Bernholdt,et al. High performance computational chemistry: An overview of NWChem a distributed parallel application , 2000 .
[135] T. Straatsma,et al. The Molecular Dynamics Module of Nwchem - Design and Application in Protein Simulations , 2000 .
[136] Tjerk P. Straatsma,et al. NWChem: Exploiting parallelism in molecular simulations , 2000 .
[137] D. Marx. Ab initio molecular dynamics: Theory and Implementation , 2000 .
[138] J. G. Snijders,et al. Gradients in the ab initio scalar zeroth-order regular approximation (ZORA) approach , 2000 .
[139] Kimihiko Hirao,et al. Numerical illustration of third-order Douglas–Kroll method: atomic and molecular properties of superheavy element 112 , 2000 .
[140] Karol Kowalski,et al. The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches , 2000 .
[141] Martin Head-Gordon,et al. A second-order correction to singles and doubles coupled-cluster methods based on a perturbative expansion of a similarity-transformed Hamiltonian , 2000 .
[142] G. Henkelman,et al. Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points , 2000 .
[143] G. Henkelman,et al. A climbing image nudged elastic band method for finding saddle points and minimum energy paths , 2000 .
[144] Progress and challenges in the theory and interpretation of X-ray spectra. , 2001 .
[145] T. Straatsma,et al. Computer simulation of the rough lipopolysaccharide membrane of Pseudomonas aeruginosa. , 2001, Biophysical journal.
[146] Michel Dupuis,et al. New integral transforms for molecular properties and application to a massively parallel GIAO-SCF implementation , 2001 .
[147] Rodney J. Bartlett,et al. Coupled-cluster theory for excited electronic states: The full equation-of-motion coupled-cluster single, double, and triple excitation method , 2001 .
[148] Martin Head-Gordon,et al. A second-order perturbative correction to the coupled-cluster singles and doubles method: CCSD(2) , 2001 .
[149] Karol Kowalski,et al. The active-space equation-of-motion coupled-cluster methods for excited electronic states: Full EOMCCSDt , 2001 .
[150] Marcel Nooijen,et al. Towards a general multireference coupled cluster method: automated implementation of open-shell CCSD method for doublet states , 2001 .
[151] Tjerk P. Straatsma,et al. Load balancing of molecular dynamics simulation with NWChem , 2001, IBM Syst. J..
[152] J. Nichols,et al. Orbital energy analysis with respect to LDA and self-interaction corrected exchange-only potentials , 2001 .
[153] Eric J. Bylaska,et al. Parallel Implementation of the Projector Augmented Plane Wave Method for Charged Systems , 2002 .
[154] Marcel Nooijen,et al. State Selective Equation of Motion Coupled Cluster Theory: Some Preliminary Results , 2002 .
[155] L. Reining,et al. Electronic excitations: density-functional versus many-body Green's-function approaches , 2002 .
[156] T P Straatsma,et al. Molecular structure of the outer bacterial membrane of Pseudomonas aeruginosa via classical simulation. , 2002, Biopolymers.
[157] D. Peter Tieleman,et al. A consistent potential energy parameter set for lipids: dipalmitoylphosphatidylcholine as a benchmark of the GROMOS96 45A3 force field , 2003, European Biophysics Journal.
[158] Molecular Dynamics Simulations of the Goethite-water Interface , 2003 .
[159] So Hirata,et al. A New, Self-Contained Asymptotic Correction Scheme To Exchange-Correlation Potentials for Time-Dependent Density Functional Theory , 2003 .
[160] V. E. Henson. Multigrid methods nonlinear problems: an overview , 2003, IS&T/SPIE Electronic Imaging.
[161] T P Straatsma,et al. Molecular basis for microbial adhesion to geochemical surfaces: computer simulation of Pseudomonas aeruginosa adhesion to goethite. , 2003, Biophysical journal.
[162] Jiří Pittner,et al. Continuous transition between Brillouin-Wigner and Rayleigh-Schrödinger perturbation theory, generalized Bloch equation, and Hilbert space multireference coupled cluster , 2003 .
[163] R. Bartlett,et al. Equation-of-motion coupled cluster method with full inclusion of connected triple excitations for electron-attached states: EA-EOM-CCSDT , 2003 .
[164] Karen Schuchardt,et al. The Extensible Computational Chemistry Environment: A Problem Solving Environment for High Performance Theoretical Chemistry , 2003, International Conference on Computational Science.
[165] M. Dupuis,et al. An ab initio model of electron transport in hematite (α-Fe2O3) basal planes , 2003 .
[166] Rodney J. Bartlett,et al. Equation-of-motion coupled cluster method with full inclusion of the connected triple excitations for ionized states: IP-EOM-CCSDT , 2003 .
[167] S. Hirata. Tensor Contraction Engine: Abstraction and Automated Parallel Implementation of Configuration-Interaction, Coupled-Cluster, and Many-Body Perturbation Theories , 2003 .
[168] Robert J. Harrison,et al. Global arrays: A nonuniform memory access programming model for high-performance computers , 1996, The Journal of Supercomputing.
[169] So Hirata,et al. Combined coupled-cluster and many-body perturbation theories. , 2004, The Journal of chemical physics.
[170] Jürgen Gauss,et al. Calculation of excited-state properties using general coupled-cluster and configuration-interaction models. , 2004, The Journal of chemical physics.
[171] Angel Rubio,et al. Propagators for the time-dependent Kohn-Sham equations. , 2004, The Journal of chemical physics.
[172] R. Martin,et al. Electronic Structure: Basic Theory and Practical Methods , 2004 .
[173] Thomas Bondo Pedersen,et al. Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decompositions. , 2004, The Journal of chemical physics.
[174] Jarek Nieplocha,et al. Component‐based integration of chemistry and optimization software , 2004, Journal of computational chemistry.
[175] Karol Kowalski,et al. New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states. , 2004, The Journal of chemical physics.
[176] R. Martin. Electronic Structure: Density functional theory: foundations , 2004 .
[177] So Hirata,et al. Higher-order equation-of-motion coupled-cluster methods. , 2004, The Journal of chemical physics.
[178] T. Voorhis,et al. Direct optimization method to study constrained systems within density-functional theory , 2005 .
[179] E. Bylaska,et al. Kinetic Evidence for Five-Coordination in AlOH(aq)2+ Ion , 2005, Science.
[180] Christoph van Wüllen,et al. Accurate and efficient treatment of two-electron contributions in quasirelativistic high-order Douglas-Kroll density-functional calculations. , 2005, The Journal of chemical physics.
[181] Henrik Rydberg,et al. Van der Waals Density Functional Theory with Applications , 2005 .
[182] Karol Kowalski,et al. Extensive generalization of renormalized coupled-cluster methods. , 2005, The Journal of chemical physics.
[183] Andrew Canning,et al. Scaling first-principles plane-wave codes to thousands of processors , 2005, Comput. Phys. Commun..
[184] David E. Bernholdt,et al. Synthesis of High-Performance Parallel Programs for a Class of ab Initio Quantum Chemistry Models , 2005, Proceedings of the IEEE.
[185] J. Greve,et al. Abstracts of papers , 2005, Pharmaceutisch Weekblad.
[186] T P Straatsma,et al. Scalable molecular dynamics , 2005 .
[187] Chris Oostenbrink,et al. An improved nucleic acid parameter set for the GROMOS force field , 2005, J. Comput. Chem..
[188] Roberto D. Lins,et al. A new GROMOS force field for hexopyranose‐based carbohydrates , 2005, J. Comput. Chem..
[189] So Hirata,et al. Symbolic Algebra in Quantum Chemistry , 2006 .
[190] Dhabaleswar K. Panda,et al. High Performance Remote Memory Access Communication: The Armci Approach , 2006, Int. J. High Perform. Comput. Appl..
[191] Qin Wu,et al. Direct calculation of electron transfer parameters through constrained density functional theory. , 2006, The journal of physical chemistry. A.
[192] E. Vanden-Eijnden,et al. A temperature accelerated method for sampling free energy and determining reaction pathways in rare events simulations , 2006 .
[193] James Arthur Kohl,et al. A Component Architecture for High-Performance Scientific Computing , 2006, Int. J. High Perform. Comput. Appl..
[194] S. Hirata,et al. Higher-order equation-of-motion coupled-cluster methods for ionization processes. , 2006, The Journal of chemical physics.
[195] J. V. Lenthe,et al. Note on the calculation of analytical Hessians in the zeroth‐order regular approximation (ZORA) , 2006 .
[196] P. Piecuch,et al. Efficient formulation and computer implementation of the active-space electron-attached and ionized equation-of-motion coupled-cluster methods. , 2006, The Journal of chemical physics.
[197] A. Laio,et al. Equilibrium free energies from nonequilibrium metadynamics. , 2006, Physical Review Letters.
[198] Jarek Nieplocha,et al. Advances, Applications and Performance of the Global Arrays Shared Memory Programming Toolkit , 2006, Int. J. High Perform. Comput. Appl..
[199] Troy Van Voorhis,et al. Constrained Density Functional Theory and Its Application in Long-Range Electron Transfer. , 2006 .
[200] Eric J. Bylaska,et al. New development of self-interaction corrected DFT for extended systems applied to the calculation of native defects in 3C–SiC , 2006 .
[201] Marat Valiev,et al. Hybrid approach for free energy calculations with high-level methods: application to the SN2 reaction of CHCl3 and OH- in water. , 2007, The Journal of chemical physics.
[202] T. P. Straatsma,et al. Free Energy by Molecular Simulation , 2007 .
[203] Jarek Nieplocha,et al. Global Arrays User Manual , 2007 .
[204] M. Parrinello,et al. Canonical sampling through velocity rescaling. , 2007, The Journal of chemical physics.
[205] E. Bylaska,et al. Ab initio calculation of isotopic fractionation in B(OH)3(aq) and BOH4-(aq). , 2007, Journal of the American Chemical Society.
[206] Theresa L. Windus,et al. Components for integral evaluation in quantum chemistry , 2008, J. Comput. Chem..
[207] T. Straatsma,et al. Molecular Dynamics of Organophosphorous Hydrolases Bound to the Nerve Agent Soman. , 2007, Journal of chemical theory and computation.
[208] Francesco A Evangelista,et al. Coupling term derivation and general implementation of state-specific multireference coupled cluster theories. , 2007, The Journal of chemical physics.
[209] M. Parrinello,et al. Accurate sampling using Langevin dynamics. , 2007, Physical review. E, Statistical, nonlinear, and soft matter physics.
[210] T. Straatsma,et al. Dynamic protonation equilibrium of solvated acetic acid. , 2007, Angewandte Chemie.
[211] Eric Vanden-Eijnden,et al. Simplified and improved string method for computing the minimum energy paths in barrier-crossing events. , 2007, The Journal of chemical physics.
[212] K. Dyall,et al. Introduction to Relativistic Quantum Chemistry , 2007 .
[213] J. Hammond,et al. Dynamic polarizabilities of polyaromatic hydrocarbons using coupled-cluster linear response theory. , 2007, The Journal of chemical physics.
[214] Naga K. Govindaraju,et al. A Survey of General‐Purpose Computation on Graphics Hardware , 2007 .
[215] S. Hirata,et al. Higher-order equation-of-motion coupled-cluster methods for electron attachment. , 2007, The Journal of chemical physics.
[216] Gerhard Klimeck,et al. nanoHUB.org: Advancing Education and Research in Nanotechnology , 2008, Computing in Science & Engineering.
[217] T. Straatsma,et al. Influence of the B-band O-antigen chain in the structure and electrostatics of the lipopolysaccharide membrane of Pseudomonas aeruginosa , 2008 .
[218] Roberto D Lins,et al. Computer simulation of uranyl uptake by the rough lipopolysaccharide membrane of Pseudomonas aeruginosa. , 2008, Biomacromolecules.
[219] Noel M. O'Boyle,et al. cclib: A library for package‐independent computational chemistry algorithms , 2008, J. Comput. Chem..
[220] T. Straatsma,et al. In vitro evolution of a peptide with a hematite binding motif that may constitute a natural metal-oxide binding archetype. , 2008, Environmental science & technology.
[221] Marat Valiev,et al. Combined quantum mechanical and molecular mechanics studies of the electron-transfer reactions involving carbon tetrachloride in solution. , 2008, The journal of physical chemistry. A.
[222] T. Straatsma,et al. Characterization of Chitin and Chitosan Molecular Structure in Aqueous Solution. , 2008, Journal of chemical theory and computation.
[223] T. P. Straatsma. Data Intensive Analysis of Biomolecular Simulations , 2008 .
[224] Tjerk P. Straatsma,et al. Northwest Trajectory Analysis Capability: A Platform for Enhancing Computational Biophysics Analysis , 2008 .
[225] François Gygi,et al. Architecture of Qbox: A scalable first-principles molecular dynamics code , 2008, IBM J. Res. Dev..
[226] Jürgen Gauss,et al. Triple excitations in state-specific multireference coupled cluster theory: application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems. , 2008, The Journal of chemical physics.
[227] T. Straatsma,et al. Towards Simulations of Outer Membrane Proteins in Lipopolysaccharide Membranes , 2008 .
[228] Tomasz Adam Wesolowski,et al. Embedding a multideterminantal wave function in an orbital-free environment , 2008 .
[229] T. Straatsma,et al. Assessment of the convergence of molecular dynamics simulations of lipopolysaccharide membranes , 2008 .
[230] Fujio Izumi,et al. VESTA: a three-dimensional visualization system for electronic and structural analysis , 2008 .
[231] Karol Kowalski,et al. Coupled cluster calculations for static and dynamic polarizabilities of C60. , 2008, The Journal of chemical physics.
[232] E. Vanden-Eijnden,et al. Single-sweep methods for free energy calculations. , 2007, The Journal of chemical physics.
[233] C. Cramer,et al. Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions. , 2009, The journal of physical chemistry. B.
[234] Isaiah Shavitt,et al. Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory , 2009 .
[235] R. Lins,et al. Electrostatic Cooperativity of Hydroxyl Groups at Metal Oxide Surfaces , 2009 .
[236] Jeff R. Hammond,et al. Accurate dipole polarizabilities for water clusters n=2-12 at the coupled-cluster level of theory and benchmarking of various density functionals. , 2009, The Journal of chemical physics.
[237] T. Straatsma,et al. Characterization of the outer membrane protein OprF of Pseudomonas aeruginosa in a lipopolysaccharide membrane by computer simulation , 2009, Proteins.
[238] Martin Head-Gordon,et al. The perfect quadruples model for electron correlation in a valence active space. , 2009, The Journal of chemical physics.
[239] Niranjan Govind,et al. Gaussian Basis Set and Planewave Relativistic Spin-Orbit Methods in NWChem. , 2009, Journal of chemical theory and computation.
[240] N. Govind,et al. Electric Field Gradients Calculated from Two-Component Hybrid Density Functional Theory Including Spin-Orbit Coupling. , 2010, Journal of chemical theory and computation.
[241] S. Grimme,et al. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. , 2010, The Journal of chemical physics.
[242] Edoardo Aprà,et al. High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16 , 2010 .
[243] Tjerk P. Straatsma,et al. NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations , 2010, Comput. Phys. Commun..
[244] Alexander D. MacKerell,et al. CHARMM general force field: A force field for drug‐like molecules compatible with the CHARMM all‐atom additive biological force fields , 2009, J. Comput. Chem..
[245] Roland Lindh,et al. Utilizing high performance computing for chemistry: parallel computational chemistry. , 2010, Physical chemistry chemical physics : PCCP.
[246] P. Pascutti,et al. The role of nonbonded interactions in the conformational dynamics of organophosphorous hydrolase adsorbed onto functionalized mesoporous silica surfaces. , 2010, The journal of physical chemistry. B.
[247] D. Truhlar,et al. Applications and validations of the Minnesota density functionals , 2011 .
[248] P. Pascutti,et al. Conformational variability of organophosphorus hydrolase upon soman and paraoxon binding. , 2011, The journal of physical chemistry. B.
[249] Beverly A. Sanders,et al. The Super Instruction Architecture: A Framework for High-Productivity Parallel Implementation of Coupled-Cluster Methods on Petascale Computers , 2011 .
[250] N. Govind,et al. Advances in Scalable Computational Chemistry: NWChem , 2011 .
[251] Sriram Krishnamoorthy,et al. GPU-Based Implementations of the Noniterative Regularized-CCSD(T) Corrections: Applications to Strongly Correlated Systems. , 2011, Journal of chemical theory and computation.
[252] Beverly A. Sanders,et al. Software design of ACES III with the super instruction architecture , 2011 .
[253] Stefan Grimme,et al. Effect of the damping function in dispersion corrected density functional theory , 2011, J. Comput. Chem..
[254] V. Tipparaju,et al. Role of Many-Body Effects in Describing Low-Lying Excited States of π-Conjugated Chromophores: High-Level Equation-of-Motion Coupled-Cluster Studies of Fused Porphyrin Systems. , 2011, Journal of chemical theory and computation.
[255] Massimiliano Bonomi,et al. Metadynamics , 2019, ioChem-BD Computational Chemistry Datasets.
[256] Jochen Autschbach,et al. Time-dependent density functional theory for calculating origin-independent optical rotation and rotatory strength tensors. , 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.
[257] Trond Saue,et al. Relativistic Hamiltonians for chemistry: a primer. , 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.
[258] Eric J. Bylaska,et al. Large‐Scale Plane‐Wave‐Based Density Functional Theory: Formalism, Parallelization, and Applications , 2011 .
[259] N. Govind,et al. Scalar Relativistic Computations of Nuclear Magnetic Shielding and g-Shifts with the Zeroth-Order Regular Approximation and Range-Separated Hybrid Density Functionals. , 2011, Journal of chemical theory and computation.
[260] N. Govind,et al. Optical rotation calculated with time-dependent density functional theory: the OR45 benchmark. , 2011, The journal of physical chemistry. A.
[261] Lukas Krämer,et al. Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations , 2011, Parallel Comput..
[262] J. Reimers. Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology , 2011 .
[263] Scott B. Baden,et al. Parallel implementation of γ‐point pseudopotential plane‐wave DFT with exact exchange , 2011, J. Comput. Chem..
[264] S. Patchkovskii,et al. Calculation of Hyperfine Tensors and Paramagnetic NMR Shifts Using the Relativistic Zeroth-Order Regular Approximation and Density Functional Theory. , 2011, Journal of chemical theory and computation.
[265] Jean-Philip Piquemal,et al. NCIPLOT: a program for plotting non-covalent interaction regions. , 2011, Journal of chemical theory and computation.
[266] R. Lins,et al. Chitosan molecular structure as a function of N-acetylation. , 2011, Biopolymers.
[267] Giovanni Scalmani,et al. Practical computation of electronic excitation in solution: vertical excitation model , 2011 .
[268] Niranjan Govind,et al. Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores. , 2011, Journal of chemical theory and computation.
[269] Jonas Boström,et al. Coupled Cluster and Møller-Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions. , 2012, Journal of chemical theory and computation.
[270] Curvature and Frontier Orbital Energies in Density Functional Theory. , 2012, The journal of physical chemistry letters.
[271] Tian Lu,et al. Multiwfn: A multifunctional wavefunction analyzer , 2012, J. Comput. Chem..
[272] Leeor Kronik,et al. Quasiparticle spectra from a nonempirical optimally tuned range-separated hybrid density functional. , 2012, Physical review letters.
[273] J. Autschbach,et al. Analysis of Optical Activity in Terms of Bonds and Lone-Pairs: The Exceptionally Large Optical Rotation of Norbornenone. , 2012, Journal of chemical theory and computation.
[274] Edoardo Aprà,et al. Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level Parallelism. , 2012, Journal of chemical theory and computation.
[275] E. Bylaska,et al. Ion association in AlCl3 aqueous solutions from constrained first-principles molecular dynamics. , 2012, Inorganic chemistry.
[276] Finite temperature free energy calculations in NWChem : Metadynamics and Umbrella Sampling-WHAM , 2012 .
[277] Edoardo Aprà,et al. Implementation of the multireference Brillouin-Wigner and Mukherjee's coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism. , 2012, The Journal of chemical physics.
[278] Markus Reiher,et al. Exact decoupling of the relativistic Fock operator , 2012, Theoretical Chemistry Accounts.
[279] N. Govind,et al. Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption. , 2012, Journal of chemical theory and computation.
[280] E. Bylaska,et al. Structure and hydrolysis of the U(IV), U(V), and U(VI) aqua ions from ab initio molecular simulations. , 2012, Inorganic chemistry.
[281] M. Valiev,et al. Integral Equation Theory of Molecular Solvation Coupled with Quantum Mechanical/Molecular Mechanics Method in NWChem Package. , 2012, Journal of chemical theory and computation.
[282] Victor H Rusu,et al. GROMOS 53A6GLYC, an Improved GROMOS Force Field for Hexopyranose-Based Carbohydrates. , 2012, Journal of chemical theory and computation.
[283] E. Bylaska,et al. Near-Quantitative Agreement of Model-Free DFT-MD Predictions with XAFS Observations of the Hydration Structure of Highly Charged Transition-Metal Ions. , 2012, The journal of physical chemistry letters.
[284] J. Autschbach,et al. Tuned Range-Separated Time-Dependent Density Functional Theory Applied to Optical Rotation. , 2012, Journal of chemical theory and computation.
[285] Markus Reiher,et al. Two-Component Relativistic Calculations of Electric-Field Gradients Using Exact Decoupling Methods: Spin-orbit and Picture-Change Effects. , 2012, Journal of chemical theory and computation.
[286] Free energies and mechanisms of water exchange around Uranyl from first principles molecular dynamics , 2012 .
[287] Jochen Autschbach,et al. Scalar Relativistic Computations and Localized Orbital Analyses of Nuclear Hyperfine Coupling and Paramagnetic NMR Chemical Shifts. , 2012, Journal of chemical theory and computation.
[288] Marcus D. Hanwell,et al. Avogadro: an advanced semantic chemical editor, visualization, and analysis platform , 2012, Journal of Cheminformatics.
[289] G. Schatz,et al. Time-dependent density functional methods for surface enhanced Raman scattering (SERS) studies , 2012 .
[290] Wibe A de Jong,et al. Coordination and hydrolysis of plutonium ions in aqueous solution using Car-Parrinello molecular dynamics free energy simulations. , 2013, The journal of physical chemistry. A.
[291] J. Autschbach,et al. Relativistic Density Functional Calculations of Hyperfine Coupling with Variational versus Perturbational Treatment of Spin-Orbit Coupling. , 2013, Journal of chemical theory and computation.
[292] Frank Neese,et al. An efficient and near linear scaling pair natural orbital based local coupled cluster method. , 2013, The Journal of chemical physics.
[293] Evgeny Epifanovsky,et al. New implementation of high‐level correlated methods using a general block tensor library for high‐performance electronic structure calculations , 2013, J. Comput. Chem..
[294] Niranjan Govind,et al. Simulating One-Photon Absorption and Resonance Raman Scattering Spectra Using Analytical Excited State Energy Gradients within Time-Dependent Density Functional Theory. , 2013, Journal of chemical theory and computation.
[295] Oreste Villa,et al. Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU-GPU Systems. , 2013, Journal of chemical theory and computation.
[296] Haitao Sun,et al. Influence of the delocalization error and applicability of optimal functional tuning in density functional calculations of nonlinear optical properties of organic donor-acceptor chromophores. , 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.
[297] Tjerk P. Straatsma,et al. On eliminating synchronous communication in molecular simulations to improve scalability , 2013, Comput. Phys. Commun..
[298] Yong Wang,et al. Optical Absorption and Band Gap Reduction in (Fe1–xCrx)2O3 Solid Solutions: A First-Principles Study , 2013 .
[299] Eric J. Bylaska,et al. Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations. , 2013, The Journal of chemical physics.
[300] Evgeny Epifanovsky,et al. General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: theory and benchmarks. , 2013, The Journal of chemical physics.
[301] D. Hamann. Optimized norm-conserving Vanderbilt pseudopotentials , 2013, 1306.4707.
[302] Eric J. Bylaska,et al. Importance of Counteranions on the Hydration Structure of the Curium Ion , 2013 .
[303] A. Otero-de-la-Roza,et al. Non-covalent interactions and thermochemistry using XDM-corrected hybrid and range-separated hybrid density functionals. , 2013, The Journal of chemical physics.
[304] Kurt Stokbro,et al. Improved initial guess for minimum energy path calculations. , 2014, The Journal of chemical physics.
[305] Jean-Luc Fattebert,et al. Accurate and scalable O(N) algorithm for first-principles molecular-dynamics computations on large parallel computers. , 2014, Physical review letters.
[306] Frédéric Bohr,et al. KiSThelP: A program to predict thermodynamic properties and rate constants from quantum chemistry results† , 2014, J. Comput. Chem..
[307] G. Schatz,et al. Time-dependent density functional methods for Raman spectra in open-shell systems. , 2014, The journal of physical chemistry. A.
[308] M. Sushko,et al. Numerical Solution of 3D Poisson-Nernst-Planck Equations Coupled with Classical Density Functional Theory for Modeling Ion and Electron Transport in a Confined Environment , 2014, 1407.0674.
[309] Rui Sun,et al. The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory , 2014, Comput. Phys. Commun..
[310] J. Autschbach. Relativistic calculations of magnetic resonance parameters: background and some recent developments , 2014, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.
[311] A Marek,et al. The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science , 2014, Journal of physics. Condensed matter : an Institute of Physics journal.
[312] Roberto D. Lins,et al. Extension and validation of the GROMOS 53A6glyc parameter set for glycoproteins , 2014, J. Comput. Chem..
[313] Monika Srebro,et al. Delocalization error and "functional tuning" in Kohn-Sham calculations of molecular properties. , 2014, Accounts of chemical research.
[314] Haitao Sun,et al. Electronic Energy Gaps for π-Conjugated Oligomers and Polymers Calculated with Density Functional Theory. , 2014, Journal of chemical theory and computation.
[315] Leonid A. Bulavin,et al. JANPA: An open source cross-platform implementation of the Natural Population Analysis on the Java platform , 2014 .
[316] Kalyana Chadalavada,et al. Optimization of the Coupled Cluster Implementation in NWChem on Petascale Parallel Architectures. , 2014, Journal of chemical theory and computation.
[317] John F. Stanton,et al. A massively parallel tensor contraction framework for coupled-cluster computations , 2014, J. Parallel Distributed Comput..
[318] K. Kowalski,et al. Toward enabling large-scale open-shell equation-of-motion coupled cluster calculations: triplet states of β-carotene. , 2014, The journal of physical chemistry. A.
[319] Yu Zhang,et al. Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory. , 2015, Journal of chemical theory and computation.
[320] Niranjan Govind,et al. Comparison of Real-Time and Linear-Response Time-Dependent Density Functional Theories for Molecular Chromophores Ranging from Sparse to High Densities of States. , 2015, Journal of chemical theory and computation.
[321] Lexing Ying,et al. Compressed Representation of Kohn-Sham Orbitals via Selected Columns of the Density Matrix. , 2014, Journal of chemical theory and computation.
[322] N. Govind,et al. Excited State Absorption from Real-Time Time-Dependent Density Functional Theory. , 2015, Journal of chemical theory and computation.
[323] Jonathan Weare,et al. Computational Tools for Predictive Modeling of Properties in Complex Actinide Systems , 2015 .
[324] Toru Shiozaki,et al. Communication: automatic code generation enables nuclear gradient computations for fully internally contracted multireference theory. , 2015, The Journal of chemical physics.
[325] Haitao Sun,et al. Charge-Transfer Versus Charge-Transfer-Like Excitations Revisited. , 2015, Journal of chemical theory and computation.
[326] Carsten Baldauf,et al. First-Principles Molecular Structure Search with a Genetic Algorithm , 2015, J. Chem. Inf. Model..
[327] Francois Gygi,et al. Optimization algorithm for the generation of ONCV pseudopotentials , 2015, Comput. Phys. Commun..
[328] Justus A. Calvin,et al. Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework. , 2016, The journal of physical chemistry. A.
[329] M. Reiher,et al. Calculated Resonance Vibrational Raman Optical Activity Spectra of Naproxen and Ibuprofen. , 2016, The journal of physical chemistry. A.
[330] Niranjan Govind,et al. Infrared and Raman Spectroscopy from Ab Initio Molecular Dynamics and Static Normal Mode Analysis: The C-H Region of DMSO as a Case Study. , 2016, The journal of physical chemistry. B.
[331] E. Bylaska,et al. Strengthening of the Coordination Shell by Counter Ions in Aqueous Th4+ Solutions. , 2016, The journal of physical chemistry. A.
[332] Eric J. Bylaska,et al. First Principles Estimation of Geochemically Important Transition Metal Oxide Properties , 2016 .
[333] Frank Neese,et al. Sparse maps--A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory. , 2016, The Journal of chemical physics.
[334] E. Aprà,et al. Implementation of High-Order Multireference Coupled-Cluster Methods on Intel Many Integrated Core Architecture. , 2016, Journal of chemical theory and computation.
[335] Gert Vriend,et al. Molden 2.0: quantum chemistry meets proteins , 2017, Journal of Computer-Aided Molecular Design.
[336] J. Hammond,et al. Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes. , 2017, The journal of physical chemistry. A.
[337] Michael Walter,et al. The atomic simulation environment-a Python library for working with atoms. , 2017, Journal of physics. Condensed matter : an Institute of Physics journal.
[338] Tp Straatsma,et al. Exascale scientific applications: Scalability and performance portability , 2017 .
[339] N. Govind,et al. Excited-state absorption in tetrapyridyl porphyrins: comparing real-time and quadratic-response time-dependent density functional theory. , 2017, Physical chemistry chemical physics : PCCP.
[340] E. Bylaska. Plane-Wave DFT Methods for Chemistry , 2017 .
[341] S. Mukamel,et al. X-ray circular dichroism signals: a unique probe of local molecular chirality† †Electronic supplementary information (ESI) available: Molecular coordinates, more relevant molecular orbital plots and detailed calculation results. See DOI: 10.1039/c7sc01347g Click here for additional data file. , 2017, Chemical science.
[342] Chao Yang,et al. Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory , 2017, Comput. Phys. Commun..
[343] L. Ghiringhelli,et al. Intense fluorescence of Au20. , 2017, The Journal of chemical physics.
[344] A. Andersen,et al. Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians. , 2017, Journal of chemical theory and computation.
[345] K. Schafer,et al. Attosecond Charge Migration with TDDFT: Accurate Dynamics from a Well-Defined Initial State. , 2017, The journal of physical chemistry letters.
[346] J. Autschbach. Relativistic Effects on Electron-Nucleus Hyperfine Coupling Studied with an Exact 2-Component (X2C) Hamiltonian. , 2017, Journal of chemical theory and computation.
[347] Michael Klemm,et al. Performance Evaluation of NWChem Ab-Initio Molecular Dynamics (AIMD) Simulations on the Intel® Xeon Phi™ Processor , 2017, ISC Workshops.
[348] Tjerk P. Straatsma,et al. Transitioning NWChem to the Next Generation of Manycore Machines , 2017 .
[349] J. Olsen,et al. Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations. , 2017, The Journal of chemical physics.
[350] Frank Neese,et al. SparseMaps-A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals. , 2017, The Journal of chemical physics.
[351] S. Mukamel,et al. Phase Cycling RT-TDDFT Simulation Protocol for Nonlinear XUV and X-ray Molecular Spectroscopy. , 2018, The journal of physical chemistry letters.
[352] M. Valiev,et al. Site density models of inhomogeneous classical molecular liquids , 2018, Journal of Statistical Mechanics: Theory and Experiment.
[353] B. Peng,et al. Green's Function Coupled-Cluster Approach: Simulating Photoelectron Spectra for Realistic Molecular Systems. , 2018, Journal of Chemical Theory and Computation.
[354] E. Bylaska,et al. Corresponding Orbitals Derived from Periodic Bloch States for Electron Transfer Calculations of Transition Metal Oxides. , 2018, Journal of chemical theory and computation.
[355] M. Reiher,et al. Redox-Active Chiroptical Switching in Mono- and Bis-Iron Ethynylcarbo[6]helicenes Studied by Electronic and Vibrational Circular Dichroism and Resonance Raman Optical Activity. , 2018, Chemistry.
[356] Christoph Junghans,et al. Electronic Excitations in Complex Molecular Environments: Many-Body Green’s Functions Theory in VOTCA-XTP , 2018, Journal of chemical theory and computation.
[357] Khachik Sargsyan,et al. Accelerated saddle point refinement through full exploitation of partial Hessian diagonalization. , 2019, Journal of chemical theory and computation.
[358] Martin Rötteler,et al. Q# and NWChem: Tools for Scalable Quantum Chemistry on Quantum Computers , 2019, ArXiv.
[359] N. Govind,et al. Double core hole valence-to-core x-ray emission spectroscopy: A theoretical exploration using time-dependent density functional theory. , 2019, The Journal of chemical physics.
[360] A. Vela,et al. Generalized Gradient Approximation Exchange Energy Functional with Near-Best Semilocal Performance. , 2018, Journal of chemical theory and computation.
[361] T. Straatsma. Lipopolysaccharide Membranes and Membrane Proteins of Pseudomonas aeruginosa Studied by Computer Simulation , 2019, Recent Progress in Computational Sciences and Engineering.
[362] Steven Vandenbrande,et al. i-PI 2.0: A universal force engine for advanced molecular simulations , 2018, Comput. Phys. Commun..
[363] N. Govind,et al. A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics. , 2019, The Journal of chemical physics.
[364] Henrik Koch,et al. An efficient algorithm for Cholesky decomposition of electron repulsion integrals. , 2018, The Journal of chemical physics.
[365] Robert J. Harrison,et al. Developing a Computational Chemistry Framework for the Exascale Era , 2019, Computing in Science & Engineering.
[366] Justus A. Calvin,et al. Coupled‐cluster singles, doubles and perturbative triples with density fitting approximation for massively parallel heterogeneous platforms , 2019, International Journal of Quantum Chemistry.
[367] S. Mukamel,et al. Resonant X-ray Sum-Frequency-Generation Spectroscopy of K-edges in Acetyl Fluoride. , 2019, Journal of chemical theory and computation.
[368] You Lu,et al. Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment. , 2018, Journal of chemical theory and computation.
[369] Nicholas P. Bauman,et al. Downfolding of many-body Hamiltonians using active-space models: Extension of the sub-system embedding sub-algebras approach to unitary coupled cluster formalisms. , 2019, The Journal of chemical physics.
[370] J. Gauss,et al. Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks. , 2019, The Journal of chemical physics.
[371] M. Valiev,et al. Chemical bond effects in classical site density functional theory of inhomogeneous molecular liquids. , 2020, The Journal of chemical physics.
[372] M. Nadeau,et al. Proteins : Structure , Function , and Bioinformatics , 2022 .